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

C33H35N5O3 — CID 90782452

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

(2S,4S)-2-[3-[benzyl(quinolin-4-ylmethyl)amino]propyl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylic acid (PubChem CID 90782452) has the molecular formula C33H35N5O3 and a molecular weight of 549.68 g/mol. Its IUPAC name is (2S,4S)-2-[3-[benzyl(quinolin-4-ylmethyl)amino]propyl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylic acid.

Molecular Properties

• Compound Name: (2S,4S)-2-[3-[benzyl(quinolin-4-ylmethyl)amino]propyl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylic acid
• PubChem CID: 90782452
• Molecular Formula: C33H35N5O3
• Molecular Weight: 549.68 g/mol
• Exact Mass: 549.27
• IUPAC Name: (2S,4S)-2-[3-[benzyl(quinolin-4-ylmethyl)amino]propyl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylic acid
• SMILES: O=C(O)N1CC[C@H](n2c(=O)[nH]c3ccccc32)C[C@@H]1CCCN(Cc1ccccc1)Cc1ccnc2ccccc12
• InChI: InChI=1S/C33H35N5O3/c39-32-35-30-14-6-7-15-31(30)38(32)27-17-20-37(33(40)41)26(21-27)11-8-19-36(22-24-9-2-1-3-10-24)23-25-16-18-34-29-13-5-4-12-28(25)29/h1-7,9-10,12-16,18,26-27H,8,11,17,19-23H2,(H,35,39)(H,40,41)/t26-,27-/m0/s1
• InChIKey: BDEXQYNKYSKGNB-SVBPBHIXSA-N
• XLogP: 6.04
• TPSA: 94.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.68
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (2S,4S)-2-[3-[benzyl(quinolin-4-ylmethyl)amino]propyl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylic acid (CID 90782452) is (2S,4S)-2-[3-[benzyl(quinolin-4-ylmethyl)amino]propyl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylic acid.

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

The canonical SMILES for (2S,4S)-2-[3-[benzyl(quinolin-4-ylmethyl)amino]propyl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylic acid is O=C(O)N1CC[C@H](n2c(=O)[nH]c3ccccc32)C[C@@H]1CCCN(Cc1ccccc1)Cc1ccnc2ccccc12.

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

The InChIKey is BDEXQYNKYSKGNB-SVBPBHIXSA-N. The full InChI is InChI=1S/C33H35N5O3/c39-32-35-30-14-6-7-15-31(30)38(32)27-17-20-37(33(40)41)26(21-27)11-8-19-36(22-24-9-2-1-3-10-24)23-25-16-18-34-29-13-5-4-12-28(25)29/h1-7,9-10,12-16,18,26-27H,8,11,17,19-23H2,(H,35,39)(H,40,41)/t26-,27-/m0/s1.

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

(2S,4S)-2-[3-[benzyl(quinolin-4-ylmethyl)amino]propyl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylic acid has a molecular weight of 549.68 g/mol, XLogP of 6.04, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S)-2-[3-[benzyl(quinolin-4-ylmethyl)amino]propyl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylic acid is sourced from PubChem (CID 90782452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).