(4R,7R)-2-methyl-N-(6-methyl-2-pyridinyl)-4-(4-methylsulfanylphenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide

C30H29N3O2S — CID 92844679

About (4R,7R)-2-methyl-N-(6-methyl-2-pyridinyl)-4-(4-methylsulfanylphenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide

(4R,7R)-2-methyl-N-(6-methyl-2-pyridinyl)-4-(4-methylsulfanylphenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide (PubChem CID 92844679) has the molecular formula C30H29N3O2S and a molecular weight of 495.65 g/mol. Its IUPAC name is (4R,7R)-2-methyl-N-(6-methyl-2-pyridinyl)-4-(4-methylsulfanylphenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide.

Molecular Properties

• Compound Name: (4R,7R)-2-methyl-N-(6-methyl-2-pyridinyl)-4-(4-methylsulfanylphenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
• PubChem CID: 92844679
• Molecular Formula: C30H29N3O2S
• Molecular Weight: 495.65 g/mol
• Exact Mass: 495.20
• IUPAC Name: (4R,7R)-2-methyl-N-(6-methyl-2-pyridinyl)-4-(4-methylsulfanylphenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
• SMILES: CSc1ccc([C@H]2C(C(=O)Nc3cccc(C)n3)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc1
• InChI: InChI=1S/C30H29N3O2S/c1-18-8-7-11-26(31-18)33-30(35)27-19(2)32-24-16-22(20-9-5-4-6-10-20)17-25(34)29(24)28(27)21-12-14-23(36-3)15-13-21/h4-15,22,28,32H,16-17H2,1-3H3,(H,31,33,35)/t22-,28+/m1/s1
• InChIKey: SCASAAVSKZRAES-DFHRPNOPSA-N
• XLogP: 6.11
• TPSA: 71.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.65
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (4R,7R)-2-methyl-N-(6-methyl-2-pyridinyl)-4-(4-methylsulfanylphenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide?

The IUPAC name of (4R,7R)-2-methyl-N-(6-methyl-2-pyridinyl)-4-(4-methylsulfanylphenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide (CID 92844679) is (4R,7R)-2-methyl-N-(6-methyl-2-pyridinyl)-4-(4-methylsulfanylphenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide.

What is the SMILES notation for (4R,7R)-2-methyl-N-(6-methyl-2-pyridinyl)-4-(4-methylsulfanylphenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide?

The canonical SMILES for (4R,7R)-2-methyl-N-(6-methyl-2-pyridinyl)-4-(4-methylsulfanylphenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide is CSc1ccc([C@H]2C(C(=O)Nc3cccc(C)n3)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc1.

What is the InChIKey of (4R,7R)-2-methyl-N-(6-methyl-2-pyridinyl)-4-(4-methylsulfanylphenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide?

The InChIKey is SCASAAVSKZRAES-DFHRPNOPSA-N. The full InChI is InChI=1S/C30H29N3O2S/c1-18-8-7-11-26(31-18)33-30(35)27-19(2)32-24-16-22(20-9-5-4-6-10-20)17-25(34)29(24)28(27)21-12-14-23(36-3)15-13-21/h4-15,22,28,32H,16-17H2,1-3H3,(H,31,33,35)/t22-,28+/m1/s1.

What are the key properties of (4R,7R)-2-methyl-N-(6-methyl-2-pyridinyl)-4-(4-methylsulfanylphenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide?

(4R,7R)-2-methyl-N-(6-methyl-2-pyridinyl)-4-(4-methylsulfanylphenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide has a molecular weight of 495.65 g/mol, XLogP of 6.11, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,7R)-2-methyl-N-(6-methyl-2-pyridinyl)-4-(4-methylsulfanylphenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide is sourced from PubChem (CID 92844679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).