5-(dimethylamino)-3-(2-methylphenyl)-2H-isoquinolin-1-one

C18H18N2O — CID 138973369

IUPAC5-(dimethylamino)-3-(2-methylphenyl)-2H-isoquinolin-1-one
SMILESCc1ccccc1-c1cc2c(N(C)C)cccc2c(=O)[nH]1
InChIInChI=1S/C18H18N2O/c1-12-7-4-5-8-13(12)16-11-15-14(18(21)19-16)9-6-10-17(15)20(2)3/h4-11H,1-3H3,(H,19,21)
InChIKeyCBSTWKIQVBICNF-UHFFFAOYSA-N
MW278.35 g/mol
LogP3.57
Rot. Bonds2

About 5-(dimethylamino)-3-(2-methylphenyl)-2H-isoquinolin-1-one

5-(dimethylamino)-3-(2-methylphenyl)-2H-isoquinolin-1-one (PubChem CID 138973369) has the molecular formula C18H18N2O and a molecular weight of 278.35 g/mol. Its IUPAC name is 5-(dimethylamino)-3-(2-methylphenyl)-2H-isoquinolin-1-one.

Molecular Properties

Compound Name5-(dimethylamino)-3-(2-methylphenyl)-2H-isoquinolin-1-one
PubChem CID138973369
Molecular FormulaC18H18N2O
Molecular Weight278.35 g/mol
Exact Mass278.14
IUPAC Name5-(dimethylamino)-3-(2-methylphenyl)-2H-isoquinolin-1-one
SMILESCc1ccccc1-c1cc2c(N(C)C)cccc2c(=O)[nH]1
InChIInChI=1S/C18H18N2O/c1-12-7-4-5-8-13(12)16-11-15-14(18(21)19-16)9-6-10-17(15)20(2)3/h4-11H,1-3H3,(H,19,21)
InChIKeyCBSTWKIQVBICNF-UHFFFAOYSA-N
XLogP3.57
TPSA36.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2,7-bis(2-methylphenyl)-1,6-dihydropyrido[2,3-g]quinoline-4,9-dione
CID 139781798
5-methyl-3-thiophen-2-yl-2H-isoquinolin-1-one
CID 142730761
3,22-dimethyl-8,17-diazatetracyclo[16.4.0.02,7.010,15]docosa-1(22),2,4,6,10,12,14,18,20-nonaene-9,16-dione
CID 22971523
3-(3-methoxyphenyl)-5-methyl-2H-isoquinolin-1-one
CID 142740971
1-N,1-N,8-N,8-N,4-pentamethylnaphthalene-1,8-diamine
CID 15890494
4-amino-2-(2-methylphenyl)-1H-indol-7-ol
CID 82388778
N,N-dimethyl-4-(4-methyl-1H-benzimidazol-2-yl)naphthalen-1-amine
CID 70123038
2-(4-tert-butyl-2-methylphenyl)-8-methyl-1H-quinolin-4-one
CID 169256334
6-(dimethylamino)-2-(2,5-dimethylphenyl)benzo[de]isoquinoline-1,3-dione
CID 805605
3-methyl-2H-2-benzazepine-1,5-dione
CID 15271398
3-(aminomethyl)-5-methyl-2H-isoquinolin-1-one
CID 84618695
2,4-bis[4-(dimethylamino)anthracen-1-yl]cyclobutane-1,3-dione
CID 91429337

Frequently Asked Questions

What is the IUPAC name of 5-(dimethylamino)-3-(2-methylphenyl)-2H-isoquinolin-1-one?
The IUPAC name of 5-(dimethylamino)-3-(2-methylphenyl)-2H-isoquinolin-1-one (CID 138973369) is 5-(dimethylamino)-3-(2-methylphenyl)-2H-isoquinolin-1-one.
What is the SMILES notation for 5-(dimethylamino)-3-(2-methylphenyl)-2H-isoquinolin-1-one?
The canonical SMILES for 5-(dimethylamino)-3-(2-methylphenyl)-2H-isoquinolin-1-one is Cc1ccccc1-c1cc2c(N(C)C)cccc2c(=O)[nH]1.
What is the InChIKey of 5-(dimethylamino)-3-(2-methylphenyl)-2H-isoquinolin-1-one?
The InChIKey is CBSTWKIQVBICNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O/c1-12-7-4-5-8-13(12)16-11-15-14(18(21)19-16)9-6-10-17(15)20(2)3/h4-11H,1-3H3,(H,19,21).
What are the key properties of 5-(dimethylamino)-3-(2-methylphenyl)-2H-isoquinolin-1-one?
5-(dimethylamino)-3-(2-methylphenyl)-2H-isoquinolin-1-one has a molecular weight of 278.35 g/mol, XLogP of 3.57, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(dimethylamino)-3-(2-methylphenyl)-2H-isoquinolin-1-one is sourced from PubChem (CID 138973369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).