AC1NKNWI
2-[3-(1,3-benzodioxol-5-ylamino)-2-oxopropyl]sulfanyl-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile
Also Known As: 2-((3-(benzo[d][1,3]dioxol-5-ylamino)-2-oxopropyl)thio)-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile|2-[3-(1,3-benzodioxol-5-ylamino)-2-oxopropyl]sulfanyl-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile|2-{[3-(1,3-benzodioxol-5-ylamino)-2-oxopropyl]sulfanyl}-5-hydroxy-4-(4-methoxyphenyl)-7,7-dimethyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile
| Molecular Formula | C29H29N3O5S |
|---|---|
| Molecular Weight | 531.1828 g/mol |
| LogP | 4.90348 |
| Topological Polar Surface Area | 109.68 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 9 |
| Rotatable Bonds | 8 |
| Exact Mass | 531.1828 |
| Monoisotopic Mass | 531.1828 |
| Heavy Atoms | 38 |
| Complexity | 1387.914 |
Chemical Identifiers
| CAS Number | 899409-76-8 |
|---|---|
| SMILES | CC1(CC2=C(C(C(=C(N2)SCC(=O)CNC3=CC4=C(C=C3)OCO4)C#N)C5=CC=C(C=C5)OC)C(=O)C1)C |
Product Overview
AC1NKNWI (CAS 899409-76-8), with molecular formula C29H29N3O5S and molecular weight 531.1828 g/mol. IUPAC: 2-[3-(1,3-benzodioxol-5-ylamino)-2-oxopropyl]sulfanyl-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile.