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

C24H23BrN2O2 — CID 997185

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

(4S)-4-(4-bromophenyl)-2-methyl-N-(2-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide (PubChem CID 997185) has the molecular formula C24H23BrN2O2 and a molecular weight of 451.36 g/mol. Its IUPAC name is (4S)-4-(4-bromophenyl)-2-methyl-N-(2-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide.

Molecular Properties

• Compound Name: (4S)-4-(4-bromophenyl)-2-methyl-N-(2-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
• PubChem CID: 997185
• Molecular Formula: C24H23BrN2O2
• Molecular Weight: 451.36 g/mol
• Exact Mass: 450.09
• IUPAC Name: (4S)-4-(4-bromophenyl)-2-methyl-N-(2-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
• SMILES: CC1=C(C(=O)Nc2ccccc2C)[C@@H](c2ccc(Br)cc2)C2=C(CCCC2=O)N1
• InChI: InChI=1S/C24H23BrN2O2/c1-14-6-3-4-7-18(14)27-24(29)21-15(2)26-19-8-5-9-20(28)23(19)22(21)16-10-12-17(25)13-11-16/h3-4,6-7,10-13,22,26H,5,8-9H2,1-2H3,(H,27,29)/t22-/m1/s1
• InChIKey: QALKUNGGFMIWBA-JOCHJYFZSA-N
• XLogP: 5.36
• TPSA: 58.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.36
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of (4S)-4-(4-bromophenyl)-2-methyl-N-(2-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide (CID 997185) is (4S)-4-(4-bromophenyl)-2-methyl-N-(2-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide.

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

The canonical SMILES for (4S)-4-(4-bromophenyl)-2-methyl-N-(2-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide is CC1=C(C(=O)Nc2ccccc2C)[C@@H](c2ccc(Br)cc2)C2=C(CCCC2=O)N1.

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

The InChIKey is QALKUNGGFMIWBA-JOCHJYFZSA-N. The full InChI is InChI=1S/C24H23BrN2O2/c1-14-6-3-4-7-18(14)27-24(29)21-15(2)26-19-8-5-9-20(28)23(19)22(21)16-10-12-17(25)13-11-16/h3-4,6-7,10-13,22,26H,5,8-9H2,1-2H3,(H,27,29)/t22-/m1/s1.

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

(4S)-4-(4-bromophenyl)-2-methyl-N-(2-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide has a molecular weight of 451.36 g/mol, XLogP of 5.36, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-(4-bromophenyl)-2-methyl-N-(2-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide is sourced from PubChem (CID 997185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).