5-amino-3-(4-methoxyphenyl)-2H-isoquinolin-1-one

C16H14N2O2 — CID 71769170

IUPAC5-amino-3-(4-methoxyphenyl)-2H-isoquinolin-1-one
SMILESCOc1ccc(-c2cc3c(N)cccc3c(=O)[nH]2)cc1
InChIInChI=1S/C16H14N2O2/c1-20-11-7-5-10(6-8-11)15-9-13-12(16(19)18-15)3-2-4-14(13)17/h2-9H,17H2,1H3,(H,18,19)
InChIKeyMMTKUKSRLAPBPM-UHFFFAOYSA-N
MW266.30 g/mol
LogP2.79
Rot. Bonds2

About 5-amino-3-(4-methoxyphenyl)-2H-isoquinolin-1-one

5-amino-3-(4-methoxyphenyl)-2H-isoquinolin-1-one (PubChem CID 71769170) has the molecular formula C16H14N2O2 and a molecular weight of 266.30 g/mol. Its IUPAC name is 5-amino-3-(4-methoxyphenyl)-2H-isoquinolin-1-one.

Molecular Properties

Compound Name5-amino-3-(4-methoxyphenyl)-2H-isoquinolin-1-one
PubChem CID71769170
Molecular FormulaC16H14N2O2
Molecular Weight266.30 g/mol
Exact Mass266.11
IUPAC Name5-amino-3-(4-methoxyphenyl)-2H-isoquinolin-1-one
SMILESCOc1ccc(-c2cc3c(N)cccc3c(=O)[nH]2)cc1
InChIInChI=1S/C16H14N2O2/c1-20-11-7-5-10(6-8-11)15-9-13-12(16(19)18-15)3-2-4-14(13)17/h2-9H,17H2,1H3,(H,18,19)
InChIKeyMMTKUKSRLAPBPM-UHFFFAOYSA-N
XLogP2.79
TPSA68.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-amino-3-(4-methoxyphenyl)-2H-isoquinolin-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-(4-methoxyphenyl)-2H-isoquinolin-1-one?
The IUPAC name of 5-amino-3-(4-methoxyphenyl)-2H-isoquinolin-1-one (CID 71769170) is 5-amino-3-(4-methoxyphenyl)-2H-isoquinolin-1-one.
What is the SMILES notation for 5-amino-3-(4-methoxyphenyl)-2H-isoquinolin-1-one?
The canonical SMILES for 5-amino-3-(4-methoxyphenyl)-2H-isoquinolin-1-one is COc1ccc(-c2cc3c(N)cccc3c(=O)[nH]2)cc1.
What is the InChIKey of 5-amino-3-(4-methoxyphenyl)-2H-isoquinolin-1-one?
The InChIKey is MMTKUKSRLAPBPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O2/c1-20-11-7-5-10(6-8-11)15-9-13-12(16(19)18-15)3-2-4-14(13)17/h2-9H,17H2,1H3,(H,18,19).
What are the key properties of 5-amino-3-(4-methoxyphenyl)-2H-isoquinolin-1-one?
5-amino-3-(4-methoxyphenyl)-2H-isoquinolin-1-one has a molecular weight of 266.30 g/mol, XLogP of 2.79, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-(4-methoxyphenyl)-2H-isoquinolin-1-one is sourced from PubChem (CID 71769170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).