N-Methylnaltrindole
TL;DR: N-Methylnaltrindole (CAS 111555-57-8) is a chemical compound with molecular formula C27H28N2O3 and molecular weight 428.21 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
(1S,2S,13R,21R)-22-(cyclopropylmethyl)-11-methyl-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaene-2,16-diol
Also Known As: N-Methylnaltrindole, 4,8-Methanobenzofuro(2,3-a)pyrido(4,3-b)carbazole-1,8a(9H)-diol, 7-(cyclopropylmethyl)-5,6,7,8,14,14b-hexahydro-14-methyl-, (8R-(4bS*,8alpha,8abeta,14bbeta))-, (1S,2S,13R,21R)-22-(cyclopropylmethyl)-11-methyl-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15(25),16,18-heptaene-2,16-diol, (1S,2S,13R,21R)-22-(cyclopropylmethyl)-11-methyl-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaene-2,16-diol, (4bS,8R)-7-(Cyclopropylmethyl)-14-methyl-4,8alpha-methano-5,6,7,8,8a,9,14,14bbeta-octahydrobenzofuro[2,3-a]pyrido[4,3-b]carbazole-1,8abeta-diol
Technical Specifications
| Molecular Formula | C27H28N2O3 |
| Molecular Weight | 428.21 g/mol |
| XLogP | 3.3 |
| Topological Polar Surface Area (TPSA) | 57.9 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 2 |
| Exact Mass | 428.21 Da |
| Heavy Atoms | 32 |
| Complexity | 804.0 |
| SMILES | CN1C2=CC=CC=C2C3=C1[C@H]4[C@@]56CCN([C@@H]([C@@]5(C3)O)CC7=C6C(=C(C=C7)O)O4)CC8CC8 |
| InChIKey | CRTCCMARDBQOKA-NVSKSXHLSA-N |
Chemical Property Profile of N-Methylnaltrindole
Property Insights of N-Methylnaltrindole
The XLogP value of 3.3 indicates that N-Methylnaltrindole is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 57.9 Ų, N-Methylnaltrindole exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, N-Methylnaltrindole has 2 hydrogen bond donor(s) and 4 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
What is the CAS number of N-Methylnaltrindole?
The CAS number of N-Methylnaltrindole is 111555-57-8.
What is the molecular formula of N-Methylnaltrindole?
The molecular formula of N-Methylnaltrindole is C27H28N2O3.
What is the molecular weight of N-Methylnaltrindole?
The molecular weight of N-Methylnaltrindole is 428.21 g/mol.
Where can I buy N-Methylnaltrindole?
You can request a quote for N-Methylnaltrindole directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for N-Methylnaltrindole?
Yes, CoreyChem provides custom synthesis services for N-Methylnaltrindole and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.