cyclopentyl-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]methanone

C34H44N4O — CID 25132255

IUPACcyclopentyl-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]methanone
SMILESCc1nc2ccccc2n1C1C[C@H]2CC[C@@H](C1)N2CCC1(c2ccccc2)CCN(C(=O)C2CCCC2)CC1
InChIInChI=1S/C34H44N4O/c1-25-35-31-13-7-8-14-32(31)38(25)30-23-28-15-16-29(24-30)37(28)22-19-34(27-11-3-2-4-12-27)17-20-36(21-18-34)33(39)26-9-5-6-10-26/h2-4,7-8,11-14,26,28-30H,5-6,9-10,15-24H2,1H3/t28-,29+,30?
InChIKeyGQPFEFJTOGPMSY-BWMKXQIXSA-N
MW524.75 g/mol
LogP6.65
Rot. Bonds6

About cyclopentyl-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]methanone

cyclopentyl-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]methanone (PubChem CID 25132255) has the molecular formula C34H44N4O and a molecular weight of 524.75 g/mol. Its IUPAC name is cyclopentyl-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]methanone.

Molecular Properties

Compound Namecyclopentyl-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]methanone
PubChem CID25132255
Molecular FormulaC34H44N4O
Molecular Weight524.75 g/mol
Exact Mass524.35
IUPAC Namecyclopentyl-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]methanone
SMILESCc1nc2ccccc2n1C1C[C@H]2CC[C@@H](C1)N2CCC1(c2ccccc2)CCN(C(=O)C2CCCC2)CC1
InChIInChI=1S/C34H44N4O/c1-25-35-31-13-7-8-14-32(31)38(25)30-23-28-15-16-29(24-30)37(28)22-19-34(27-11-3-2-4-12-27)17-20-36(21-18-34)33(39)26-9-5-6-10-26/h2-4,7-8,11-14,26,28-30H,5-6,9-10,15-24H2,1H3/t28-,29+,30?
InChIKeyGQPFEFJTOGPMSY-BWMKXQIXSA-N
XLogP6.65
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.75
LogP ≤ 56.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze cyclopentyl-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of cyclopentyl-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]methanone?
The IUPAC name of cyclopentyl-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]methanone (CID 25132255) is cyclopentyl-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]methanone.
What is the SMILES notation for cyclopentyl-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]methanone?
The canonical SMILES for cyclopentyl-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]methanone is Cc1nc2ccccc2n1C1C[C@H]2CC[C@@H](C1)N2CCC1(c2ccccc2)CCN(C(=O)C2CCCC2)CC1.
What is the InChIKey of cyclopentyl-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]methanone?
The InChIKey is GQPFEFJTOGPMSY-BWMKXQIXSA-N. The full InChI is InChI=1S/C34H44N4O/c1-25-35-31-13-7-8-14-32(31)38(25)30-23-28-15-16-29(24-30)37(28)22-19-34(27-11-3-2-4-12-27)17-20-36(21-18-34)33(39)26-9-5-6-10-26/h2-4,7-8,11-14,26,28-30H,5-6,9-10,15-24H2,1H3/t28-,29+,30?.
What are the key properties of cyclopentyl-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]methanone?
cyclopentyl-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]methanone has a molecular weight of 524.75 g/mol, XLogP of 6.65, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]methanone is sourced from PubChem (CID 25132255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).