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

C29H33N5O3 — CID 67178289

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

3-[3-[benzyl(pyridin-3-ylmethyl)amino]propyl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylic acid (PubChem CID 67178289) has the molecular formula C29H33N5O3 and a molecular weight of 499.62 g/mol. Its IUPAC name is 3-[3-[benzyl(pyridin-3-ylmethyl)amino]propyl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylic acid.

Molecular Properties

• Compound Name: 3-[3-[benzyl(pyridin-3-ylmethyl)amino]propyl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylic acid
• PubChem CID: 67178289
• Molecular Formula: C29H33N5O3
• Molecular Weight: 499.62 g/mol
• Exact Mass: 499.26
• IUPAC Name: 3-[3-[benzyl(pyridin-3-ylmethyl)amino]propyl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylic acid
• SMILES: O=C(O)N1CCC(n2c(=O)[nH]c3ccccc32)C(CCCN(Cc2ccccc2)Cc2cccnc2)C1
• InChI: InChI=1S/C29H33N5O3/c35-28-31-25-12-4-5-13-27(25)34(28)26-14-17-33(29(36)37)21-24(26)11-7-16-32(19-22-8-2-1-3-9-22)20-23-10-6-15-30-18-23/h1-6,8-10,12-13,15,18,24,26H,7,11,14,16-17,19-21H2,(H,31,35)(H,36,37)
• InChIKey: MYDOIFFXPGURPS-UHFFFAOYSA-N
• XLogP: 4.75
• TPSA: 94.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• 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-[3-[benzyl(pyridin-3-ylmethyl)amino]propyl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylic acid?

The IUPAC name of 3-[3-[benzyl(pyridin-3-ylmethyl)amino]propyl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylic acid (CID 67178289) is 3-[3-[benzyl(pyridin-3-ylmethyl)amino]propyl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylic acid.

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

The canonical SMILES for 3-[3-[benzyl(pyridin-3-ylmethyl)amino]propyl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylic acid is O=C(O)N1CCC(n2c(=O)[nH]c3ccccc32)C(CCCN(Cc2ccccc2)Cc2cccnc2)C1.

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

The InChIKey is MYDOIFFXPGURPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N5O3/c35-28-31-25-12-4-5-13-27(25)34(28)26-14-17-33(29(36)37)21-24(26)11-7-16-32(19-22-8-2-1-3-9-22)20-23-10-6-15-30-18-23/h1-6,8-10,12-13,15,18,24,26H,7,11,14,16-17,19-21H2,(H,31,35)(H,36,37).

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

3-[3-[benzyl(pyridin-3-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, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[benzyl(pyridin-3-ylmethyl)amino]propyl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylic acid is sourced from PubChem (CID 67178289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).