3-(1-phenylpropan-2-ylamino)-2H-isoquinolin-1-one

C18H18N2O — CID 63011954

IUPAC3-(1-phenylpropan-2-ylamino)-2H-isoquinolin-1-one
SMILESCC(Cc1ccccc1)Nc1cc2ccccc2c(=O)[nH]1
InChIInChI=1S/C18H18N2O/c1-13(11-14-7-3-2-4-8-14)19-17-12-15-9-5-6-10-16(15)18(21)20-17/h2-10,12-13H,11H2,1H3,(H2,19,20,21)
InChIKeyDZWVQNZXPHWSQI-UHFFFAOYSA-N
MW278.36 g/mol
LogP3.57
Rot. Bonds4

About 3-(1-phenylpropan-2-ylamino)-2H-isoquinolin-1-one

3-(1-phenylpropan-2-ylamino)-2H-isoquinolin-1-one (PubChem CID 63011954) has the molecular formula C18H18N2O and a molecular weight of 278.36 g/mol. Its IUPAC name is 3-(1-phenylpropan-2-ylamino)-2H-isoquinolin-1-one.

Molecular Properties

Compound Name3-(1-phenylpropan-2-ylamino)-2H-isoquinolin-1-one
PubChem CID63011954
Molecular FormulaC18H18N2O
Molecular Weight278.36 g/mol
Exact Mass278.14
IUPAC Name3-(1-phenylpropan-2-ylamino)-2H-isoquinolin-1-one
SMILESCC(Cc1ccccc1)Nc1cc2ccccc2c(=O)[nH]1
InChIInChI=1S/C18H18N2O/c1-13(11-14-7-3-2-4-8-14)19-17-12-15-9-5-6-10-16(15)18(21)20-17/h2-10,12-13H,11H2,1H3,(H2,19,20,21)
InChIKeyDZWVQNZXPHWSQI-UHFFFAOYSA-N
XLogP3.57
TPSA44.89 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.36
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-(5-methylhexan-2-ylamino)-2H-isoquinolin-1-one
CID 63926719
5-[(1-oxo-2H-isoquinolin-3-yl)amino]hexanoic acid
CID 82846249
3-(2-methylpentan-3-ylamino)-2H-isoquinolin-1-one
CID 54954419
3-(3-ethylpentan-2-ylamino)-2H-isoquinolin-1-one
CID 55260767
3-[(1-methoxy-3-methylbutan-2-yl)amino]-2H-isoquinolin-1-one
CID 65047998
ethyl 2-[(1-oxo-2H-isoquinolin-3-yl)amino]propanoate
CID 61498925
3-(3-methylbutylamino)-2H-isoquinolin-1-one
CID 54939442
3-(propylamino)-2H-isoquinolin-1-one
CID 60922442
3-[2-(1-phenylethylamino)ethyl]-2H-isoquinolin-1-one
CID 10288223
3-[(4-methoxyphenyl)methylamino]-2H-isoquinolin-1-one
CID 16727391
3-methoxy-4-[(1-oxo-2H-isoquinolin-3-yl)amino]butanoic acid
CID 103153725
3-[(2-hydroxy-4-methylpentyl)amino]-2H-isoquinolin-1-one
CID 107153366

Frequently Asked Questions

What is the IUPAC name of 3-(1-phenylpropan-2-ylamino)-2H-isoquinolin-1-one?
The IUPAC name of 3-(1-phenylpropan-2-ylamino)-2H-isoquinolin-1-one (CID 63011954) is 3-(1-phenylpropan-2-ylamino)-2H-isoquinolin-1-one.
What is the SMILES notation for 3-(1-phenylpropan-2-ylamino)-2H-isoquinolin-1-one?
The canonical SMILES for 3-(1-phenylpropan-2-ylamino)-2H-isoquinolin-1-one is CC(Cc1ccccc1)Nc1cc2ccccc2c(=O)[nH]1.
What is the InChIKey of 3-(1-phenylpropan-2-ylamino)-2H-isoquinolin-1-one?
The InChIKey is DZWVQNZXPHWSQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O/c1-13(11-14-7-3-2-4-8-14)19-17-12-15-9-5-6-10-16(15)18(21)20-17/h2-10,12-13H,11H2,1H3,(H2,19,20,21).
What are the key properties of 3-(1-phenylpropan-2-ylamino)-2H-isoquinolin-1-one?
3-(1-phenylpropan-2-ylamino)-2H-isoquinolin-1-one has a molecular weight of 278.36 g/mol, XLogP of 3.57, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-phenylpropan-2-ylamino)-2H-isoquinolin-1-one is sourced from PubChem (CID 63011954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).