4-[[1-[[4-[[(1S)-1-cyclohexylethyl]carbamoyl]-2-phenylquinolin-3-yl]methyl]piperidine-4-carbonyl]amino]benzoic acid

C38H42N4O4 — CID 91569436

About 4-[[1-[[4-[[(1S)-1-cyclohexylethyl]carbamoyl]-2-phenylquinolin-3-yl]methyl]piperidine-4-carbonyl]amino]benzoic acid

4-[[1-[[4-[[(1S)-1-cyclohexylethyl]carbamoyl]-2-phenylquinolin-3-yl]methyl]piperidine-4-carbonyl]amino]benzoic acid (PubChem CID 91569436) has the molecular formula C38H42N4O4 and a molecular weight of 618.78 g/mol. Its IUPAC name is 4-[[1-[[4-[[(1S)-1-cyclohexylethyl]carbamoyl]-2-phenylquinolin-3-yl]methyl]piperidine-4-carbonyl]amino]benzoic acid.

Molecular Properties

• Compound Name: 4-[[1-[[4-[[(1S)-1-cyclohexylethyl]carbamoyl]-2-phenylquinolin-3-yl]methyl]piperidine-4-carbonyl]amino]benzoic acid
• PubChem CID: 91569436
• Molecular Formula: C38H42N4O4
• Molecular Weight: 618.78 g/mol
• Exact Mass: 618.32
• IUPAC Name: 4-[[1-[[4-[[(1S)-1-cyclohexylethyl]carbamoyl]-2-phenylquinolin-3-yl]methyl]piperidine-4-carbonyl]amino]benzoic acid
• SMILES: C[C@H](NC(=O)c1c(CN2CCC(C(=O)Nc3ccc(C(=O)O)cc3)CC2)c(-c2ccccc2)nc2ccccc12)C1CCCCC1
• InChI: InChI=1S/C38H42N4O4/c1-25(26-10-4-2-5-11-26)39-37(44)34-31-14-8-9-15-33(31)41-35(27-12-6-3-7-13-27)32(34)24-42-22-20-28(21-23-42)36(43)40-30-18-16-29(17-19-30)38(45)46/h3,6-9,12-19,25-26,28H,2,4-5,10-11,20-24H2,1H3,(H,39,44)(H,40,43)(H,45,46)/t25-/m0/s1
• InChIKey: OIYBXYDCUNJOHO-VWLOTQADSA-N
• XLogP: 7.15
• TPSA: 111.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.78
LogP ≤ 5	7.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[[4-[[(1S)-1-cyclohexylethyl]carbamoyl]-2-phenylquinolin-3-yl]methyl]piperidine-4-carbonyl]amino]benzoic acid?

The IUPAC name of 4-[[1-[[4-[[(1S)-1-cyclohexylethyl]carbamoyl]-2-phenylquinolin-3-yl]methyl]piperidine-4-carbonyl]amino]benzoic acid (CID 91569436) is 4-[[1-[[4-[[(1S)-1-cyclohexylethyl]carbamoyl]-2-phenylquinolin-3-yl]methyl]piperidine-4-carbonyl]amino]benzoic acid.

What is the SMILES notation for 4-[[1-[[4-[[(1S)-1-cyclohexylethyl]carbamoyl]-2-phenylquinolin-3-yl]methyl]piperidine-4-carbonyl]amino]benzoic acid?

The canonical SMILES for 4-[[1-[[4-[[(1S)-1-cyclohexylethyl]carbamoyl]-2-phenylquinolin-3-yl]methyl]piperidine-4-carbonyl]amino]benzoic acid is C[C@H](NC(=O)c1c(CN2CCC(C(=O)Nc3ccc(C(=O)O)cc3)CC2)c(-c2ccccc2)nc2ccccc12)C1CCCCC1.

What is the InChIKey of 4-[[1-[[4-[[(1S)-1-cyclohexylethyl]carbamoyl]-2-phenylquinolin-3-yl]methyl]piperidine-4-carbonyl]amino]benzoic acid?

The InChIKey is OIYBXYDCUNJOHO-VWLOTQADSA-N. The full InChI is InChI=1S/C38H42N4O4/c1-25(26-10-4-2-5-11-26)39-37(44)34-31-14-8-9-15-33(31)41-35(27-12-6-3-7-13-27)32(34)24-42-22-20-28(21-23-42)36(43)40-30-18-16-29(17-19-30)38(45)46/h3,6-9,12-19,25-26,28H,2,4-5,10-11,20-24H2,1H3,(H,39,44)(H,40,43)(H,45,46)/t25-/m0/s1.

What are the key properties of 4-[[1-[[4-[[(1S)-1-cyclohexylethyl]carbamoyl]-2-phenylquinolin-3-yl]methyl]piperidine-4-carbonyl]amino]benzoic acid?

4-[[1-[[4-[[(1S)-1-cyclohexylethyl]carbamoyl]-2-phenylquinolin-3-yl]methyl]piperidine-4-carbonyl]amino]benzoic acid has a molecular weight of 618.78 g/mol, XLogP of 7.15, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[1-[[4-[[(1S)-1-cyclohexylethyl]carbamoyl]-2-phenylquinolin-3-yl]methyl]piperidine-4-carbonyl]amino]benzoic acid is sourced from PubChem (CID 91569436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).