(2-amino-5-methoxyphenyl)-isoquinolin-8-ylmethanone

C17H14N2O2 — CID 103133497

IUPAC(2-amino-5-methoxyphenyl)-isoquinolin-8-ylmethanone
SMILESCOc1ccc(N)c(C(=O)c2cccc3ccncc23)c1
InChIInChI=1S/C17H14N2O2/c1-21-12-5-6-16(18)14(9-12)17(20)13-4-2-3-11-7-8-19-10-15(11)13/h2-10H,18H2,1H3
InChIKeyLBKNTCBRKXLFRU-UHFFFAOYSA-N
MW278.31 g/mol
LogP3.06
Rot. Bonds3

About (2-amino-5-methoxyphenyl)-isoquinolin-8-ylmethanone

(2-amino-5-methoxyphenyl)-isoquinolin-8-ylmethanone (PubChem CID 103133497) has the molecular formula C17H14N2O2 and a molecular weight of 278.31 g/mol. Its IUPAC name is (2-amino-5-methoxyphenyl)-isoquinolin-8-ylmethanone.

Molecular Properties

Compound Name(2-amino-5-methoxyphenyl)-isoquinolin-8-ylmethanone
PubChem CID103133497
Molecular FormulaC17H14N2O2
Molecular Weight278.31 g/mol
Exact Mass278.11
IUPAC Name(2-amino-5-methoxyphenyl)-isoquinolin-8-ylmethanone
SMILESCOc1ccc(N)c(C(=O)c2cccc3ccncc23)c1
InChIInChI=1S/C17H14N2O2/c1-21-12-5-6-16(18)14(9-12)17(20)13-4-2-3-11-7-8-19-10-15(11)13/h2-10H,18H2,1H3
InChIKeyLBKNTCBRKXLFRU-UHFFFAOYSA-N
XLogP3.06
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

(2-amino-3-methoxyphenyl)-isoquinolin-8-ylmethanone
CID 107469085
(3-ethyl-4-pyridinyl)-isoquinolin-8-ylmethanone
CID 103143365
(2-fluoro-6-methoxyphenyl)-isoquinolin-8-ylmethanone
CID 103134021
(2,5-dimethoxyphenyl)-naphthalen-1-ylmethanone
CID 146006285
(5-bromo-2-chlorophenyl)-isoquinolin-8-ylmethanone
CID 103133962
(2-bromo-4-chlorophenyl)-isoquinolin-8-ylmethanone
CID 107996871
(5-bromo-2-fluorophenyl)-isoquinolin-8-ylmethanone
CID 103134060
isoquinolin-8-yl(pyrimidin-4-yl)methanone
CID 103143293
(2-amino-5-methoxyphenyl)-pyridin-2-ylmethanone
CID 105485471
[4-(aminomethyl)phenyl]-isoquinolin-8-ylmethanone
CID 103132930
(2-amino-5-methoxyphenyl)-(2-methylthiophen-3-yl)methanone
CID 102839622
(2-amino-5-methoxyphenyl)-(1-methylpyrazol-4-yl)methanone
CID 116602543

Frequently Asked Questions

What is the IUPAC name of (2-amino-5-methoxyphenyl)-isoquinolin-8-ylmethanone?
The IUPAC name of (2-amino-5-methoxyphenyl)-isoquinolin-8-ylmethanone (CID 103133497) is (2-amino-5-methoxyphenyl)-isoquinolin-8-ylmethanone.
What is the SMILES notation for (2-amino-5-methoxyphenyl)-isoquinolin-8-ylmethanone?
The canonical SMILES for (2-amino-5-methoxyphenyl)-isoquinolin-8-ylmethanone is COc1ccc(N)c(C(=O)c2cccc3ccncc23)c1.
What is the InChIKey of (2-amino-5-methoxyphenyl)-isoquinolin-8-ylmethanone?
The InChIKey is LBKNTCBRKXLFRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O2/c1-21-12-5-6-16(18)14(9-12)17(20)13-4-2-3-11-7-8-19-10-15(11)13/h2-10H,18H2,1H3.
What are the key properties of (2-amino-5-methoxyphenyl)-isoquinolin-8-ylmethanone?
(2-amino-5-methoxyphenyl)-isoquinolin-8-ylmethanone has a molecular weight of 278.31 g/mol, XLogP of 3.06, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-5-methoxyphenyl)-isoquinolin-8-ylmethanone is sourced from PubChem (CID 103133497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).