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

C28H27N3O2S — CID 1225636

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

(4R,7S)-2-methyl-N-(5-methyl-2-pyridinyl)-4-(3-methylthiophen-2-yl)-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide (PubChem CID 1225636) has the molecular formula C28H27N3O2S and a molecular weight of 469.61 g/mol. Its IUPAC name is (4R,7S)-2-methyl-N-(5-methyl-2-pyridinyl)-4-(3-methylthiophen-2-yl)-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide.

Molecular Properties

• Compound Name: (4R,7S)-2-methyl-N-(5-methyl-2-pyridinyl)-4-(3-methylthiophen-2-yl)-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
• PubChem CID: 1225636
• Molecular Formula: C28H27N3O2S
• Molecular Weight: 469.61 g/mol
• Exact Mass: 469.18
• IUPAC Name: (4R,7S)-2-methyl-N-(5-methyl-2-pyridinyl)-4-(3-methylthiophen-2-yl)-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
• SMILES: CC1=C(C(=O)Nc2ccc(C)cn2)[C@H](c2sccc2C)C2=C(C[C@H](c3ccccc3)CC2=O)N1
• InChI: InChI=1S/C28H27N3O2S/c1-16-9-10-23(29-15-16)31-28(33)24-18(3)30-21-13-20(19-7-5-4-6-8-19)14-22(32)25(21)26(24)27-17(2)11-12-34-27/h4-12,15,20,26,30H,13-14H2,1-3H3,(H,29,31,33)/t20-,26-/m0/s1
• InChIKey: LCIHBDHIEMSISD-FNZWTVRRSA-N
• XLogP: 5.76
• TPSA: 71.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.61
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (4R,7S)-2-methyl-N-(5-methyl-2-pyridinyl)-4-(3-methylthiophen-2-yl)-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide (CID 1225636) is (4R,7S)-2-methyl-N-(5-methyl-2-pyridinyl)-4-(3-methylthiophen-2-yl)-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide.

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

The canonical SMILES for (4R,7S)-2-methyl-N-(5-methyl-2-pyridinyl)-4-(3-methylthiophen-2-yl)-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide is CC1=C(C(=O)Nc2ccc(C)cn2)[C@H](c2sccc2C)C2=C(C[C@H](c3ccccc3)CC2=O)N1.

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

The InChIKey is LCIHBDHIEMSISD-FNZWTVRRSA-N. The full InChI is InChI=1S/C28H27N3O2S/c1-16-9-10-23(29-15-16)31-28(33)24-18(3)30-21-13-20(19-7-5-4-6-8-19)14-22(32)25(21)26(24)27-17(2)11-12-34-27/h4-12,15,20,26,30H,13-14H2,1-3H3,(H,29,31,33)/t20-,26-/m0/s1.

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

(4R,7S)-2-methyl-N-(5-methyl-2-pyridinyl)-4-(3-methylthiophen-2-yl)-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide has a molecular weight of 469.61 g/mol, XLogP of 5.76, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,7S)-2-methyl-N-(5-methyl-2-pyridinyl)-4-(3-methylthiophen-2-yl)-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide is sourced from PubChem (CID 1225636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).