2-[2-[benzyl(quinolin-4-ylmethyl)amino]ethyl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylic acid

C32H33N5O3 — CID 67178873

About 2-[2-[benzyl(quinolin-4-ylmethyl)amino]ethyl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylic acid

2-[2-[benzyl(quinolin-4-ylmethyl)amino]ethyl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylic acid (PubChem CID 67178873) has the molecular formula C32H33N5O3 and a molecular weight of 535.65 g/mol. Its IUPAC name is 2-[2-[benzyl(quinolin-4-ylmethyl)amino]ethyl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylic acid.

Molecular Properties

• Compound Name: 2-[2-[benzyl(quinolin-4-ylmethyl)amino]ethyl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylic acid
• PubChem CID: 67178873
• Molecular Formula: C32H33N5O3
• Molecular Weight: 535.65 g/mol
• Exact Mass: 535.26
• IUPAC Name: 2-[2-[benzyl(quinolin-4-ylmethyl)amino]ethyl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylic acid
• SMILES: O=C(O)N1CCC(n2c(=O)[nH]c3ccccc32)CC1CCN(Cc1ccccc1)Cc1ccnc2ccccc12
• InChI: InChI=1S/C32H33N5O3/c38-31-34-29-12-6-7-13-30(29)37(31)26-16-19-36(32(39)40)25(20-26)15-18-35(21-23-8-2-1-3-9-23)22-24-14-17-33-28-11-5-4-10-27(24)28/h1-14,17,25-26H,15-16,18-22H2,(H,34,38)(H,39,40)
• InChIKey: JAIHKCZFLHXPRO-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 94.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.65
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[2-[benzyl(quinolin-4-ylmethyl)amino]ethyl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylic acid?

The IUPAC name of 2-[2-[benzyl(quinolin-4-ylmethyl)amino]ethyl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylic acid (CID 67178873) is 2-[2-[benzyl(quinolin-4-ylmethyl)amino]ethyl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylic acid.

What is the SMILES notation for 2-[2-[benzyl(quinolin-4-ylmethyl)amino]ethyl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylic acid?

The canonical SMILES for 2-[2-[benzyl(quinolin-4-ylmethyl)amino]ethyl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylic acid is O=C(O)N1CCC(n2c(=O)[nH]c3ccccc32)CC1CCN(Cc1ccccc1)Cc1ccnc2ccccc12.

What is the InChIKey of 2-[2-[benzyl(quinolin-4-ylmethyl)amino]ethyl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylic acid?

The InChIKey is JAIHKCZFLHXPRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N5O3/c38-31-34-29-12-6-7-13-30(29)37(31)26-16-19-36(32(39)40)25(20-26)15-18-35(21-23-8-2-1-3-9-23)22-24-14-17-33-28-11-5-4-10-27(24)28/h1-14,17,25-26H,15-16,18-22H2,(H,34,38)(H,39,40).

What are the key properties of 2-[2-[benzyl(quinolin-4-ylmethyl)amino]ethyl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylic acid?

2-[2-[benzyl(quinolin-4-ylmethyl)amino]ethyl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylic acid has a molecular weight of 535.65 g/mol, XLogP of 5.65, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[benzyl(quinolin-4-ylmethyl)amino]ethyl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylic acid is sourced from PubChem (CID 67178873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).