[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[4-(benzimidazol-1-yl)phenyl]methanone

C23H25N3O — CID 40716447

IUPAC[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[4-(benzimidazol-1-yl)phenyl]methanone
SMILESO=C(c1ccc(-n2cnc3ccccc32)cc1)N1CC[C@@H]2CCCC[C@@H]2C1
InChIInChI=1S/C23H25N3O/c27-23(25-14-13-17-5-1-2-6-19(17)15-25)18-9-11-20(12-10-18)26-16-24-21-7-3-4-8-22(21)26/h3-4,7-12,16-17,19H,1-2,5-6,13-15H2/t17-,19+/m0/s1
InChIKeySEVZOONAAWEDOF-PKOBYXMFSA-N
MW359.47 g/mol
LogP4.68
Rot. Bonds2

About [(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[4-(benzimidazol-1-yl)phenyl]methanone

[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[4-(benzimidazol-1-yl)phenyl]methanone (PubChem CID 40716447) has the molecular formula C23H25N3O and a molecular weight of 359.47 g/mol. Its IUPAC name is [(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[4-(benzimidazol-1-yl)phenyl]methanone.

Molecular Properties

Compound Name[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[4-(benzimidazol-1-yl)phenyl]methanone
PubChem CID40716447
Molecular FormulaC23H25N3O
Molecular Weight359.47 g/mol
Exact Mass359.20
IUPAC Name[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[4-(benzimidazol-1-yl)phenyl]methanone
SMILESO=C(c1ccc(-n2cnc3ccccc32)cc1)N1CC[C@@H]2CCCC[C@@H]2C1
InChIInChI=1S/C23H25N3O/c27-23(25-14-13-17-5-1-2-6-19(17)15-25)18-9-11-20(12-10-18)26-16-24-21-7-3-4-8-22(21)26/h3-4,7-12,16-17,19H,1-2,5-6,13-15H2/t17-,19+/m0/s1
InChIKeySEVZOONAAWEDOF-PKOBYXMFSA-N
XLogP4.68
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[4-(benzimidazol-1-yl)phenyl]methanone with MolForge

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Related Compounds

[4-(benzimidazol-1-yl)phenyl]-[3-(methylamino)piperidin-1-yl]methanone
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[4-[4-(benzimidazol-1-yl)benzoyl]piperazin-1-yl]-phenylmethanone
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[4-(benzimidazol-1-yl)phenyl]-[(2R,6R)-2,6-dimethylmorpholin-4-yl]methanone
CID 41038540
[4-(benzimidazol-1-yl)phenyl]-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone
CID 22109870
[4-(benzimidazol-1-yl)phenyl]-[3-(pyridin-2-ylmethoxy)pyrrolidin-1-yl]methanone
CID 71850061
4-(benzimidazol-1-yl)-N-cyclopentylbenzamide
CID 22110686
[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(4-pyrazol-1-ylphenyl)methanone
CID 9462299
[4-(benzimidazol-1-yl)phenyl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 119649370
2-[4-[4-(benzimidazol-1-yl)benzoyl]piperazin-1-yl]-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]ethanone
CID 92786824
[4-(benzimidazol-1-yl)phenyl]-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]methanone
CID 55976869
4-(benzimidazol-1-yl)-N-[3-(piperidine-1-carbonyl)phenyl]benzamide
CID 55950490
4-(benzimidazol-1-yl)-N-(1-methylpiperidin-3-yl)benzamide
CID 77451963

Frequently Asked Questions

What is the IUPAC name of [(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[4-(benzimidazol-1-yl)phenyl]methanone?
The IUPAC name of [(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[4-(benzimidazol-1-yl)phenyl]methanone (CID 40716447) is [(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[4-(benzimidazol-1-yl)phenyl]methanone.
What is the SMILES notation for [(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[4-(benzimidazol-1-yl)phenyl]methanone?
The canonical SMILES for [(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[4-(benzimidazol-1-yl)phenyl]methanone is O=C(c1ccc(-n2cnc3ccccc32)cc1)N1CC[C@@H]2CCCC[C@@H]2C1.
What is the InChIKey of [(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[4-(benzimidazol-1-yl)phenyl]methanone?
The InChIKey is SEVZOONAAWEDOF-PKOBYXMFSA-N. The full InChI is InChI=1S/C23H25N3O/c27-23(25-14-13-17-5-1-2-6-19(17)15-25)18-9-11-20(12-10-18)26-16-24-21-7-3-4-8-22(21)26/h3-4,7-12,16-17,19H,1-2,5-6,13-15H2/t17-,19+/m0/s1.
What are the key properties of [(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[4-(benzimidazol-1-yl)phenyl]methanone?
[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[4-(benzimidazol-1-yl)phenyl]methanone has a molecular weight of 359.47 g/mol, XLogP of 4.68, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[4-(benzimidazol-1-yl)phenyl]methanone is sourced from PubChem (CID 40716447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).