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

C36H33N5O4 — CID 10282167

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

3-[4-[[2-phenyl-4-[[(1S)-1-phenylethyl]carbamoyl]quinolin-3-yl]methyl]piperazine-1-carbonyl]pyridine-2-carboxylic acid (PubChem CID 10282167) has the molecular formula C36H33N5O4 and a molecular weight of 599.69 g/mol. Its IUPAC name is 3-[4-[[2-phenyl-4-[[(1S)-1-phenylethyl]carbamoyl]quinolin-3-yl]methyl]piperazine-1-carbonyl]pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-[4-[[2-phenyl-4-[[(1S)-1-phenylethyl]carbamoyl]quinolin-3-yl]methyl]piperazine-1-carbonyl]pyridine-2-carboxylic acid
• PubChem CID: 10282167
• Molecular Formula: C36H33N5O4
• Molecular Weight: 599.69 g/mol
• Exact Mass: 599.25
• IUPAC Name: 3-[4-[[2-phenyl-4-[[(1S)-1-phenylethyl]carbamoyl]quinolin-3-yl]methyl]piperazine-1-carbonyl]pyridine-2-carboxylic acid
• SMILES: C[C@H](NC(=O)c1c(CN2CCN(C(=O)c3cccnc3C(=O)O)CC2)c(-c2ccccc2)nc2ccccc12)c1ccccc1
• InChI: InChI=1S/C36H33N5O4/c1-24(25-11-4-2-5-12-25)38-34(42)31-27-15-8-9-17-30(27)39-32(26-13-6-3-7-14-26)29(31)23-40-19-21-41(22-20-40)35(43)28-16-10-18-37-33(28)36(44)45/h2-18,24H,19-23H2,1H3,(H,38,42)(H,44,45)/t24-/m0/s1
• InChIKey: YBXWVWRMGDUWRC-DEOSSOPVSA-N
• XLogP: 5.44
• TPSA: 115.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.69
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 3-[4-[[2-phenyl-4-[[(1S)-1-phenylethyl]carbamoyl]quinolin-3-yl]methyl]piperazine-1-carbonyl]pyridine-2-carboxylic acid (CID 10282167) is 3-[4-[[2-phenyl-4-[[(1S)-1-phenylethyl]carbamoyl]quinolin-3-yl]methyl]piperazine-1-carbonyl]pyridine-2-carboxylic acid.

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

The canonical SMILES for 3-[4-[[2-phenyl-4-[[(1S)-1-phenylethyl]carbamoyl]quinolin-3-yl]methyl]piperazine-1-carbonyl]pyridine-2-carboxylic acid is C[C@H](NC(=O)c1c(CN2CCN(C(=O)c3cccnc3C(=O)O)CC2)c(-c2ccccc2)nc2ccccc12)c1ccccc1.

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

The InChIKey is YBXWVWRMGDUWRC-DEOSSOPVSA-N. The full InChI is InChI=1S/C36H33N5O4/c1-24(25-11-4-2-5-12-25)38-34(42)31-27-15-8-9-17-30(27)39-32(26-13-6-3-7-14-26)29(31)23-40-19-21-41(22-20-40)35(43)28-16-10-18-37-33(28)36(44)45/h2-18,24H,19-23H2,1H3,(H,38,42)(H,44,45)/t24-/m0/s1.

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

3-[4-[[2-phenyl-4-[[(1S)-1-phenylethyl]carbamoyl]quinolin-3-yl]methyl]piperazine-1-carbonyl]pyridine-2-carboxylic acid has a molecular weight of 599.69 g/mol, XLogP of 5.44, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[[2-phenyl-4-[[(1S)-1-phenylethyl]carbamoyl]quinolin-3-yl]methyl]piperazine-1-carbonyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 10282167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).