3-amino-2-(1-phenylpropan-2-yl)isoquinolin-1-one

C18H18N2O — CID 63011125

IUPAC3-amino-2-(1-phenylpropan-2-yl)isoquinolin-1-one
SMILESCC(Cc1ccccc1)n1c(N)cc2ccccc2c1=O
InChIInChI=1S/C18H18N2O/c1-13(11-14-7-3-2-4-8-14)20-17(19)12-15-9-5-6-10-16(15)18(20)21/h2-10,12-13H,11,19H2,1H3
InChIKeyRRZPQWVXJIRGKG-UHFFFAOYSA-N
MW278.36 g/mol
LogP3.39
Rot. Bonds3

About 3-amino-2-(1-phenylpropan-2-yl)isoquinolin-1-one

3-amino-2-(1-phenylpropan-2-yl)isoquinolin-1-one (PubChem CID 63011125) has the molecular formula C18H18N2O and a molecular weight of 278.36 g/mol. Its IUPAC name is 3-amino-2-(1-phenylpropan-2-yl)isoquinolin-1-one.

Molecular Properties

Compound Name3-amino-2-(1-phenylpropan-2-yl)isoquinolin-1-one
PubChem CID63011125
Molecular FormulaC18H18N2O
Molecular Weight278.36 g/mol
Exact Mass278.14
IUPAC Name3-amino-2-(1-phenylpropan-2-yl)isoquinolin-1-one
SMILESCC(Cc1ccccc1)n1c(N)cc2ccccc2c1=O
InChIInChI=1S/C18H18N2O/c1-13(11-14-7-3-2-4-8-14)20-17(19)12-15-9-5-6-10-16(15)18(20)21/h2-10,12-13H,11,19H2,1H3
InChIKeyRRZPQWVXJIRGKG-UHFFFAOYSA-N
XLogP3.39
TPSA48.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.36
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-amino-2-(1-phenylpropan-2-yl)isoquinolin-1-one?
The IUPAC name of 3-amino-2-(1-phenylpropan-2-yl)isoquinolin-1-one (CID 63011125) is 3-amino-2-(1-phenylpropan-2-yl)isoquinolin-1-one.
What is the SMILES notation for 3-amino-2-(1-phenylpropan-2-yl)isoquinolin-1-one?
The canonical SMILES for 3-amino-2-(1-phenylpropan-2-yl)isoquinolin-1-one is CC(Cc1ccccc1)n1c(N)cc2ccccc2c1=O.
What is the InChIKey of 3-amino-2-(1-phenylpropan-2-yl)isoquinolin-1-one?
The InChIKey is RRZPQWVXJIRGKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O/c1-13(11-14-7-3-2-4-8-14)20-17(19)12-15-9-5-6-10-16(15)18(20)21/h2-10,12-13H,11,19H2,1H3.
What are the key properties of 3-amino-2-(1-phenylpropan-2-yl)isoquinolin-1-one?
3-amino-2-(1-phenylpropan-2-yl)isoquinolin-1-one has a molecular weight of 278.36 g/mol, XLogP of 3.39, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-(1-phenylpropan-2-yl)isoquinolin-1-one is sourced from PubChem (CID 63011125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).