[2-[4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carbonyl]phenyl]sulfonylcarbamic acid

C36H41N5O5S — CID 90718042

About [2-[4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carbonyl]phenyl]sulfonylcarbamic acid

[2-[4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carbonyl]phenyl]sulfonylcarbamic acid (PubChem CID 90718042) has the molecular formula C36H41N5O5S and a molecular weight of 655.82 g/mol. Its IUPAC name is [2-[4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carbonyl]phenyl]sulfonylcarbamic acid.

Molecular Properties

• Compound Name: [2-[4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carbonyl]phenyl]sulfonylcarbamic acid
• PubChem CID: 90718042
• Molecular Formula: C36H41N5O5S
• Molecular Weight: 655.82 g/mol
• Exact Mass: 655.28
• IUPAC Name: [2-[4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carbonyl]phenyl]sulfonylcarbamic acid
• SMILES: Cc1nc2ccccc2n1C1CC2CCC(C1)N2CCC1(c2ccccc2)CCN(C(=O)c2ccccc2S(=O)(=O)NC(=O)O)CC1
• InChI: InChI=1S/C36H41N5O5S/c1-25-37-31-12-6-7-13-32(31)41(25)29-23-27-15-16-28(24-29)40(27)22-19-36(26-9-3-2-4-10-26)17-20-39(21-18-36)34(42)30-11-5-8-14-33(30)47(45,46)38-35(43)44/h2-14,27-29,38H,15-24H2,1H3,(H,43,44)
• InChIKey: AUKXLGQUDVIRTD-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 124.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.82
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of [2-[4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carbonyl]phenyl]sulfonylcarbamic acid (CID 90718042) is [2-[4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carbonyl]phenyl]sulfonylcarbamic acid.

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

The canonical SMILES for [2-[4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carbonyl]phenyl]sulfonylcarbamic acid is Cc1nc2ccccc2n1C1CC2CCC(C1)N2CCC1(c2ccccc2)CCN(C(=O)c2ccccc2S(=O)(=O)NC(=O)O)CC1.

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

The InChIKey is AUKXLGQUDVIRTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41N5O5S/c1-25-37-31-12-6-7-13-32(31)41(25)29-23-27-15-16-28(24-29)40(27)22-19-36(26-9-3-2-4-10-26)17-20-39(21-18-36)34(42)30-11-5-8-14-33(30)47(45,46)38-35(43)44/h2-14,27-29,38H,15-24H2,1H3,(H,43,44).

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

[2-[4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carbonyl]phenyl]sulfonylcarbamic acid has a molecular weight of 655.82 g/mol, XLogP of 5.73, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carbonyl]phenyl]sulfonylcarbamic acid is sourced from PubChem (CID 90718042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).