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

C26H21ClN2O4 — CID 51518388

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

(4S)-4-(6-chloro-4-oxochromen-3-yl)-2-methyl-5-oxo-N-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide (PubChem CID 51518388) has the molecular formula C26H21ClN2O4 and a molecular weight of 460.92 g/mol. Its IUPAC name is (4S)-4-(6-chloro-4-oxochromen-3-yl)-2-methyl-5-oxo-N-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide.

Molecular Properties

• Compound Name: (4S)-4-(6-chloro-4-oxochromen-3-yl)-2-methyl-5-oxo-N-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
• PubChem CID: 51518388
• Molecular Formula: C26H21ClN2O4
• Molecular Weight: 460.92 g/mol
• Exact Mass: 460.12
• IUPAC Name: (4S)-4-(6-chloro-4-oxochromen-3-yl)-2-methyl-5-oxo-N-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
• SMILES: CC1=C(C(=O)Nc2ccccc2)[C@H](c2coc3ccc(Cl)cc3c2=O)C2=C(CCCC2=O)N1
• InChI: InChI=1S/C26H21ClN2O4/c1-14-22(26(32)29-16-6-3-2-4-7-16)23(24-19(28-14)8-5-9-20(24)30)18-13-33-21-11-10-15(27)12-17(21)25(18)31/h2-4,6-7,10-13,23,28H,5,8-9H2,1H3,(H,29,32)/t23-/m0/s1
• InChIKey: PHMQXJYTWWJABT-QHCPKHFHSA-N
• XLogP: 5.05
• TPSA: 88.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.92
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (4S)-4-(6-chloro-4-oxochromen-3-yl)-2-methyl-5-oxo-N-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide (CID 51518388) is (4S)-4-(6-chloro-4-oxochromen-3-yl)-2-methyl-5-oxo-N-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide.

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

The canonical SMILES for (4S)-4-(6-chloro-4-oxochromen-3-yl)-2-methyl-5-oxo-N-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide is CC1=C(C(=O)Nc2ccccc2)[C@H](c2coc3ccc(Cl)cc3c2=O)C2=C(CCCC2=O)N1.

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

The InChIKey is PHMQXJYTWWJABT-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H21ClN2O4/c1-14-22(26(32)29-16-6-3-2-4-7-16)23(24-19(28-14)8-5-9-20(24)30)18-13-33-21-11-10-15(27)12-17(21)25(18)31/h2-4,6-7,10-13,23,28H,5,8-9H2,1H3,(H,29,32)/t23-/m0/s1.

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

(4S)-4-(6-chloro-4-oxochromen-3-yl)-2-methyl-5-oxo-N-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide has a molecular weight of 460.92 g/mol, XLogP of 5.05, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-(6-chloro-4-oxochromen-3-yl)-2-methyl-5-oxo-N-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide is sourced from PubChem (CID 51518388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).