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

C36H42N4O — CID 58727936

IUPAC[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]-(4-methylphenyl)methanone
SMILESCc1ccc(C(=O)N2CCC(CCN3[C@@H]4CC[C@H]3CC(n3c(C)nc5ccccc53)C4)(c3ccccc3)CC2)cc1
InChIInChI=1S/C36H42N4O/c1-26-12-14-28(15-13-26)35(41)38-21-18-36(19-22-38,29-8-4-3-5-9-29)20-23-39-30-16-17-31(39)25-32(24-30)40-27(2)37-33-10-6-7-11-34(33)40/h3-15,30-32H,16-25H2,1-2H3/t30-,31+,32?
InChIKeyMDBLGDUAGGKGFT-BCFRNYDHSA-N
MW546.76 g/mol
LogP7.09
Rot. Bonds6

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

[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]-(4-methylphenyl)methanone (PubChem CID 58727936) has the molecular formula C36H42N4O and a molecular weight of 546.76 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-phenylpiperidin-1-yl]-(4-methylphenyl)methanone.

Molecular Properties

Compound Name[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]-(4-methylphenyl)methanone
PubChem CID58727936
Molecular FormulaC36H42N4O
Molecular Weight546.76 g/mol
Exact Mass546.34
IUPAC Name[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]-(4-methylphenyl)methanone
SMILESCc1ccc(C(=O)N2CCC(CCN3[C@@H]4CC[C@H]3CC(n3c(C)nc5ccccc53)C4)(c3ccccc3)CC2)cc1
InChIInChI=1S/C36H42N4O/c1-26-12-14-28(15-13-26)35(41)38-21-18-36(19-22-38,29-8-4-3-5-9-29)20-23-39-30-16-17-31(39)25-32(24-30)40-27(2)37-33-10-6-7-11-34(33)40/h3-15,30-32H,16-25H2,1-2H3/t30-,31+,32?
InChIKeyMDBLGDUAGGKGFT-BCFRNYDHSA-N
XLogP7.09
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.76
LogP ≤ 57.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Related Compounds

ethane;[4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]-phenylmethanone
CID 91268027
(2,4-dimethylphenyl)-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]methanone
CID 58728344
4-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carbonyl]benzenesulfonamide
CID 53259211
[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]-(1-oxidopyridin-1-ium-4-yl)methanone
CID 68678296
3-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carbonyl]benzoic acid
CID 10031065
[4-[2-[(5R)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]-(2,4,6-trimethylphenyl)methanone
CID 142910213
(2-chloro-4-pyridinyl)-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]methanone
CID 58727864
[4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]-(1H-pyrrol-2-yl)methanone
CID 58727883
[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]-(1-methylpyrrol-2-yl)methanone
CID 58728256
(2,6-dimethoxyphenyl)-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]methanone
CID 58727738
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
N'-hydroxy-3-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carbonyl]benzenecarboximidamide
CID 87538095

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-phenylpiperidin-1-yl]-(4-methylphenyl)methanone?
The IUPAC name of [4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]-(4-methylphenyl)methanone (CID 58727936) is [4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]-(4-methylphenyl)methanone.
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-phenylpiperidin-1-yl]-(4-methylphenyl)methanone?
The canonical SMILES for [4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]-(4-methylphenyl)methanone is Cc1ccc(C(=O)N2CCC(CCN3[C@@H]4CC[C@H]3CC(n3c(C)nc5ccccc53)C4)(c3ccccc3)CC2)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-phenylpiperidin-1-yl]-(4-methylphenyl)methanone?
The InChIKey is MDBLGDUAGGKGFT-BCFRNYDHSA-N. The full InChI is InChI=1S/C36H42N4O/c1-26-12-14-28(15-13-26)35(41)38-21-18-36(19-22-38,29-8-4-3-5-9-29)20-23-39-30-16-17-31(39)25-32(24-30)40-27(2)37-33-10-6-7-11-34(33)40/h3-15,30-32H,16-25H2,1-2H3/t30-,31+,32?.
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-phenylpiperidin-1-yl]-(4-methylphenyl)methanone?
[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]-(4-methylphenyl)methanone has a molecular weight of 546.76 g/mol, XLogP of 7.09, 6 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-phenylpiperidin-1-yl]-(4-methylphenyl)methanone is sourced from PubChem (CID 58727936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).