2-methylpropyl (4S,7S)-4-(2-bromophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

C27H28BrNO3 — CID 1113325

About 2-methylpropyl (4S,7S)-4-(2-bromophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

2-methylpropyl (4S,7S)-4-(2-bromophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 1113325) has the molecular formula C27H28BrNO3 and a molecular weight of 494.43 g/mol. Its IUPAC name is 2-methylpropyl (4S,7S)-4-(2-bromophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

• Compound Name: 2-methylpropyl (4S,7S)-4-(2-bromophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• PubChem CID: 1113325
• Molecular Formula: C27H28BrNO3
• Molecular Weight: 494.43 g/mol
• Exact Mass: 493.13
• IUPAC Name: 2-methylpropyl (4S,7S)-4-(2-bromophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• SMILES: CC1=C(C(=O)OCC(C)C)[C@@H](c2ccccc2Br)C2=C(C[C@H](c3ccccc3)CC2=O)N1
• InChI: InChI=1S/C27H28BrNO3/c1-16(2)15-32-27(31)24-17(3)29-22-13-19(18-9-5-4-6-10-18)14-23(30)26(22)25(24)20-11-7-8-12-21(20)28/h4-12,16,19,25,29H,13-15H2,1-3H3/t19-,25+/m0/s1
• InChIKey: DXFKKXSULLBBRN-UQBPGWFLSA-N
• XLogP: 6.01
• TPSA: 55.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.43
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 2-methylpropyl (4S,7S)-4-(2-bromophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 1113325) is 2-methylpropyl (4S,7S)-4-(2-bromophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

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

The canonical SMILES for 2-methylpropyl (4S,7S)-4-(2-bromophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is CC1=C(C(=O)OCC(C)C)[C@@H](c2ccccc2Br)C2=C(C[C@H](c3ccccc3)CC2=O)N1.

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

The InChIKey is DXFKKXSULLBBRN-UQBPGWFLSA-N. The full InChI is InChI=1S/C27H28BrNO3/c1-16(2)15-32-27(31)24-17(3)29-22-13-19(18-9-5-4-6-10-18)14-23(30)26(22)25(24)20-11-7-8-12-21(20)28/h4-12,16,19,25,29H,13-15H2,1-3H3/t19-,25+/m0/s1.

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

2-methylpropyl (4S,7S)-4-(2-bromophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 494.43 g/mol, XLogP of 6.01, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylpropyl (4S,7S)-4-(2-bromophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 1113325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).