4-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-oxo-3H-isoindol-4-yl]benzonitrile

C22H23N3O — CID 70681643

IUPAC4-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-oxo-3H-isoindol-4-yl]benzonitrile
SMILESC[C@@H]1CCCN1CCN1Cc2c(cccc2-c2ccc(C#N)cc2)C1=O
InChIInChI=1S/C22H23N3O/c1-16-4-3-11-24(16)12-13-25-15-21-19(5-2-6-20(21)22(25)26)18-9-7-17(14-23)8-10-18/h2,5-10,16H,3-4,11-13,15H2,1H3/t16-/m1/s1
InChIKeyWMUZPZYJABHLGO-MRXNPFEDSA-N
MW345.45 g/mol
LogP3.67
Rot. Bonds4

About 4-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-oxo-3H-isoindol-4-yl]benzonitrile

4-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-oxo-3H-isoindol-4-yl]benzonitrile (PubChem CID 70681643) has the molecular formula C22H23N3O and a molecular weight of 345.45 g/mol. Its IUPAC name is 4-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-oxo-3H-isoindol-4-yl]benzonitrile.

Molecular Properties

Compound Name4-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-oxo-3H-isoindol-4-yl]benzonitrile
PubChem CID70681643
Molecular FormulaC22H23N3O
Molecular Weight345.45 g/mol
Exact Mass345.18
IUPAC Name4-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-oxo-3H-isoindol-4-yl]benzonitrile
SMILESC[C@@H]1CCCN1CCN1Cc2c(cccc2-c2ccc(C#N)cc2)C1=O
InChIInChI=1S/C22H23N3O/c1-16-4-3-11-24(16)12-13-25-15-21-19(5-2-6-20(21)22(25)26)18-9-7-17(14-23)8-10-18/h2,5-10,16H,3-4,11-13,15H2,1H3/t16-/m1/s1
InChIKeyWMUZPZYJABHLGO-MRXNPFEDSA-N
XLogP3.67
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.45
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-oxo-3H-isoindol-4-yl]benzonitrile?
The IUPAC name of 4-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-oxo-3H-isoindol-4-yl]benzonitrile (CID 70681643) is 4-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-oxo-3H-isoindol-4-yl]benzonitrile.
What is the SMILES notation for 4-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-oxo-3H-isoindol-4-yl]benzonitrile?
The canonical SMILES for 4-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-oxo-3H-isoindol-4-yl]benzonitrile is C[C@@H]1CCCN1CCN1Cc2c(cccc2-c2ccc(C#N)cc2)C1=O.
What is the InChIKey of 4-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-oxo-3H-isoindol-4-yl]benzonitrile?
The InChIKey is WMUZPZYJABHLGO-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H23N3O/c1-16-4-3-11-24(16)12-13-25-15-21-19(5-2-6-20(21)22(25)26)18-9-7-17(14-23)8-10-18/h2,5-10,16H,3-4,11-13,15H2,1H3/t16-/m1/s1.
What are the key properties of 4-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-oxo-3H-isoindol-4-yl]benzonitrile?
4-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-oxo-3H-isoindol-4-yl]benzonitrile has a molecular weight of 345.45 g/mol, XLogP of 3.67, 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-3H-isoindol-4-yl]benzonitrile is sourced from PubChem (CID 70681643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).