4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenyl-N,N-di(propan-2-yl)piperidine-1-carboxamide

C35H49N5O — CID 44573299

About 4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenyl-N,N-di(propan-2-yl)piperidine-1-carboxamide

4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenyl-N,N-di(propan-2-yl)piperidine-1-carboxamide (PubChem CID 44573299) has the molecular formula C35H49N5O and a molecular weight of 555.81 g/mol. Its IUPAC name is 4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenyl-N,N-di(propan-2-yl)piperidine-1-carboxamide.

Molecular Properties

• Compound Name: 4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenyl-N,N-di(propan-2-yl)piperidine-1-carboxamide
• PubChem CID: 44573299
• Molecular Formula: C35H49N5O
• Molecular Weight: 555.81 g/mol
• Exact Mass: 555.39
• IUPAC Name: 4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenyl-N,N-di(propan-2-yl)piperidine-1-carboxamide
• SMILES: Cc1nc2ccccc2n1C1C[C@H]2CC[C@@H](C1)N2CCC1(c2ccccc2)CCN(C(=O)N(C(C)C)C(C)C)CC1
• InChI: InChI=1S/C35H49N5O/c1-25(2)39(26(3)4)34(41)37-20-17-35(18-21-37,28-11-7-6-8-12-28)19-22-38-29-15-16-30(38)24-31(23-29)40-27(5)36-32-13-9-10-14-33(32)40/h6-14,25-26,29-31H,15-24H2,1-5H3/t29-,30+,31?
• InChIKey: ODTAMWROBLPBMJ-BETPUDKTSA-N
• XLogP: 7.18
• TPSA: 44.61 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.81
LogP ≤ 5	7.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenyl-N,N-di(propan-2-yl)piperidine-1-carboxamide (CID 44573299) is 4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenyl-N,N-di(propan-2-yl)piperidine-1-carboxamide.

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

The canonical SMILES for 4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenyl-N,N-di(propan-2-yl)piperidine-1-carboxamide is Cc1nc2ccccc2n1C1C[C@H]2CC[C@@H](C1)N2CCC1(c2ccccc2)CCN(C(=O)N(C(C)C)C(C)C)CC1.

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

The InChIKey is ODTAMWROBLPBMJ-BETPUDKTSA-N. The full InChI is InChI=1S/C35H49N5O/c1-25(2)39(26(3)4)34(41)37-20-17-35(18-21-37,28-11-7-6-8-12-28)19-22-38-29-15-16-30(38)24-31(23-29)40-27(5)36-32-13-9-10-14-33(32)40/h6-14,25-26,29-31H,15-24H2,1-5H3/t29-,30+,31?.

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

4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenyl-N,N-di(propan-2-yl)piperidine-1-carboxamide has a molecular weight of 555.81 g/mol, XLogP of 7.18, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenyl-N,N-di(propan-2-yl)piperidine-1-carboxamide is sourced from PubChem (CID 44573299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).