N-cyclopropyl-2-[4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carbonyl]benzamide

C39H45N5O2 — CID 58727742

About N-cyclopropyl-2-[4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carbonyl]benzamide

N-cyclopropyl-2-[4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carbonyl]benzamide (PubChem CID 58727742) has the molecular formula C39H45N5O2 and a molecular weight of 615.82 g/mol. Its IUPAC name is N-cyclopropyl-2-[4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carbonyl]benzamide.

Molecular Properties

• Compound Name: N-cyclopropyl-2-[4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carbonyl]benzamide
• PubChem CID: 58727742
• Molecular Formula: C39H45N5O2
• Molecular Weight: 615.82 g/mol
• Exact Mass: 615.36
• IUPAC Name: N-cyclopropyl-2-[4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carbonyl]benzamide
• SMILES: Cc1nc2ccccc2n1C1CC2CCC(C1)N2CCC1(c2ccccc2)CCN(C(=O)c2ccccc2C(=O)NC2CC2)CC1
• InChI: InChI=1S/C39H45N5O2/c1-27-40-35-13-7-8-14-36(35)44(27)32-25-30-17-18-31(26-32)43(30)24-21-39(28-9-3-2-4-10-28)19-22-42(23-20-39)38(46)34-12-6-5-11-33(34)37(45)41-29-15-16-29/h2-14,29-32H,15-26H2,1H3,(H,41,45)
• InChIKey: AAUXZQJASMCIHJ-UHFFFAOYSA-N
• XLogP: 6.67
• TPSA: 70.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.82
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-2-[4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carbonyl]benzamide?

The IUPAC name of N-cyclopropyl-2-[4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carbonyl]benzamide (CID 58727742) is N-cyclopropyl-2-[4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carbonyl]benzamide.

What is the SMILES notation for N-cyclopropyl-2-[4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carbonyl]benzamide?

The canonical SMILES for N-cyclopropyl-2-[4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carbonyl]benzamide is Cc1nc2ccccc2n1C1CC2CCC(C1)N2CCC1(c2ccccc2)CCN(C(=O)c2ccccc2C(=O)NC2CC2)CC1.

What is the InChIKey of N-cyclopropyl-2-[4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carbonyl]benzamide?

The InChIKey is AAUXZQJASMCIHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H45N5O2/c1-27-40-35-13-7-8-14-36(35)44(27)32-25-30-17-18-31(26-32)43(30)24-21-39(28-9-3-2-4-10-28)19-22-42(23-20-39)38(46)34-12-6-5-11-33(34)37(45)41-29-15-16-29/h2-14,29-32H,15-26H2,1H3,(H,41,45).

What are the key properties of N-cyclopropyl-2-[4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carbonyl]benzamide?

N-cyclopropyl-2-[4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carbonyl]benzamide has a molecular weight of 615.82 g/mol, XLogP of 6.67, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclopropyl-2-[4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carbonyl]benzamide is sourced from PubChem (CID 58727742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).