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

C35H44N6O — CID 10325578

IUPACcyclopentyl N-cyano-4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carboximidate
SMILESCc1nc2ccccc2n1C1C[C@H]2CC[C@@H](C1)N2CCC1(c2ccccc2)CCN(/C(=N\C#N)OC2CCCC2)CC1
InChIInChI=1S/C35H44N6O/c1-26-38-32-13-7-8-14-33(32)41(26)30-23-28-15-16-29(24-30)40(28)22-19-35(27-9-3-2-4-10-27)17-20-39(21-18-35)34(37-25-36)42-31-11-5-6-12-31/h2-4,7-10,13-14,28-31H,5-6,11-12,15-24H2,1H3/b37-34+/t28-,29+,30?
InChIKeyZHJLSBUOHPRAQK-PNQXPHJISA-N
MW564.78 g/mol
LogP6.73
Rot. Bonds6

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

cyclopentyl 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 10325578) has the molecular formula C35H44N6O and a molecular weight of 564.78 g/mol. Its IUPAC name is cyclopentyl 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 Namecyclopentyl 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 CID10325578
Molecular FormulaC35H44N6O
Molecular Weight564.78 g/mol
Exact Mass564.36
IUPAC Namecyclopentyl N-cyano-4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carboximidate
SMILESCc1nc2ccccc2n1C1C[C@H]2CC[C@@H](C1)N2CCC1(c2ccccc2)CCN(/C(=N\C#N)OC2CCCC2)CC1
InChIInChI=1S/C35H44N6O/c1-26-38-32-13-7-8-14-33(32)41(26)30-23-28-15-16-29(24-30)40(28)22-19-35(27-9-3-2-4-10-27)17-20-39(21-18-35)34(37-25-36)42-31-11-5-6-12-31/h2-4,7-10,13-14,28-31H,5-6,11-12,15-24H2,1H3/b37-34+/t28-,29+,30?
InChIKeyZHJLSBUOHPRAQK-PNQXPHJISA-N
XLogP6.73
TPSA69.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.78
LogP ≤ 56.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}

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Frequently Asked Questions

What is the IUPAC name of cyclopentyl 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 cyclopentyl 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 10325578) is cyclopentyl 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 cyclopentyl 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 cyclopentyl 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)OC2CCCC2)CC1.
What is the InChIKey of cyclopentyl 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 ZHJLSBUOHPRAQK-PNQXPHJISA-N. The full InChI is InChI=1S/C35H44N6O/c1-26-38-32-13-7-8-14-33(32)41(26)30-23-28-15-16-29(24-30)40(28)22-19-35(27-9-3-2-4-10-27)17-20-39(21-18-35)34(37-25-36)42-31-11-5-6-12-31/h2-4,7-10,13-14,28-31H,5-6,11-12,15-24H2,1H3/b37-34+/t28-,29+,30?.
What are the key properties of cyclopentyl N-cyano-4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carboximidate?
cyclopentyl 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 564.78 g/mol, XLogP of 6.73, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl 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 10325578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).