(2-aminophenyl)-(6,7-dimethoxyisoquinolin-1-yl)methanone

C18H16N2O3 — CID 624270

IUPAC(2-aminophenyl)-(6,7-dimethoxyisoquinolin-1-yl)methanone
SMILESCOc1cc2ccnc(C(=O)c3ccccc3N)c2cc1OC
InChIInChI=1S/C18H16N2O3/c1-22-15-9-11-7-8-20-17(13(11)10-16(15)23-2)18(21)12-5-3-4-6-14(12)19/h3-10H,19H2,1-2H3
InChIKeyLXAGKSTZYNDXEO-UHFFFAOYSA-N
MW308.34 g/mol
LogP3.07
Rot. Bonds4

About (2-aminophenyl)-(6,7-dimethoxyisoquinolin-1-yl)methanone

(2-aminophenyl)-(6,7-dimethoxyisoquinolin-1-yl)methanone (PubChem CID 624270) has the molecular formula C18H16N2O3 and a molecular weight of 308.34 g/mol. Its IUPAC name is (2-aminophenyl)-(6,7-dimethoxyisoquinolin-1-yl)methanone.

Molecular Properties

Compound Name(2-aminophenyl)-(6,7-dimethoxyisoquinolin-1-yl)methanone
PubChem CID624270
Molecular FormulaC18H16N2O3
Molecular Weight308.34 g/mol
Exact Mass308.12
IUPAC Name(2-aminophenyl)-(6,7-dimethoxyisoquinolin-1-yl)methanone
SMILESCOc1cc2ccnc(C(=O)c3ccccc3N)c2cc1OC
InChIInChI=1S/C18H16N2O3/c1-22-15-9-11-7-8-20-17(13(11)10-16(15)23-2)18(21)12-5-3-4-6-14(12)19/h3-10H,19H2,1-2H3
InChIKeyLXAGKSTZYNDXEO-UHFFFAOYSA-N
XLogP3.07
TPSA74.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

6,7-dimethoxyisoquinoline-1-carboxylic acid;hydrochloride
CID 166176614
2-(6,7-dimethoxyisoquinolin-1-yl)benzoic acid
CID 71518068
isoquinolin-1-yl-(3,4,5-trimethoxyphenyl)methanone
CID 102334723
6,7-dimethoxy-1-methylisoquinoline
CID 20725
1-(6,7-dimethoxynaphthalen-1-yl)ethanone
CID 54066039
(2-aminobenzoyl) 3,4-dimethoxybenzoate
CID 122177181
2-(6,7-dimethoxyisoquinolin-1-yl)propan-2-amine
CID 116995177
(6,7-dimethoxyisoquinolin-1-yl)hydrazine
CID 103840464
(3-amino-2-methoxyphenyl)-pyridin-2-ylmethanone
CID 118853196
isoquinolin-1-yl-(4-methoxyphenyl)methanone
CID 693112
2-[(6,7-dimethoxyisoquinolin-1-yl)-(1,3-dithiolan-2-ylidene)methyl]-N-hydroxy-4,5-dimethoxybenzeneamine oxide
CID 21141420
1-(6,7-dimethoxyisoquinolin-1-yl)-3-piperidin-4-ylpropan-1-one;hydrochloride
CID 24843580

Frequently Asked Questions

What is the IUPAC name of (2-aminophenyl)-(6,7-dimethoxyisoquinolin-1-yl)methanone?
The IUPAC name of (2-aminophenyl)-(6,7-dimethoxyisoquinolin-1-yl)methanone (CID 624270) is (2-aminophenyl)-(6,7-dimethoxyisoquinolin-1-yl)methanone.
What is the SMILES notation for (2-aminophenyl)-(6,7-dimethoxyisoquinolin-1-yl)methanone?
The canonical SMILES for (2-aminophenyl)-(6,7-dimethoxyisoquinolin-1-yl)methanone is COc1cc2ccnc(C(=O)c3ccccc3N)c2cc1OC.
What is the InChIKey of (2-aminophenyl)-(6,7-dimethoxyisoquinolin-1-yl)methanone?
The InChIKey is LXAGKSTZYNDXEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O3/c1-22-15-9-11-7-8-20-17(13(11)10-16(15)23-2)18(21)12-5-3-4-6-14(12)19/h3-10H,19H2,1-2H3.
What are the key properties of (2-aminophenyl)-(6,7-dimethoxyisoquinolin-1-yl)methanone?
(2-aminophenyl)-(6,7-dimethoxyisoquinolin-1-yl)methanone has a molecular weight of 308.34 g/mol, XLogP of 3.07, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-aminophenyl)-(6,7-dimethoxyisoquinolin-1-yl)methanone is sourced from PubChem (CID 624270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).