3-(4-aminophenyl)-7-(dimethylamino)-2H-isoquinolin-1-one

C17H17N3O — CID 134268735

IUPAC3-(4-aminophenyl)-7-(dimethylamino)-2H-isoquinolin-1-one
SMILESCN(C)c1ccc2cc(-c3ccc(N)cc3)[nH]c(=O)c2c1
InChIInChI=1S/C17H17N3O/c1-20(2)14-8-5-12-9-16(19-17(21)15(12)10-14)11-3-6-13(18)7-4-11/h3-10H,18H2,1-2H3,(H,19,21)
InChIKeyASGKBWSOTZCFBN-UHFFFAOYSA-N
MW279.34 g/mol
LogP2.84
Rot. Bonds2

About 3-(4-aminophenyl)-7-(dimethylamino)-2H-isoquinolin-1-one

3-(4-aminophenyl)-7-(dimethylamino)-2H-isoquinolin-1-one (PubChem CID 134268735) has the molecular formula C17H17N3O and a molecular weight of 279.34 g/mol. Its IUPAC name is 3-(4-aminophenyl)-7-(dimethylamino)-2H-isoquinolin-1-one.

Molecular Properties

Compound Name3-(4-aminophenyl)-7-(dimethylamino)-2H-isoquinolin-1-one
PubChem CID134268735
Molecular FormulaC17H17N3O
Molecular Weight279.34 g/mol
Exact Mass279.14
IUPAC Name3-(4-aminophenyl)-7-(dimethylamino)-2H-isoquinolin-1-one
SMILESCN(C)c1ccc2cc(-c3ccc(N)cc3)[nH]c(=O)c2c1
InChIInChI=1S/C17H17N3O/c1-20(2)14-8-5-12-9-16(19-17(21)15(12)10-14)11-3-6-13(18)7-4-11/h3-10H,18H2,1-2H3,(H,19,21)
InChIKeyASGKBWSOTZCFBN-UHFFFAOYSA-N
XLogP2.84
TPSA62.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

7-(dimethylamino)-3-[4-(dimethylamino)phenyl]-2H-isoquinolin-1-one
CID 122626734
7-(dimethylamino)-3-[4-(trifluoromethoxy)phenyl]-2H-isoquinolin-1-one
CID 143087063
7-(dimethylamino)-3-thiophen-2-yl-2H-isoquinolin-1-one
CID 143087059
7-[methyl-[(2S,3R)-2,3,4-trihydroxybutyl]amino]-3-phenyl-2H-isoquinolin-1-one
CID 58941649
7-(dimethylamino)-3-(3-morpholin-4-ylphenyl)-2H-isoquinolin-1-one
CID 143087038
4-N-[4-[5-[4-(4-amino-N-methylanilino)phenyl]-1H-pyrrol-2-yl]phenyl]-4-N-methylbenzene-1,4-diamine
CID 142315294
3,7-bis[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-2,6-dihydro-2,6-naphthyridine-1,5-dione
CID 126694462
N-methyl-1-oxo-3-phenyl-2H-isoquinoline-7-carboxamide
CID 67768528
3-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-7-[4-(N-(4-methoxyphenyl)-4-methylanilino)phenyl]-2,6-dihydro-2,6-naphthyridine-1,5-dione
CID 126682549
[2-(4-aminophenyl)-1H-indol-6-yl]-methyl-oxoazanium
CID 91423527
6-(4-aminophenyl)-1H-pyrimidine-2,4-dione
CID 20980738
6-(dimethylamino)-2H-isoquinolin-1-one
CID 57424142

Frequently Asked Questions

What is the IUPAC name of 3-(4-aminophenyl)-7-(dimethylamino)-2H-isoquinolin-1-one?
The IUPAC name of 3-(4-aminophenyl)-7-(dimethylamino)-2H-isoquinolin-1-one (CID 134268735) is 3-(4-aminophenyl)-7-(dimethylamino)-2H-isoquinolin-1-one.
What is the SMILES notation for 3-(4-aminophenyl)-7-(dimethylamino)-2H-isoquinolin-1-one?
The canonical SMILES for 3-(4-aminophenyl)-7-(dimethylamino)-2H-isoquinolin-1-one is CN(C)c1ccc2cc(-c3ccc(N)cc3)[nH]c(=O)c2c1.
What is the InChIKey of 3-(4-aminophenyl)-7-(dimethylamino)-2H-isoquinolin-1-one?
The InChIKey is ASGKBWSOTZCFBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O/c1-20(2)14-8-5-12-9-16(19-17(21)15(12)10-14)11-3-6-13(18)7-4-11/h3-10H,18H2,1-2H3,(H,19,21).
What are the key properties of 3-(4-aminophenyl)-7-(dimethylamino)-2H-isoquinolin-1-one?
3-(4-aminophenyl)-7-(dimethylamino)-2H-isoquinolin-1-one has a molecular weight of 279.34 g/mol, XLogP of 2.84, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-aminophenyl)-7-(dimethylamino)-2H-isoquinolin-1-one is sourced from PubChem (CID 134268735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).