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

C23H26BrNO3 — CID 1367719

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

cyclohexyl (4S)-4-(2-bromophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 1367719) has the molecular formula C23H26BrNO3 and a molecular weight of 444.37 g/mol. Its IUPAC name is cyclohexyl (4S)-4-(2-bromophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

• Compound Name: cyclohexyl (4S)-4-(2-bromophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• PubChem CID: 1367719
• Molecular Formula: C23H26BrNO3
• Molecular Weight: 444.37 g/mol
• Exact Mass: 443.11
• IUPAC Name: cyclohexyl (4S)-4-(2-bromophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• SMILES: CC1=C(C(=O)OC2CCCCC2)[C@@H](c2ccccc2Br)C2=C(CCCC2=O)N1
• InChI: InChI=1S/C23H26BrNO3/c1-14-20(23(27)28-15-8-3-2-4-9-15)21(16-10-5-6-11-17(16)24)22-18(25-14)12-7-13-19(22)26/h5-6,10-11,15,21,25H,2-4,7-9,12-13H2,1H3/t21-/m1/s1
• InChIKey: GMUGSLOUSBOHRG-OAQYLSRUSA-N
• XLogP: 5.29
• TPSA: 55.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.37
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of cyclohexyl (4S)-4-(2-bromophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 1367719) is cyclohexyl (4S)-4-(2-bromophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

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

The canonical SMILES for cyclohexyl (4S)-4-(2-bromophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is CC1=C(C(=O)OC2CCCCC2)[C@@H](c2ccccc2Br)C2=C(CCCC2=O)N1.

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

The InChIKey is GMUGSLOUSBOHRG-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H26BrNO3/c1-14-20(23(27)28-15-8-3-2-4-9-15)21(16-10-5-6-11-17(16)24)22-18(25-14)12-7-13-19(22)26/h5-6,10-11,15,21,25H,2-4,7-9,12-13H2,1H3/t21-/m1/s1.

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

cyclohexyl (4S)-4-(2-bromophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 444.37 g/mol, XLogP of 5.29, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for cyclohexyl (4S)-4-(2-bromophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 1367719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).