2-[4-[[2-phenyl-4-[[(1S)-1-phenylethyl]carbamoyl]quinolin-3-yl]methyl]piperazine-1-carbonyl]cyclohexane-1-carboxylic acid

C37H40N4O4 — CID 10189007

About 2-[4-[[2-phenyl-4-[[(1S)-1-phenylethyl]carbamoyl]quinolin-3-yl]methyl]piperazine-1-carbonyl]cyclohexane-1-carboxylic acid

2-[4-[[2-phenyl-4-[[(1S)-1-phenylethyl]carbamoyl]quinolin-3-yl]methyl]piperazine-1-carbonyl]cyclohexane-1-carboxylic acid (PubChem CID 10189007) has the molecular formula C37H40N4O4 and a molecular weight of 604.75 g/mol. Its IUPAC name is 2-[4-[[2-phenyl-4-[[(1S)-1-phenylethyl]carbamoyl]quinolin-3-yl]methyl]piperazine-1-carbonyl]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 2-[4-[[2-phenyl-4-[[(1S)-1-phenylethyl]carbamoyl]quinolin-3-yl]methyl]piperazine-1-carbonyl]cyclohexane-1-carboxylic acid
• PubChem CID: 10189007
• Molecular Formula: C37H40N4O4
• Molecular Weight: 604.75 g/mol
• Exact Mass: 604.30
• IUPAC Name: 2-[4-[[2-phenyl-4-[[(1S)-1-phenylethyl]carbamoyl]quinolin-3-yl]methyl]piperazine-1-carbonyl]cyclohexane-1-carboxylic acid
• SMILES: C[C@H](NC(=O)c1c(CN2CCN(C(=O)C3CCCCC3C(=O)O)CC2)c(-c2ccccc2)nc2ccccc12)c1ccccc1
• InChI: InChI=1S/C37H40N4O4/c1-25(26-12-4-2-5-13-26)38-35(42)33-30-18-10-11-19-32(30)39-34(27-14-6-3-7-15-27)31(33)24-40-20-22-41(23-21-40)36(43)28-16-8-9-17-29(28)37(44)45/h2-7,10-15,18-19,25,28-29H,8-9,16-17,20-24H2,1H3,(H,38,42)(H,44,45)/t25-,28?,29?/m0/s1
• InChIKey: RCJDAVPFTPMLET-ZBOYTDAMSA-N
• XLogP: 5.93
• TPSA: 102.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.75
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-phenyl-4-[[(1S)-1-phenylethyl]carbamoyl]quinolin-3-yl]methyl]piperazine-1-carbonyl]cyclohexane-1-carboxylic acid?

The IUPAC name of 2-[4-[[2-phenyl-4-[[(1S)-1-phenylethyl]carbamoyl]quinolin-3-yl]methyl]piperazine-1-carbonyl]cyclohexane-1-carboxylic acid (CID 10189007) is 2-[4-[[2-phenyl-4-[[(1S)-1-phenylethyl]carbamoyl]quinolin-3-yl]methyl]piperazine-1-carbonyl]cyclohexane-1-carboxylic acid.

What is the SMILES notation for 2-[4-[[2-phenyl-4-[[(1S)-1-phenylethyl]carbamoyl]quinolin-3-yl]methyl]piperazine-1-carbonyl]cyclohexane-1-carboxylic acid?

The canonical SMILES for 2-[4-[[2-phenyl-4-[[(1S)-1-phenylethyl]carbamoyl]quinolin-3-yl]methyl]piperazine-1-carbonyl]cyclohexane-1-carboxylic acid is C[C@H](NC(=O)c1c(CN2CCN(C(=O)C3CCCCC3C(=O)O)CC2)c(-c2ccccc2)nc2ccccc12)c1ccccc1.

What is the InChIKey of 2-[4-[[2-phenyl-4-[[(1S)-1-phenylethyl]carbamoyl]quinolin-3-yl]methyl]piperazine-1-carbonyl]cyclohexane-1-carboxylic acid?

The InChIKey is RCJDAVPFTPMLET-ZBOYTDAMSA-N. The full InChI is InChI=1S/C37H40N4O4/c1-25(26-12-4-2-5-13-26)38-35(42)33-30-18-10-11-19-32(30)39-34(27-14-6-3-7-15-27)31(33)24-40-20-22-41(23-21-40)36(43)28-16-8-9-17-29(28)37(44)45/h2-7,10-15,18-19,25,28-29H,8-9,16-17,20-24H2,1H3,(H,38,42)(H,44,45)/t25-,28?,29?/m0/s1.

What are the key properties of 2-[4-[[2-phenyl-4-[[(1S)-1-phenylethyl]carbamoyl]quinolin-3-yl]methyl]piperazine-1-carbonyl]cyclohexane-1-carboxylic acid?

2-[4-[[2-phenyl-4-[[(1S)-1-phenylethyl]carbamoyl]quinolin-3-yl]methyl]piperazine-1-carbonyl]cyclohexane-1-carboxylic acid has a molecular weight of 604.75 g/mol, XLogP of 5.93, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[2-phenyl-4-[[(1S)-1-phenylethyl]carbamoyl]quinolin-3-yl]methyl]piperazine-1-carbonyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 10189007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).