cyclohexyl (4R)-4-(2-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate

C23H26ClNO3 — CID 6961476

About cyclohexyl (4R)-4-(2-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate

cyclohexyl (4R)-4-(2-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate (PubChem CID 6961476) has the molecular formula C23H26ClNO3 and a molecular weight of 399.92 g/mol. Its IUPAC name is cyclohexyl (4R)-4-(2-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate.

Molecular Properties

• Compound Name: cyclohexyl (4R)-4-(2-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
• PubChem CID: 6961476
• Molecular Formula: C23H26ClNO3
• Molecular Weight: 399.92 g/mol
• Exact Mass: 399.16
• IUPAC Name: cyclohexyl (4R)-4-(2-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
• SMILES: CC1=NC2=C(C(=O)CCC2)[C@H](c2ccccc2Cl)C1C(=O)OC1CCCCC1
• InChI: InChI=1S/C23H26ClNO3/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/h5-6,10-11,15,20-21H,2-4,7-9,12-13H2,1H3/t20?,21-/m1/s1
• InChIKey: BVLLWRANKUOBJC-BPGUCPLFSA-N
• XLogP: 5.40
• TPSA: 55.73 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	399.92
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of cyclohexyl (4R)-4-(2-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate (CID 6961476) is cyclohexyl (4R)-4-(2-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate.

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

The canonical SMILES for cyclohexyl (4R)-4-(2-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate is CC1=NC2=C(C(=O)CCC2)[C@H](c2ccccc2Cl)C1C(=O)OC1CCCCC1.

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

The InChIKey is BVLLWRANKUOBJC-BPGUCPLFSA-N. The full InChI is InChI=1S/C23H26ClNO3/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/h5-6,10-11,15,20-21H,2-4,7-9,12-13H2,1H3/t20?,21-/m1/s1.

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

cyclohexyl (4R)-4-(2-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate has a molecular weight of 399.92 g/mol, XLogP of 5.40, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for cyclohexyl (4R)-4-(2-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate is sourced from PubChem (CID 6961476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).