(4S,7S)-4-(1,3-benzodioxol-5-yl)-7-(3,4-dimethoxyphenyl)-N-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide

C33H32N2O7 — CID 92853583

About (4S,7S)-4-(1,3-benzodioxol-5-yl)-7-(3,4-dimethoxyphenyl)-N-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide

(4S,7S)-4-(1,3-benzodioxol-5-yl)-7-(3,4-dimethoxyphenyl)-N-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide (PubChem CID 92853583) has the molecular formula C33H32N2O7 and a molecular weight of 568.63 g/mol. Its IUPAC name is (4S,7S)-4-(1,3-benzodioxol-5-yl)-7-(3,4-dimethoxyphenyl)-N-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide.

Molecular Properties

• Compound Name: (4S,7S)-4-(1,3-benzodioxol-5-yl)-7-(3,4-dimethoxyphenyl)-N-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
• PubChem CID: 92853583
• Molecular Formula: C33H32N2O7
• Molecular Weight: 568.63 g/mol
• Exact Mass: 568.22
• IUPAC Name: (4S,7S)-4-(1,3-benzodioxol-5-yl)-7-(3,4-dimethoxyphenyl)-N-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
• SMILES: COc1ccc(NC(=O)C2=C(C)NC3=C(C(=O)C[C@@H](c4ccc(OC)c(OC)c4)C3)[C@@H]2c2ccc3c(c2)OCO3)cc1
• InChI: InChI=1S/C33H32N2O7/c1-18-30(33(37)35-22-7-9-23(38-2)10-8-22)31(20-6-12-27-29(16-20)42-17-41-27)32-24(34-18)13-21(14-25(32)36)19-5-11-26(39-3)28(15-19)40-4/h5-12,15-16,21,31,34H,13-14,17H2,1-4H3,(H,35,37)/t21-,31+/m0/s1
• InChIKey: BEOFNPMJUXRYNE-JCOAXYOVSA-N
• XLogP: 5.44
• TPSA: 104.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.63
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (4S,7S)-4-(1,3-benzodioxol-5-yl)-7-(3,4-dimethoxyphenyl)-N-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide?

The IUPAC name of (4S,7S)-4-(1,3-benzodioxol-5-yl)-7-(3,4-dimethoxyphenyl)-N-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide (CID 92853583) is (4S,7S)-4-(1,3-benzodioxol-5-yl)-7-(3,4-dimethoxyphenyl)-N-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide.

What is the SMILES notation for (4S,7S)-4-(1,3-benzodioxol-5-yl)-7-(3,4-dimethoxyphenyl)-N-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide?

The canonical SMILES for (4S,7S)-4-(1,3-benzodioxol-5-yl)-7-(3,4-dimethoxyphenyl)-N-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide is COc1ccc(NC(=O)C2=C(C)NC3=C(C(=O)C[C@@H](c4ccc(OC)c(OC)c4)C3)[C@@H]2c2ccc3c(c2)OCO3)cc1.

What is the InChIKey of (4S,7S)-4-(1,3-benzodioxol-5-yl)-7-(3,4-dimethoxyphenyl)-N-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide?

The InChIKey is BEOFNPMJUXRYNE-JCOAXYOVSA-N. The full InChI is InChI=1S/C33H32N2O7/c1-18-30(33(37)35-22-7-9-23(38-2)10-8-22)31(20-6-12-27-29(16-20)42-17-41-27)32-24(34-18)13-21(14-25(32)36)19-5-11-26(39-3)28(15-19)40-4/h5-12,15-16,21,31,34H,13-14,17H2,1-4H3,(H,35,37)/t21-,31+/m0/s1.

What are the key properties of (4S,7S)-4-(1,3-benzodioxol-5-yl)-7-(3,4-dimethoxyphenyl)-N-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide?

(4S,7S)-4-(1,3-benzodioxol-5-yl)-7-(3,4-dimethoxyphenyl)-N-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide has a molecular weight of 568.63 g/mol, XLogP of 5.44, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,7S)-4-(1,3-benzodioxol-5-yl)-7-(3,4-dimethoxyphenyl)-N-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide is sourced from PubChem (CID 92853583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).