4-(1-azabicyclo[2.2.2]octan-3-yliminomethyl)-2-(3,4-dimethoxyphenyl)-3-hydroxyisoquinolin-1-one

C25H27N3O4 — CID 4885260

IUPAC4-(1-azabicyclo[2.2.2]octan-3-yliminomethyl)-2-(3,4-dimethoxyphenyl)-3-hydroxyisoquinolin-1-one
SMILESCOc1ccc(-n2c(O)c(/C=N/C3CN4CCC3CC4)c3ccccc3c2=O)cc1OC
InChIInChI=1S/C25H27N3O4/c1-31-22-8-7-17(13-23(22)32-2)28-24(29)19-6-4-3-5-18(19)20(25(28)30)14-26-21-15-27-11-9-16(21)10-12-27/h3-8,13-14,16,21,30H,9-12,15H2,1-2H3/b26-14+
InChIKeyXFSMMBCRUVGWBQ-VULFUBBASA-N
MW433.51 g/mol
LogP3.23
Rot. Bonds5

About 4-(1-azabicyclo[2.2.2]octan-3-yliminomethyl)-2-(3,4-dimethoxyphenyl)-3-hydroxyisoquinolin-1-one

4-(1-azabicyclo[2.2.2]octan-3-yliminomethyl)-2-(3,4-dimethoxyphenyl)-3-hydroxyisoquinolin-1-one (PubChem CID 4885260) has the molecular formula C25H27N3O4 and a molecular weight of 433.51 g/mol. Its IUPAC name is 4-(1-azabicyclo[2.2.2]octan-3-yliminomethyl)-2-(3,4-dimethoxyphenyl)-3-hydroxyisoquinolin-1-one.

Molecular Properties

Compound Name4-(1-azabicyclo[2.2.2]octan-3-yliminomethyl)-2-(3,4-dimethoxyphenyl)-3-hydroxyisoquinolin-1-one
PubChem CID4885260
Molecular FormulaC25H27N3O4
Molecular Weight433.51 g/mol
Exact Mass433.20
IUPAC Name4-(1-azabicyclo[2.2.2]octan-3-yliminomethyl)-2-(3,4-dimethoxyphenyl)-3-hydroxyisoquinolin-1-one
SMILESCOc1ccc(-n2c(O)c(/C=N/C3CN4CCC3CC4)c3ccccc3c2=O)cc1OC
InChIInChI=1S/C25H27N3O4/c1-31-22-8-7-17(13-23(22)32-2)28-24(29)19-6-4-3-5-18(19)20(25(28)30)14-26-21-15-27-11-9-16(21)10-12-27/h3-8,13-14,16,21,30H,9-12,15H2,1-2H3/b26-14+
InChIKeyXFSMMBCRUVGWBQ-VULFUBBASA-N
XLogP3.23
TPSA76.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.51
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 4-(1-azabicyclo[2.2.2]octan-3-yliminomethyl)-2-(3,4-dimethoxyphenyl)-3-hydroxyisoquinolin-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(3,4-dimethoxyphenyl)-4-[(3,5-dimethoxyphenyl)iminomethyl]-3-hydroxyisoquinolin-1-one
CID 2426781
N-[(E)-[2-(3,4-dimethoxyphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-2-methylpropanamide
CID 135466290
2-(3,4-dimethoxyphenyl)-3-hydroxy-4-[(E)-2H-tetrazol-5-yliminomethyl]isoquinolin-1-one
CID 135911674
2-(3,4-dimethoxyphenyl)-3-hydroxy-4-(pyridin-2-ylmethyliminomethyl)isoquinolin-1-one
CID 135758799
3-[[2-(3,4-dimethoxyphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-N,N-dimethylbenzenesulfonamide
CID 4087440
2-(3,4-dimethoxyphenyl)-3-hydroxy-4-(1H-indazol-5-yliminomethyl)isoquinolin-1-one
CID 4885261
2-(3,4-dimethoxyphenyl)-4-[[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]iminomethyl]-3-hydroxyisoquinolin-1-one
CID 4832576
4-[(2,4-dimethoxyphenyl)iminomethyl]-3-hydroxy-2-(4-methoxyphenyl)isoquinolin-1-one
CID 135874190
4-[[2-[(5-bromothiophen-2-yl)methyl]pyrazol-3-yl]iminomethyl]-2-(3,4-dimethoxyphenyl)-3-hydroxyisoquinolin-1-one
CID 2542551
3-hydroxy-4-(methyliminomethyl)-2-phenylisoquinolin-1-one
CID 4897006
3-[[2-(3,4-dimethoxyphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-N-(furan-2-ylmethyl)benzenesulfonamide
CID 5207377
4-[[4-(4-butan-2-ylphenyl)-1,3-thiazol-2-yl]iminomethyl]-2-(3,4-dimethoxyphenyl)-3-hydroxyisoquinolin-1-one
CID 3291751

Frequently Asked Questions

What is the IUPAC name of 4-(1-azabicyclo[2.2.2]octan-3-yliminomethyl)-2-(3,4-dimethoxyphenyl)-3-hydroxyisoquinolin-1-one?
The IUPAC name of 4-(1-azabicyclo[2.2.2]octan-3-yliminomethyl)-2-(3,4-dimethoxyphenyl)-3-hydroxyisoquinolin-1-one (CID 4885260) is 4-(1-azabicyclo[2.2.2]octan-3-yliminomethyl)-2-(3,4-dimethoxyphenyl)-3-hydroxyisoquinolin-1-one.
What is the SMILES notation for 4-(1-azabicyclo[2.2.2]octan-3-yliminomethyl)-2-(3,4-dimethoxyphenyl)-3-hydroxyisoquinolin-1-one?
The canonical SMILES for 4-(1-azabicyclo[2.2.2]octan-3-yliminomethyl)-2-(3,4-dimethoxyphenyl)-3-hydroxyisoquinolin-1-one is COc1ccc(-n2c(O)c(/C=N/C3CN4CCC3CC4)c3ccccc3c2=O)cc1OC.
What is the InChIKey of 4-(1-azabicyclo[2.2.2]octan-3-yliminomethyl)-2-(3,4-dimethoxyphenyl)-3-hydroxyisoquinolin-1-one?
The InChIKey is XFSMMBCRUVGWBQ-VULFUBBASA-N. The full InChI is InChI=1S/C25H27N3O4/c1-31-22-8-7-17(13-23(22)32-2)28-24(29)19-6-4-3-5-18(19)20(25(28)30)14-26-21-15-27-11-9-16(21)10-12-27/h3-8,13-14,16,21,30H,9-12,15H2,1-2H3/b26-14+.
What are the key properties of 4-(1-azabicyclo[2.2.2]octan-3-yliminomethyl)-2-(3,4-dimethoxyphenyl)-3-hydroxyisoquinolin-1-one?
4-(1-azabicyclo[2.2.2]octan-3-yliminomethyl)-2-(3,4-dimethoxyphenyl)-3-hydroxyisoquinolin-1-one has a molecular weight of 433.51 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-azabicyclo[2.2.2]octan-3-yliminomethyl)-2-(3,4-dimethoxyphenyl)-3-hydroxyisoquinolin-1-one is sourced from PubChem (CID 4885260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).