2-[6-[4-[2-(1-phenylmethoxycarbonylpiperidin-2-yl)-3H-benzimidazol-5-yl]but-1-en-3-ynyl]-1H-benzimidazol-2-yl]piperidine-1-carboxylic acid

C37H36N6O4 — CID 173062561

About 2-[6-[4-[2-(1-phenylmethoxycarbonylpiperidin-2-yl)-3H-benzimidazol-5-yl]but-1-en-3-ynyl]-1H-benzimidazol-2-yl]piperidine-1-carboxylic acid

2-[6-[4-[2-(1-phenylmethoxycarbonylpiperidin-2-yl)-3H-benzimidazol-5-yl]but-1-en-3-ynyl]-1H-benzimidazol-2-yl]piperidine-1-carboxylic acid (PubChem CID 173062561) has the molecular formula C37H36N6O4 and a molecular weight of 628.73 g/mol. Its IUPAC name is 2-[6-[4-[2-(1-phenylmethoxycarbonylpiperidin-2-yl)-3H-benzimidazol-5-yl]but-1-en-3-ynyl]-1H-benzimidazol-2-yl]piperidine-1-carboxylic acid.

Molecular Properties

• Compound Name: 2-[6-[4-[2-(1-phenylmethoxycarbonylpiperidin-2-yl)-3H-benzimidazol-5-yl]but-1-en-3-ynyl]-1H-benzimidazol-2-yl]piperidine-1-carboxylic acid
• PubChem CID: 173062561
• Molecular Formula: C37H36N6O4
• Molecular Weight: 628.73 g/mol
• Exact Mass: 628.28
• IUPAC Name: 2-[6-[4-[2-(1-phenylmethoxycarbonylpiperidin-2-yl)-3H-benzimidazol-5-yl]but-1-en-3-ynyl]-1H-benzimidazol-2-yl]piperidine-1-carboxylic acid
• SMILES: O=C(O)N1CCCCC1c1nc2ccc(C=CC#Cc3ccc4nc(C5CCCCN5C(=O)OCc5ccccc5)[nH]c4c3)cc2[nH]1
• InChI: InChI=1S/C37H36N6O4/c44-36(45)42-20-8-6-14-32(42)34-38-28-18-16-25(22-30(28)40-34)10-4-5-11-26-17-19-29-31(23-26)41-35(39-29)33-15-7-9-21-43(33)37(46)47-24-27-12-2-1-3-13-27/h1-4,10,12-13,16-19,22-23,32-33H,6-9,14-15,20-21,24H2,(H,38,40)(H,39,41)(H,44,45)
• InChIKey: IWAMJHPXYVLIFS-UHFFFAOYSA-N
• XLogP: 7.57
• TPSA: 127.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.73
LogP ≤ 5	7.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[6-[4-[2-(1-phenylmethoxycarbonylpiperidin-2-yl)-3H-benzimidazol-5-yl]but-1-en-3-ynyl]-1H-benzimidazol-2-yl]piperidine-1-carboxylic acid?

The IUPAC name of 2-[6-[4-[2-(1-phenylmethoxycarbonylpiperidin-2-yl)-3H-benzimidazol-5-yl]but-1-en-3-ynyl]-1H-benzimidazol-2-yl]piperidine-1-carboxylic acid (CID 173062561) is 2-[6-[4-[2-(1-phenylmethoxycarbonylpiperidin-2-yl)-3H-benzimidazol-5-yl]but-1-en-3-ynyl]-1H-benzimidazol-2-yl]piperidine-1-carboxylic acid.

What is the SMILES notation for 2-[6-[4-[2-(1-phenylmethoxycarbonylpiperidin-2-yl)-3H-benzimidazol-5-yl]but-1-en-3-ynyl]-1H-benzimidazol-2-yl]piperidine-1-carboxylic acid?

The canonical SMILES for 2-[6-[4-[2-(1-phenylmethoxycarbonylpiperidin-2-yl)-3H-benzimidazol-5-yl]but-1-en-3-ynyl]-1H-benzimidazol-2-yl]piperidine-1-carboxylic acid is O=C(O)N1CCCCC1c1nc2ccc(C=CC#Cc3ccc4nc(C5CCCCN5C(=O)OCc5ccccc5)[nH]c4c3)cc2[nH]1.

What is the InChIKey of 2-[6-[4-[2-(1-phenylmethoxycarbonylpiperidin-2-yl)-3H-benzimidazol-5-yl]but-1-en-3-ynyl]-1H-benzimidazol-2-yl]piperidine-1-carboxylic acid?

The InChIKey is IWAMJHPXYVLIFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H36N6O4/c44-36(45)42-20-8-6-14-32(42)34-38-28-18-16-25(22-30(28)40-34)10-4-5-11-26-17-19-29-31(23-26)41-35(39-29)33-15-7-9-21-43(33)37(46)47-24-27-12-2-1-3-13-27/h1-4,10,12-13,16-19,22-23,32-33H,6-9,14-15,20-21,24H2,(H,38,40)(H,39,41)(H,44,45).

What are the key properties of 2-[6-[4-[2-(1-phenylmethoxycarbonylpiperidin-2-yl)-3H-benzimidazol-5-yl]but-1-en-3-ynyl]-1H-benzimidazol-2-yl]piperidine-1-carboxylic acid?

2-[6-[4-[2-(1-phenylmethoxycarbonylpiperidin-2-yl)-3H-benzimidazol-5-yl]but-1-en-3-ynyl]-1H-benzimidazol-2-yl]piperidine-1-carboxylic acid has a molecular weight of 628.73 g/mol, XLogP of 7.57, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[4-[2-(1-phenylmethoxycarbonylpiperidin-2-yl)-3H-benzimidazol-5-yl]but-1-en-3-ynyl]-1H-benzimidazol-2-yl]piperidine-1-carboxylic acid is sourced from PubChem (CID 173062561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).