2-(1-azabicyclo[2.2.2]octan-3-yl)-5-methyl-4-phenylisoquinolin-1-one

C23H24N2O — CID 134913438

IUPAC2-(1-azabicyclo[2.2.2]octan-3-yl)-5-methyl-4-phenylisoquinolin-1-one
SMILESCc1cccc2c(=O)n(C3CN4CCC3CC4)cc(-c3ccccc3)c12
InChIInChI=1S/C23H24N2O/c1-16-6-5-9-19-22(16)20(17-7-3-2-4-8-17)14-25(23(19)26)21-15-24-12-10-18(21)11-13-24/h2-9,14,18,21H,10-13,15H2,1H3
InChIKeyHBGGDECLQLAMSN-UHFFFAOYSA-N
MW344.46 g/mol
LogP4.24
Rot. Bonds2

About 2-(1-azabicyclo[2.2.2]octan-3-yl)-5-methyl-4-phenylisoquinolin-1-one

2-(1-azabicyclo[2.2.2]octan-3-yl)-5-methyl-4-phenylisoquinolin-1-one (PubChem CID 134913438) has the molecular formula C23H24N2O and a molecular weight of 344.46 g/mol. Its IUPAC name is 2-(1-azabicyclo[2.2.2]octan-3-yl)-5-methyl-4-phenylisoquinolin-1-one.

Molecular Properties

Compound Name2-(1-azabicyclo[2.2.2]octan-3-yl)-5-methyl-4-phenylisoquinolin-1-one
PubChem CID134913438
Molecular FormulaC23H24N2O
Molecular Weight344.46 g/mol
Exact Mass344.19
IUPAC Name2-(1-azabicyclo[2.2.2]octan-3-yl)-5-methyl-4-phenylisoquinolin-1-one
SMILESCc1cccc2c(=O)n(C3CN4CCC3CC4)cc(-c3ccccc3)c12
InChIInChI=1S/C23H24N2O/c1-16-6-5-9-19-22(16)20(17-7-3-2-4-8-17)14-25(23(19)26)21-15-24-12-10-18(21)11-13-24/h2-9,14,18,21H,10-13,15H2,1H3
InChIKeyHBGGDECLQLAMSN-UHFFFAOYSA-N
XLogP4.24
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Palonosetron
CID 6337614
Palonosetron Hydrochloride
CID 6918303
Palonosetron, (3aR)-
CID 148211
4-[(S)-[(2S,5R)-2,5-Dimethyl-4-(2-propenyl)-1-piperazinyl]phenylmethyl]-N,N-diethylbenzamide
CID 6604878
Bunaftine
CID 36131
4-Benzyl-1-(3-methylbenzoyl)piperidine
CID 1378917
3-(Aminomethyl)-2-isobutyl-1-oxo-4-phenyl-1,2-dihydroisoquinoline-6-carboxamide
CID 9928326
N-methyl-N-(2-{1-[(2-methylphenyl)methyl]piperidin-4-yl}ethyl)benzamide hydrochloride
CID 14553615
3-(Aminomethyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinoline-6-carboxamide;hydrochloride
CID 22175262
RS 42358-197
CID 148209
(2,6-Dimethyl-phenyl)-(4-{4-[1-(4-iodo-phenyl)-ethyl]-3-methyl-piperazin-1-yl}-4-methyl-piperidin-1-yl)-methanone
CID 456372
2-(1-Azabicyclo[2.2.2]octan-3-yl)-5-methylisoquinolin-1-one;hydrochloride
CID 18988167

Frequently Asked Questions

What is the IUPAC name of 2-(1-azabicyclo[2.2.2]octan-3-yl)-5-methyl-4-phenylisoquinolin-1-one?
The IUPAC name of 2-(1-azabicyclo[2.2.2]octan-3-yl)-5-methyl-4-phenylisoquinolin-1-one (CID 134913438) is 2-(1-azabicyclo[2.2.2]octan-3-yl)-5-methyl-4-phenylisoquinolin-1-one.
What is the SMILES notation for 2-(1-azabicyclo[2.2.2]octan-3-yl)-5-methyl-4-phenylisoquinolin-1-one?
The canonical SMILES for 2-(1-azabicyclo[2.2.2]octan-3-yl)-5-methyl-4-phenylisoquinolin-1-one is Cc1cccc2c(=O)n(C3CN4CCC3CC4)cc(-c3ccccc3)c12.
What is the InChIKey of 2-(1-azabicyclo[2.2.2]octan-3-yl)-5-methyl-4-phenylisoquinolin-1-one?
The InChIKey is HBGGDECLQLAMSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O/c1-16-6-5-9-19-22(16)20(17-7-3-2-4-8-17)14-25(23(19)26)21-15-24-12-10-18(21)11-13-24/h2-9,14,18,21H,10-13,15H2,1H3.
What are the key properties of 2-(1-azabicyclo[2.2.2]octan-3-yl)-5-methyl-4-phenylisoquinolin-1-one?
2-(1-azabicyclo[2.2.2]octan-3-yl)-5-methyl-4-phenylisoquinolin-1-one has a molecular weight of 344.46 g/mol, XLogP of 4.24, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-azabicyclo[2.2.2]octan-3-yl)-5-methyl-4-phenylisoquinolin-1-one is sourced from PubChem (CID 134913438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).