3-amino-2-[(3-methylphenyl)methyl]isoquinolin-1-one

C17H16N2O — CID 60902327

IUPAC3-amino-2-[(3-methylphenyl)methyl]isoquinolin-1-one
SMILESCc1cccc(Cn2c(N)cc3ccccc3c2=O)c1
InChIInChI=1S/C17H16N2O/c1-12-5-4-6-13(9-12)11-19-16(18)10-14-7-2-3-8-15(14)17(19)20/h2-10H,11,18H2,1H3
InChIKeyDNEXKKAZLJCZGF-UHFFFAOYSA-N
MW264.33 g/mol
LogP2.94
Rot. Bonds2

About 3-amino-2-[(3-methylphenyl)methyl]isoquinolin-1-one

3-amino-2-[(3-methylphenyl)methyl]isoquinolin-1-one (PubChem CID 60902327) has the molecular formula C17H16N2O and a molecular weight of 264.33 g/mol. Its IUPAC name is 3-amino-2-[(3-methylphenyl)methyl]isoquinolin-1-one.

Molecular Properties

Compound Name3-amino-2-[(3-methylphenyl)methyl]isoquinolin-1-one
PubChem CID60902327
Molecular FormulaC17H16N2O
Molecular Weight264.33 g/mol
Exact Mass264.13
IUPAC Name3-amino-2-[(3-methylphenyl)methyl]isoquinolin-1-one
SMILESCc1cccc(Cn2c(N)cc3ccccc3c2=O)c1
InChIInChI=1S/C17H16N2O/c1-12-5-4-6-13(9-12)11-19-16(18)10-14-7-2-3-8-15(14)17(19)20/h2-10H,11,18H2,1H3
InChIKeyDNEXKKAZLJCZGF-UHFFFAOYSA-N
XLogP2.94
TPSA48.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.33
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-amino-2-pentylisoquinolin-1-one
CID 43162648
methane;9-[(3-methylphenyl)methyl]carbazole
CID 159308792
3-amino-2-[2-(diethylamino)ethyl]isoquinolin-1-one
CID 43341001
3-amino-2-[(1-ethylcyclopropyl)methyl]isoquinolin-1-one
CID 114101614
4-hydroxy-1-[(3-methylphenyl)methyl]-1,8-naphthyridin-2-one
CID 82023973
1-benzyl-4-[(3-methylphenyl)methyl]pyrazine-2,3-dione
CID 22520187
3-amino-2-[(3-methylphenyl)methyl]-1H-pyrazol-5-one
CID 63274874
3-amino-2-(1-phenylpropan-2-yl)isoquinolin-1-one
CID 63011125
2-(3-amino-1-oxoisoquinolin-2-yl)ethyl carbamate
CID 83203935
3,6-dimethyl-5-[(3-methylphenyl)methyl]-[1,2]oxazolo[5,4-d]pyrimidin-4-one
CID 53008114
3-amino-2-[2-(trifluoromethylsulfanyl)ethyl]isoquinolin-1-one
CID 106432222
3-(3,4-dimethylphenyl)-1-[(3-methylphenyl)methyl]quinazoline-2,4-dione
CID 95922194

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-[(3-methylphenyl)methyl]isoquinolin-1-one?
The IUPAC name of 3-amino-2-[(3-methylphenyl)methyl]isoquinolin-1-one (CID 60902327) is 3-amino-2-[(3-methylphenyl)methyl]isoquinolin-1-one.
What is the SMILES notation for 3-amino-2-[(3-methylphenyl)methyl]isoquinolin-1-one?
The canonical SMILES for 3-amino-2-[(3-methylphenyl)methyl]isoquinolin-1-one is Cc1cccc(Cn2c(N)cc3ccccc3c2=O)c1.
What is the InChIKey of 3-amino-2-[(3-methylphenyl)methyl]isoquinolin-1-one?
The InChIKey is DNEXKKAZLJCZGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O/c1-12-5-4-6-13(9-12)11-19-16(18)10-14-7-2-3-8-15(14)17(19)20/h2-10H,11,18H2,1H3.
What are the key properties of 3-amino-2-[(3-methylphenyl)methyl]isoquinolin-1-one?
3-amino-2-[(3-methylphenyl)methyl]isoquinolin-1-one has a molecular weight of 264.33 g/mol, XLogP of 2.94, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-[(3-methylphenyl)methyl]isoquinolin-1-one is sourced from PubChem (CID 60902327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).