4-[[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]benzonitrile

C23H25N3O2 — CID 25218020

IUPAC4-[[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]benzonitrile
SMILESC[C@@H]1CCCN1CCN1CCc2cc(Oc3ccc(C#N)cc3)ccc2C1=O
InChIInChI=1S/C23H25N3O2/c1-17-3-2-11-25(17)13-14-26-12-10-19-15-21(8-9-22(19)23(26)27)28-20-6-4-18(16-24)5-7-20/h4-9,15,17H,2-3,10-14H2,1H3/t17-/m1/s1
InChIKeyJFKJRURGYVFQQJ-QGZVFWFLSA-N
MW375.47 g/mol
LogP3.83
Rot. Bonds5

About 4-[[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]benzonitrile

4-[[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]benzonitrile (PubChem CID 25218020) has the molecular formula C23H25N3O2 and a molecular weight of 375.47 g/mol. Its IUPAC name is 4-[[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]benzonitrile.

Molecular Properties

Compound Name4-[[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]benzonitrile
PubChem CID25218020
Molecular FormulaC23H25N3O2
Molecular Weight375.47 g/mol
Exact Mass375.19
IUPAC Name4-[[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]benzonitrile
SMILESC[C@@H]1CCCN1CCN1CCc2cc(Oc3ccc(C#N)cc3)ccc2C1=O
InChIInChI=1S/C23H25N3O2/c1-17-3-2-11-25(17)13-14-26-12-10-19-15-21(8-9-22(19)23(26)27)28-20-6-4-18(16-24)5-7-20/h4-9,15,17H,2-3,10-14H2,1H3/t17-/m1/s1
InChIKeyJFKJRURGYVFQQJ-QGZVFWFLSA-N
XLogP3.83
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-[[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]benzonitrile 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

1-Benzyl-4-(4-ethoxybenzoyl)piperazine
CID 673609
6-(1-Propan-2-ylpiperidin-4-yl)oxy-2-(1-propan-2-ylpyrrolidin-3-yl)-3,4-dihydroisoquinolin-1-one
CID 127036598
5-Methoxy-2-(2-(1-pyrrolidinyl)ethyl)-1H-benzo(de)isoquinoline-1,3(2H)-dione
CID 328772
3-((dimethylamino)methyl)-6-methoxy-2-methyl-4-phenylisoquinolin-1(2H)-one
CID 9840150
4-(3-Fluorophenyl)-6-methoxy-2-{2-[(2-methoxyethyl)(methyl)amino]ethyl}-1-oxo-1,2-dihydroisoquinoline-3-carbonitrile
CID 11165745
(11aR)-9-methoxy-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinolin-6-one
CID 11416698
4-methoxy-N-[(1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]benzamide
CID 121614661
2-Methyl-7-(3-pyrrolidin-1-ylpropoxy)-3,4-dihydroisoquinolin-1-one
CID 141485892
2-Methyl-7-[3-(4-methylpiperazin-1-yl)propoxy]-3,4-dihydroisoquinolin-1-one
CID 141485893
6-[(E)-2-(aminomethyl)-3-fluoro-allyloxy]-2-methyl-3,4-dihydroisoquinolin-1-one
CID 142460816
6-[(Z)-2-(aminomethyl)-3-fluoro-allyloxy]-2-(2-benzyloxyethyl)-3,4-dihydro isoquinolin-1-one
CID 142613323
6-[(Z)-2-(aminomethyl)-3-fluoro-allyloxy]-2-(tetrahydropyran-4-yl)-3,4-dihydroisoquinolin-1-one
CID 142613331

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]benzonitrile?
The IUPAC name of 4-[[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]benzonitrile (CID 25218020) is 4-[[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]benzonitrile.
What is the SMILES notation for 4-[[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]benzonitrile?
The canonical SMILES for 4-[[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]benzonitrile is C[C@@H]1CCCN1CCN1CCc2cc(Oc3ccc(C#N)cc3)ccc2C1=O.
What is the InChIKey of 4-[[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]benzonitrile?
The InChIKey is JFKJRURGYVFQQJ-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H25N3O2/c1-17-3-2-11-25(17)13-14-26-12-10-19-15-21(8-9-22(19)23(26)27)28-20-6-4-18(16-24)5-7-20/h4-9,15,17H,2-3,10-14H2,1H3/t17-/m1/s1.
What are the key properties of 4-[[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]benzonitrile?
4-[[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]benzonitrile has a molecular weight of 375.47 g/mol, XLogP of 3.83, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]benzonitrile is sourced from PubChem (CID 25218020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).