2-methyl-4-phenyl-3-(pyrrolidin-1-ylmethyl)isoquinolin-1-one

C21H22N2O — CID 22555926

IUPAC2-methyl-4-phenyl-3-(pyrrolidin-1-ylmethyl)isoquinolin-1-one
SMILESCn1c(CN2CCCC2)c(-c2ccccc2)c2ccccc2c1=O
InChIInChI=1S/C21H22N2O/c1-22-19(15-23-13-7-8-14-23)20(16-9-3-2-4-10-16)17-11-5-6-12-18(17)21(22)24/h2-6,9-12H,7-8,13-15H2,1H3
InChIKeySGASWWIJIWSMFM-UHFFFAOYSA-N
MW318.42 g/mol
LogP3.80
Rot. Bonds3

About 2-methyl-4-phenyl-3-(pyrrolidin-1-ylmethyl)isoquinolin-1-one

2-methyl-4-phenyl-3-(pyrrolidin-1-ylmethyl)isoquinolin-1-one (PubChem CID 22555926) has the molecular formula C21H22N2O and a molecular weight of 318.42 g/mol. Its IUPAC name is 2-methyl-4-phenyl-3-(pyrrolidin-1-ylmethyl)isoquinolin-1-one.

Molecular Properties

Compound Name2-methyl-4-phenyl-3-(pyrrolidin-1-ylmethyl)isoquinolin-1-one
PubChem CID22555926
Molecular FormulaC21H22N2O
Molecular Weight318.42 g/mol
Exact Mass318.17
IUPAC Name2-methyl-4-phenyl-3-(pyrrolidin-1-ylmethyl)isoquinolin-1-one
SMILESCn1c(CN2CCCC2)c(-c2ccccc2)c2ccccc2c1=O
InChIInChI=1S/C21H22N2O/c1-22-19(15-23-13-7-8-14-23)20(16-9-3-2-4-10-16)17-11-5-6-12-18(17)21(22)24/h2-6,9-12H,7-8,13-15H2,1H3
InChIKeySGASWWIJIWSMFM-UHFFFAOYSA-N
XLogP3.80
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-phenyl-3-(pyrrolidin-1-ylmethyl)isoquinolin-1-one?
The IUPAC name of 2-methyl-4-phenyl-3-(pyrrolidin-1-ylmethyl)isoquinolin-1-one (CID 22555926) is 2-methyl-4-phenyl-3-(pyrrolidin-1-ylmethyl)isoquinolin-1-one.
What is the SMILES notation for 2-methyl-4-phenyl-3-(pyrrolidin-1-ylmethyl)isoquinolin-1-one?
The canonical SMILES for 2-methyl-4-phenyl-3-(pyrrolidin-1-ylmethyl)isoquinolin-1-one is Cn1c(CN2CCCC2)c(-c2ccccc2)c2ccccc2c1=O.
What is the InChIKey of 2-methyl-4-phenyl-3-(pyrrolidin-1-ylmethyl)isoquinolin-1-one?
The InChIKey is SGASWWIJIWSMFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O/c1-22-19(15-23-13-7-8-14-23)20(16-9-3-2-4-10-16)17-11-5-6-12-18(17)21(22)24/h2-6,9-12H,7-8,13-15H2,1H3.
What are the key properties of 2-methyl-4-phenyl-3-(pyrrolidin-1-ylmethyl)isoquinolin-1-one?
2-methyl-4-phenyl-3-(pyrrolidin-1-ylmethyl)isoquinolin-1-one has a molecular weight of 318.42 g/mol, XLogP of 3.80, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-phenyl-3-(pyrrolidin-1-ylmethyl)isoquinolin-1-one is sourced from PubChem (CID 22555926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).