propan-2-yl N-cyano-4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carboximidate

C33H42N6O — CID 10030170

About propan-2-yl N-cyano-4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carboximidate

propan-2-yl N-cyano-4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carboximidate (PubChem CID 10030170) has the molecular formula C33H42N6O and a molecular weight of 538.74 g/mol. Its IUPAC name is propan-2-yl N-cyano-4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carboximidate.

Molecular Properties

• Compound Name: propan-2-yl N-cyano-4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carboximidate
• PubChem CID: 10030170
• Molecular Formula: C33H42N6O
• Molecular Weight: 538.74 g/mol
• Exact Mass: 538.34
• IUPAC Name: propan-2-yl N-cyano-4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carboximidate
• SMILES: Cc1nc2ccccc2n1C1C[C@H]2CC[C@@H](C1)N2CCC1(c2ccccc2)CCN(/C(=N/C#N)OC(C)C)CC1
• InChI: InChI=1S/C33H42N6O/c1-24(2)40-32(35-23-34)37-18-15-33(16-19-37,26-9-5-4-6-10-26)17-20-38-27-13-14-28(38)22-29(21-27)39-25(3)36-30-11-7-8-12-31(30)39/h4-12,24,27-29H,13-22H2,1-3H3/b35-32-/t27-,28+,29?
• InChIKey: FXCPTCYLGOZZPT-QWPURTOISA-N
• XLogP: 6.20
• TPSA: 69.68 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.74
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of propan-2-yl N-cyano-4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carboximidate (CID 10030170) is propan-2-yl N-cyano-4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carboximidate.

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

The canonical SMILES for propan-2-yl N-cyano-4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carboximidate is Cc1nc2ccccc2n1C1C[C@H]2CC[C@@H](C1)N2CCC1(c2ccccc2)CCN(/C(=N/C#N)OC(C)C)CC1.

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

The InChIKey is FXCPTCYLGOZZPT-QWPURTOISA-N. The full InChI is InChI=1S/C33H42N6O/c1-24(2)40-32(35-23-34)37-18-15-33(16-19-37,26-9-5-4-6-10-26)17-20-38-27-13-14-28(38)22-29(21-27)39-25(3)36-30-11-7-8-12-31(30)39/h4-12,24,27-29H,13-22H2,1-3H3/b35-32-/t27-,28+,29?.

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

propan-2-yl N-cyano-4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carboximidate has a molecular weight of 538.74 g/mol, XLogP of 6.20, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl N-cyano-4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carboximidate is sourced from PubChem (CID 10030170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).