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

C24H27N3O — CID 25217066

IUPAC4-[1-oxo-2-(3-piperidin-1-ylpropyl)-3,4-dihydroisoquinolin-6-yl]benzonitrile
SMILESN#Cc1ccc(-c2ccc3c(c2)CCN(CCCN2CCCCC2)C3=O)cc1
InChIInChI=1S/C24H27N3O/c25-18-19-5-7-20(8-6-19)21-9-10-23-22(17-21)11-16-27(24(23)28)15-4-14-26-12-2-1-3-13-26/h5-10,17H,1-4,11-16H2
InChIKeyDHFMLRJPFZHXON-UHFFFAOYSA-N
MW373.50 g/mol
LogP4.10
Rot. Bonds5

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

4-[1-oxo-2-(3-piperidin-1-ylpropyl)-3,4-dihydroisoquinolin-6-yl]benzonitrile (PubChem CID 25217066) has the molecular formula C24H27N3O and a molecular weight of 373.50 g/mol. Its IUPAC name is 4-[1-oxo-2-(3-piperidin-1-ylpropyl)-3,4-dihydroisoquinolin-6-yl]benzonitrile.

Molecular Properties

Compound Name4-[1-oxo-2-(3-piperidin-1-ylpropyl)-3,4-dihydroisoquinolin-6-yl]benzonitrile
PubChem CID25217066
Molecular FormulaC24H27N3O
Molecular Weight373.50 g/mol
Exact Mass373.22
IUPAC Name4-[1-oxo-2-(3-piperidin-1-ylpropyl)-3,4-dihydroisoquinolin-6-yl]benzonitrile
SMILESN#Cc1ccc(-c2ccc3c(c2)CCN(CCCN2CCCCC2)C3=O)cc1
InChIInChI=1S/C24H27N3O/c25-18-19-5-7-20(8-6-19)21-9-10-23-22(17-21)11-16-27(24(23)28)15-4-14-26-12-2-1-3-13-26/h5-10,17H,1-4,11-16H2
InChIKeyDHFMLRJPFZHXON-UHFFFAOYSA-N
XLogP4.10
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 54.10
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-piperidin-1-ylpropyl)-3,4-dihydroisoquinolin-6-yl]benzonitrile?
The IUPAC name of 4-[1-oxo-2-(3-piperidin-1-ylpropyl)-3,4-dihydroisoquinolin-6-yl]benzonitrile (CID 25217066) is 4-[1-oxo-2-(3-piperidin-1-ylpropyl)-3,4-dihydroisoquinolin-6-yl]benzonitrile.
What is the SMILES notation for 4-[1-oxo-2-(3-piperidin-1-ylpropyl)-3,4-dihydroisoquinolin-6-yl]benzonitrile?
The canonical SMILES for 4-[1-oxo-2-(3-piperidin-1-ylpropyl)-3,4-dihydroisoquinolin-6-yl]benzonitrile is N#Cc1ccc(-c2ccc3c(c2)CCN(CCCN2CCCCC2)C3=O)cc1.
What is the InChIKey of 4-[1-oxo-2-(3-piperidin-1-ylpropyl)-3,4-dihydroisoquinolin-6-yl]benzonitrile?
The InChIKey is DHFMLRJPFZHXON-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O/c25-18-19-5-7-20(8-6-19)21-9-10-23-22(17-21)11-16-27(24(23)28)15-4-14-26-12-2-1-3-13-26/h5-10,17H,1-4,11-16H2.
What are the key properties of 4-[1-oxo-2-(3-piperidin-1-ylpropyl)-3,4-dihydroisoquinolin-6-yl]benzonitrile?
4-[1-oxo-2-(3-piperidin-1-ylpropyl)-3,4-dihydroisoquinolin-6-yl]benzonitrile has a molecular weight of 373.50 g/mol, XLogP of 4.10, 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-piperidin-1-ylpropyl)-3,4-dihydroisoquinolin-6-yl]benzonitrile is sourced from PubChem (CID 25217066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).