4-[1-oxo-2-(3-pyrrolidin-1-ylpropyl)-3,4-dihydroisoquinolin-6-yl]benzonitrile

C23H25N3O — CID 25217891

IUPAC4-[1-oxo-2-(3-pyrrolidin-1-ylpropyl)-3,4-dihydroisoquinolin-6-yl]benzonitrile
SMILESN#Cc1ccc(-c2ccc3c(c2)CCN(CCCN2CCCC2)C3=O)cc1
InChIInChI=1S/C23H25N3O/c24-17-18-4-6-19(7-5-18)20-8-9-22-21(16-20)10-15-26(23(22)27)14-3-13-25-11-1-2-12-25/h4-9,16H,1-3,10-15H2
InChIKeyXVSGKDREUJXSJI-UHFFFAOYSA-N
MW359.47 g/mol
LogP3.71
Rot. Bonds5

About 4-[1-oxo-2-(3-pyrrolidin-1-ylpropyl)-3,4-dihydroisoquinolin-6-yl]benzonitrile

4-[1-oxo-2-(3-pyrrolidin-1-ylpropyl)-3,4-dihydroisoquinolin-6-yl]benzonitrile (PubChem CID 25217891) has the molecular formula C23H25N3O and a molecular weight of 359.47 g/mol. Its IUPAC name is 4-[1-oxo-2-(3-pyrrolidin-1-ylpropyl)-3,4-dihydroisoquinolin-6-yl]benzonitrile.

Molecular Properties

Compound Name4-[1-oxo-2-(3-pyrrolidin-1-ylpropyl)-3,4-dihydroisoquinolin-6-yl]benzonitrile
PubChem CID25217891
Molecular FormulaC23H25N3O
Molecular Weight359.47 g/mol
Exact Mass359.20
IUPAC Name4-[1-oxo-2-(3-pyrrolidin-1-ylpropyl)-3,4-dihydroisoquinolin-6-yl]benzonitrile
SMILESN#Cc1ccc(-c2ccc3c(c2)CCN(CCCN2CCCC2)C3=O)cc1
InChIInChI=1S/C23H25N3O/c24-17-18-4-6-19(7-5-18)20-8-9-22-21(16-20)10-15-26(23(22)27)14-3-13-25-11-1-2-12-25/h4-9,16H,1-3,10-15H2
InChIKeyXVSGKDREUJXSJI-UHFFFAOYSA-N
XLogP3.71
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
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

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Frequently Asked Questions

What is the IUPAC name of 4-[1-oxo-2-(3-pyrrolidin-1-ylpropyl)-3,4-dihydroisoquinolin-6-yl]benzonitrile?
The IUPAC name of 4-[1-oxo-2-(3-pyrrolidin-1-ylpropyl)-3,4-dihydroisoquinolin-6-yl]benzonitrile (CID 25217891) is 4-[1-oxo-2-(3-pyrrolidin-1-ylpropyl)-3,4-dihydroisoquinolin-6-yl]benzonitrile.
What is the SMILES notation for 4-[1-oxo-2-(3-pyrrolidin-1-ylpropyl)-3,4-dihydroisoquinolin-6-yl]benzonitrile?
The canonical SMILES for 4-[1-oxo-2-(3-pyrrolidin-1-ylpropyl)-3,4-dihydroisoquinolin-6-yl]benzonitrile is N#Cc1ccc(-c2ccc3c(c2)CCN(CCCN2CCCC2)C3=O)cc1.
What is the InChIKey of 4-[1-oxo-2-(3-pyrrolidin-1-ylpropyl)-3,4-dihydroisoquinolin-6-yl]benzonitrile?
The InChIKey is XVSGKDREUJXSJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O/c24-17-18-4-6-19(7-5-18)20-8-9-22-21(16-20)10-15-26(23(22)27)14-3-13-25-11-1-2-12-25/h4-9,16H,1-3,10-15H2.
What are the key properties of 4-[1-oxo-2-(3-pyrrolidin-1-ylpropyl)-3,4-dihydroisoquinolin-6-yl]benzonitrile?
4-[1-oxo-2-(3-pyrrolidin-1-ylpropyl)-3,4-dihydroisoquinolin-6-yl]benzonitrile has a molecular weight of 359.47 g/mol, XLogP of 3.71, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-oxo-2-(3-pyrrolidin-1-ylpropyl)-3,4-dihydroisoquinolin-6-yl]benzonitrile is sourced from PubChem (CID 25217891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).