formic acid;3-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carbonyl]-N-propan-2-ylbenzenesulfonamide

C39H49N5O5S — CID 159613457

About formic acid;3-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carbonyl]-N-propan-2-ylbenzenesulfonamide

formic acid;3-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carbonyl]-N-propan-2-ylbenzenesulfonamide (PubChem CID 159613457) has the molecular formula C39H49N5O5S and a molecular weight of 699.92 g/mol. Its IUPAC name is formic acid;3-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carbonyl]-N-propan-2-ylbenzenesulfonamide.

Molecular Properties

• Compound Name: formic acid;3-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carbonyl]-N-propan-2-ylbenzenesulfonamide
• PubChem CID: 159613457
• Molecular Formula: C39H49N5O5S
• Molecular Weight: 699.92 g/mol
• Exact Mass: 699.35
• IUPAC Name: formic acid;3-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carbonyl]-N-propan-2-ylbenzenesulfonamide
• SMILES: Cc1nc2ccccc2n1C1C[C@H]2CC[C@@H](C1)N2CCC1(c2ccccc2)CCN(C(=O)c2cccc(S(=O)(=O)NC(C)C)c2)CC1.O=CO
• InChI: InChI=1S/C38H47N5O3S.CH2O2/c1-27(2)40-47(45,46)34-13-9-10-29(24-34)37(44)41-21-18-38(19-22-41,30-11-5-4-6-12-30)20-23-42-31-16-17-32(42)26-33(25-31)43-28(3)39-35-14-7-8-15-36(35)43;2-1-3/h4-15,24,27,31-33,40H,16-23,25-26H2,1-3H3;1H,(H,2,3)/t31-,32+,33?
• InChIKey: MMZNRYATYWNFRY-DKIASITNSA-N
• XLogP: 6.16
• TPSA: 124.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	699.92
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of formic acid;3-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carbonyl]-N-propan-2-ylbenzenesulfonamide?

The IUPAC name of formic acid;3-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carbonyl]-N-propan-2-ylbenzenesulfonamide (CID 159613457) is formic acid;3-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carbonyl]-N-propan-2-ylbenzenesulfonamide.

What is the SMILES notation for formic acid;3-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carbonyl]-N-propan-2-ylbenzenesulfonamide?

The canonical SMILES for formic acid;3-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carbonyl]-N-propan-2-ylbenzenesulfonamide is Cc1nc2ccccc2n1C1C[C@H]2CC[C@@H](C1)N2CCC1(c2ccccc2)CCN(C(=O)c2cccc(S(=O)(=O)NC(C)C)c2)CC1.O=CO.

What is the InChIKey of formic acid;3-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carbonyl]-N-propan-2-ylbenzenesulfonamide?

The InChIKey is MMZNRYATYWNFRY-DKIASITNSA-N. The full InChI is InChI=1S/C38H47N5O3S.CH2O2/c1-27(2)40-47(45,46)34-13-9-10-29(24-34)37(44)41-21-18-38(19-22-41,30-11-5-4-6-12-30)20-23-42-31-16-17-32(42)26-33(25-31)43-28(3)39-35-14-7-8-15-36(35)43;2-1-3/h4-15,24,27,31-33,40H,16-23,25-26H2,1-3H3;1H,(H,2,3)/t31-,32+,33?;.

What are the key properties of formic acid;3-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carbonyl]-N-propan-2-ylbenzenesulfonamide?

formic acid;3-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carbonyl]-N-propan-2-ylbenzenesulfonamide has a molecular weight of 699.92 g/mol, XLogP of 6.16, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for formic acid;3-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carbonyl]-N-propan-2-ylbenzenesulfonamide is sourced from PubChem (CID 159613457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).