benzyl-[4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylcyclohexyl]carbamic acid

C37H44N4O2 — CID 68815010

About benzyl-[4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylcyclohexyl]carbamic acid

benzyl-[4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylcyclohexyl]carbamic acid (PubChem CID 68815010) has the molecular formula C37H44N4O2 and a molecular weight of 576.79 g/mol. Its IUPAC name is benzyl-[4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylcyclohexyl]carbamic acid.

Molecular Properties

• Compound Name: benzyl-[4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylcyclohexyl]carbamic acid
• PubChem CID: 68815010
• Molecular Formula: C37H44N4O2
• Molecular Weight: 576.79 g/mol
• Exact Mass: 576.35
• IUPAC Name: benzyl-[4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylcyclohexyl]carbamic acid
• SMILES: Cc1nc2ccccc2n1C1CC2CCC(C1)N2CCC1(c2ccccc2)CCC(N(Cc2ccccc2)C(=O)O)CC1
• InChI: InChI=1S/C37H44N4O2/c1-27-38-34-14-8-9-15-35(34)41(27)33-24-31-16-17-32(25-33)39(31)23-22-37(29-12-6-3-7-13-29)20-18-30(19-21-37)40(36(42)43)26-28-10-4-2-5-11-28/h2-15,30-33H,16-26H2,1H3,(H,42,43)
• InChIKey: WTYPBTYOBQOBIT-UHFFFAOYSA-N
• XLogP: 7.96
• TPSA: 61.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.79
LogP ≤ 5	7.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of benzyl-[4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylcyclohexyl]carbamic acid?

The IUPAC name of benzyl-[4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylcyclohexyl]carbamic acid (CID 68815010) is benzyl-[4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylcyclohexyl]carbamic acid.

What is the SMILES notation for benzyl-[4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylcyclohexyl]carbamic acid?

The canonical SMILES for benzyl-[4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylcyclohexyl]carbamic acid is Cc1nc2ccccc2n1C1CC2CCC(C1)N2CCC1(c2ccccc2)CCC(N(Cc2ccccc2)C(=O)O)CC1.

What is the InChIKey of benzyl-[4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylcyclohexyl]carbamic acid?

The InChIKey is WTYPBTYOBQOBIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H44N4O2/c1-27-38-34-14-8-9-15-35(34)41(27)33-24-31-16-17-32(25-33)39(31)23-22-37(29-12-6-3-7-13-29)20-18-30(19-21-37)40(36(42)43)26-28-10-4-2-5-11-28/h2-15,30-33H,16-26H2,1H3,(H,42,43).

What are the key properties of benzyl-[4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylcyclohexyl]carbamic acid?

benzyl-[4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylcyclohexyl]carbamic acid has a molecular weight of 576.79 g/mol, XLogP of 7.96, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl-[4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylcyclohexyl]carbamic acid is sourced from PubChem (CID 68815010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).