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

C29H33N5O3 — CID 67177475

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

3-[1-[benzyl(pyridin-2-ylmethyl)amino]propyl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylic acid (PubChem CID 67177475) has the molecular formula C29H33N5O3 and a molecular weight of 499.62 g/mol. Its IUPAC name is 3-[1-[benzyl(pyridin-2-ylmethyl)amino]propyl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylic acid.

Molecular Properties

• Compound Name: 3-[1-[benzyl(pyridin-2-ylmethyl)amino]propyl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylic acid
• PubChem CID: 67177475
• Molecular Formula: C29H33N5O3
• Molecular Weight: 499.62 g/mol
• Exact Mass: 499.26
• IUPAC Name: 3-[1-[benzyl(pyridin-2-ylmethyl)amino]propyl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylic acid
• SMILES: CCC(C1CN(C(=O)O)CCC1n1c(=O)[nH]c2ccccc21)N(Cc1ccccc1)Cc1ccccn1
• InChI: InChI=1S/C29H33N5O3/c1-2-25(33(18-21-10-4-3-5-11-21)19-22-12-8-9-16-30-22)23-20-32(29(36)37)17-15-26(23)34-27-14-7-6-13-24(27)31-28(34)35/h3-14,16,23,25-26H,2,15,17-20H2,1H3,(H,31,35)(H,36,37)
• InChIKey: LMMMYHHXYIUKSY-UHFFFAOYSA-N
• XLogP: 4.75
• TPSA: 94.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.62
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 3-[1-[benzyl(pyridin-2-ylmethyl)amino]propyl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylic acid (CID 67177475) is 3-[1-[benzyl(pyridin-2-ylmethyl)amino]propyl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylic acid.

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

The canonical SMILES for 3-[1-[benzyl(pyridin-2-ylmethyl)amino]propyl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylic acid is CCC(C1CN(C(=O)O)CCC1n1c(=O)[nH]c2ccccc21)N(Cc1ccccc1)Cc1ccccn1.

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

The InChIKey is LMMMYHHXYIUKSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N5O3/c1-2-25(33(18-21-10-4-3-5-11-21)19-22-12-8-9-16-30-22)23-20-32(29(36)37)17-15-26(23)34-27-14-7-6-13-24(27)31-28(34)35/h3-14,16,23,25-26H,2,15,17-20H2,1H3,(H,31,35)(H,36,37).

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

3-[1-[benzyl(pyridin-2-ylmethyl)amino]propyl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylic acid has a molecular weight of 499.62 g/mol, XLogP of 4.75, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[benzyl(pyridin-2-ylmethyl)amino]propyl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylic acid is sourced from PubChem (CID 67177475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).