4-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-oxo-3,4-dihydroisoquinolin-7-yl]benzonitrile

C23H25N3O — CID 25217888

IUPAC4-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-oxo-3,4-dihydroisoquinolin-7-yl]benzonitrile
SMILESC[C@@H]1CCCN1CCN1CCc2ccc(-c3ccc(C#N)cc3)cc2C1=O
InChIInChI=1S/C23H25N3O/c1-17-3-2-11-25(17)13-14-26-12-10-20-8-9-21(15-22(20)23(26)27)19-6-4-18(16-24)5-7-19/h4-9,15,17H,2-3,10-14H2,1H3/t17-/m1/s1
InChIKeyRBKYCZCNVBZBJX-QGZVFWFLSA-N
MW359.47 g/mol
LogP3.71
Rot. Bonds4

About 4-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-oxo-3,4-dihydroisoquinolin-7-yl]benzonitrile

4-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-oxo-3,4-dihydroisoquinolin-7-yl]benzonitrile (PubChem CID 25217888) has the molecular formula C23H25N3O and a molecular weight of 359.47 g/mol. Its IUPAC name is 4-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-oxo-3,4-dihydroisoquinolin-7-yl]benzonitrile.

Molecular Properties

Compound Name4-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-oxo-3,4-dihydroisoquinolin-7-yl]benzonitrile
PubChem CID25217888
Molecular FormulaC23H25N3O
Molecular Weight359.47 g/mol
Exact Mass359.20
IUPAC Name4-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-oxo-3,4-dihydroisoquinolin-7-yl]benzonitrile
SMILESC[C@@H]1CCCN1CCN1CCc2ccc(-c3ccc(C#N)cc3)cc2C1=O
InChIInChI=1S/C23H25N3O/c1-17-3-2-11-25(17)13-14-26-12-10-20-8-9-21(15-22(20)23(26)27)19-6-4-18(16-24)5-7-19/h4-9,15,17H,2-3,10-14H2,1H3/t17-/m1/s1
InChIKeyRBKYCZCNVBZBJX-QGZVFWFLSA-N
XLogP3.71
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-oxo-3,4-dihydroisoquinolin-7-yl]benzonitrile with MolForge

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Related Compounds

Azonafide
CID 9948896
4-[(S)-[(2S,5R)-2,5-Dimethyl-4-(2-propenyl)-1-piperazinyl]phenylmethyl]-N,N-diethylbenzamide
CID 6604878
N,N-diethyl-4-[phenyl-[(1R,5S)-8-prop-2-enyl-8-azabicyclo[3.2.1]octan-3-ylidene]methyl]benzamide
CID 10093250
N-ethyl-4-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]benzamide
CID 25216680
N-methyl-4-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]benzamide
CID 25216683
4-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]benzonitrile
CID 25218017
N,N-dimethyl-4-[1-oxo-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-6-yl]benzamide
CID 25218397
2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-6-[4-(pyrrolidine-1-carbonyl)phenyl]-3,4-dihydroisoquinolin-1-one
CID 25218401
(3R)-3-N-[(2R)-1-cyclohexyl-3-methylbutan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3,7-dicarboxamide
CID 134355432
2-benzoyl-3,4-dihydro-1H-isoquinoline-1-carbonitrile
CID 271414
1-[(1S)-1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-[4-(trifluoromethyl)phenyl]ethanone
CID 10069687
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CID 10273422

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-oxo-3,4-dihydroisoquinolin-7-yl]benzonitrile?
The IUPAC name of 4-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-oxo-3,4-dihydroisoquinolin-7-yl]benzonitrile (CID 25217888) is 4-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-oxo-3,4-dihydroisoquinolin-7-yl]benzonitrile.
What is the SMILES notation for 4-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-oxo-3,4-dihydroisoquinolin-7-yl]benzonitrile?
The canonical SMILES for 4-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-oxo-3,4-dihydroisoquinolin-7-yl]benzonitrile is C[C@@H]1CCCN1CCN1CCc2ccc(-c3ccc(C#N)cc3)cc2C1=O.
What is the InChIKey of 4-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-oxo-3,4-dihydroisoquinolin-7-yl]benzonitrile?
The InChIKey is RBKYCZCNVBZBJX-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H25N3O/c1-17-3-2-11-25(17)13-14-26-12-10-20-8-9-21(15-22(20)23(26)27)19-6-4-18(16-24)5-7-19/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-7-yl]benzonitrile?
4-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-oxo-3,4-dihydroisoquinolin-7-yl]benzonitrile has a molecular weight of 359.47 g/mol, XLogP of 3.71, 4 rotatable bonds, 0 hydrogen bond donors, and 3 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-7-yl]benzonitrile is sourced from PubChem (CID 25217888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).