(4S)-2-methyl-N-(2-methylphenyl)-5-oxo-4-(3-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide

C31H30N2O3 — CID 996704

About (4S)-2-methyl-N-(2-methylphenyl)-5-oxo-4-(3-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide

(4S)-2-methyl-N-(2-methylphenyl)-5-oxo-4-(3-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide (PubChem CID 996704) has the molecular formula C31H30N2O3 and a molecular weight of 478.59 g/mol. Its IUPAC name is (4S)-2-methyl-N-(2-methylphenyl)-5-oxo-4-(3-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide.

Molecular Properties

• Compound Name: (4S)-2-methyl-N-(2-methylphenyl)-5-oxo-4-(3-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
• PubChem CID: 996704
• Molecular Formula: C31H30N2O3
• Molecular Weight: 478.59 g/mol
• Exact Mass: 478.23
• IUPAC Name: (4S)-2-methyl-N-(2-methylphenyl)-5-oxo-4-(3-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
• SMILES: CC1=C(C(=O)Nc2ccccc2C)[C@@H](c2cccc(OCc3ccccc3)c2)C2=C(CCCC2=O)N1
• InChI: InChI=1S/C31H30N2O3/c1-20-10-6-7-15-25(20)33-31(35)28-21(2)32-26-16-9-17-27(34)30(26)29(28)23-13-8-14-24(18-23)36-19-22-11-4-3-5-12-22/h3-8,10-15,18,29,32H,9,16-17,19H2,1-2H3,(H,33,35)/t29-/m1/s1
• InChIKey: BMKKRERLNWFVBS-GDLZYMKVSA-N
• XLogP: 6.18
• TPSA: 67.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.59
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (4S)-2-methyl-N-(2-methylphenyl)-5-oxo-4-(3-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide (CID 996704) is (4S)-2-methyl-N-(2-methylphenyl)-5-oxo-4-(3-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide.

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

The canonical SMILES for (4S)-2-methyl-N-(2-methylphenyl)-5-oxo-4-(3-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide is CC1=C(C(=O)Nc2ccccc2C)[C@@H](c2cccc(OCc3ccccc3)c2)C2=C(CCCC2=O)N1.

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

The InChIKey is BMKKRERLNWFVBS-GDLZYMKVSA-N. The full InChI is InChI=1S/C31H30N2O3/c1-20-10-6-7-15-25(20)33-31(35)28-21(2)32-26-16-9-17-27(34)30(26)29(28)23-13-8-14-24(18-23)36-19-22-11-4-3-5-12-22/h3-8,10-15,18,29,32H,9,16-17,19H2,1-2H3,(H,33,35)/t29-/m1/s1.

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

(4S)-2-methyl-N-(2-methylphenyl)-5-oxo-4-(3-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide has a molecular weight of 478.59 g/mol, XLogP of 6.18, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-2-methyl-N-(2-methylphenyl)-5-oxo-4-(3-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide is sourced from PubChem (CID 996704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).