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

C31H30N2O4 — CID 7894791

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

(4S)-N-(2-methoxyphenyl)-2-methyl-5-oxo-4-(2-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-3H-quinoline-3-carboxamide (PubChem CID 7894791) has the molecular formula C31H30N2O4 and a molecular weight of 494.59 g/mol. Its IUPAC name is (4S)-N-(2-methoxyphenyl)-2-methyl-5-oxo-4-(2-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-3H-quinoline-3-carboxamide.

Molecular Properties

• Compound Name: (4S)-N-(2-methoxyphenyl)-2-methyl-5-oxo-4-(2-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-3H-quinoline-3-carboxamide
• PubChem CID: 7894791
• Molecular Formula: C31H30N2O4
• Molecular Weight: 494.59 g/mol
• Exact Mass: 494.22
• IUPAC Name: (4S)-N-(2-methoxyphenyl)-2-methyl-5-oxo-4-(2-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-3H-quinoline-3-carboxamide
• SMILES: COc1ccccc1NC(=O)C1C(C)=NC2=C(C(=O)CCC2)[C@@H]1c1ccccc1OCc1ccccc1
• InChI: InChI=1S/C31H30N2O4/c1-20-28(31(35)33-23-14-7-9-18-27(23)36-2)29(30-24(32-20)15-10-16-25(30)34)22-13-6-8-17-26(22)37-19-21-11-4-3-5-12-21/h3-9,11-14,17-18,28-29H,10,15-16,19H2,1-2H3,(H,33,35)/t28?,29-/m1/s1
• InChIKey: XLUXMABWLPPJAK-YPJJGMIRSA-N
• XLogP: 6.09
• TPSA: 76.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.59
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (4S)-N-(2-methoxyphenyl)-2-methyl-5-oxo-4-(2-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-3H-quinoline-3-carboxamide (CID 7894791) is (4S)-N-(2-methoxyphenyl)-2-methyl-5-oxo-4-(2-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-3H-quinoline-3-carboxamide.

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

The canonical SMILES for (4S)-N-(2-methoxyphenyl)-2-methyl-5-oxo-4-(2-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-3H-quinoline-3-carboxamide is COc1ccccc1NC(=O)C1C(C)=NC2=C(C(=O)CCC2)[C@@H]1c1ccccc1OCc1ccccc1.

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

The InChIKey is XLUXMABWLPPJAK-YPJJGMIRSA-N. The full InChI is InChI=1S/C31H30N2O4/c1-20-28(31(35)33-23-14-7-9-18-27(23)36-2)29(30-24(32-20)15-10-16-25(30)34)22-13-6-8-17-26(22)37-19-21-11-4-3-5-12-21/h3-9,11-14,17-18,28-29H,10,15-16,19H2,1-2H3,(H,33,35)/t28?,29-/m1/s1.

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

(4S)-N-(2-methoxyphenyl)-2-methyl-5-oxo-4-(2-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-3H-quinoline-3-carboxamide has a molecular weight of 494.59 g/mol, XLogP of 6.09, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-N-(2-methoxyphenyl)-2-methyl-5-oxo-4-(2-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-3H-quinoline-3-carboxamide is sourced from PubChem (CID 7894791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).