1-cyano-4-hydroxy-6-methoxyisoquinoline-3-carboxamide

C12H9N3O3 — CID 141385106

IUPAC1-cyano-4-hydroxy-6-methoxyisoquinoline-3-carboxamide
SMILESCOc1ccc2c(C#N)nc(C(N)=O)c(O)c2c1
InChIInChI=1S/C12H9N3O3/c1-18-6-2-3-7-8(4-6)11(16)10(12(14)17)15-9(7)5-13/h2-4,16H,1H3,(H2,14,17)
InChIKeyAHAHNEZDFSNABB-UHFFFAOYSA-N
MW243.22 g/mol
LogP0.92
Rot. Bonds2

About 1-cyano-4-hydroxy-6-methoxyisoquinoline-3-carboxamide

1-cyano-4-hydroxy-6-methoxyisoquinoline-3-carboxamide (PubChem CID 141385106) has the molecular formula C12H9N3O3 and a molecular weight of 243.22 g/mol. Its IUPAC name is 1-cyano-4-hydroxy-6-methoxyisoquinoline-3-carboxamide.

Molecular Properties

Compound Name1-cyano-4-hydroxy-6-methoxyisoquinoline-3-carboxamide
PubChem CID141385106
Molecular FormulaC12H9N3O3
Molecular Weight243.22 g/mol
Exact Mass243.06
IUPAC Name1-cyano-4-hydroxy-6-methoxyisoquinoline-3-carboxamide
SMILESCOc1ccc2c(C#N)nc(C(N)=O)c(O)c2c1
InChIInChI=1S/C12H9N3O3/c1-18-6-2-3-7-8(4-6)11(16)10(12(14)17)15-9(7)5-13/h2-4,16H,1H3,(H2,14,17)
InChIKeyAHAHNEZDFSNABB-UHFFFAOYSA-N
XLogP0.92
TPSA109.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.22
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-3-(1-cyano-4-hydroxy-6-methoxyisoquinolin-3-yl)-3-oxopropanoic acid
CID 68749024
1-cyano-4-hydroxy-7-(4-methoxyphenoxy)-N-methylisoquinoline-3-carboxamide
CID 122680875
1-cyano-7-(2,6-dimethylphenoxy)-4-hydroxyisoquinoline-3-carboxylic acid
CID 141180457
2-[[1-cyano-4-hydroxy-6-(2,4,6-trimethylphenoxy)isoquinoline-3-carbonyl]amino]acetic acid
CID 24780414
3-cyano-N-ethyl-6-methoxy-4-phenylisoquinoline-1-carboxamide
CID 68518194
1-cyano-4-hydroxy-7-phenylmethoxyisoquinoline-3-carboxylic acid
CID 68751448
1-cyano-4-hydroxy-5-phenoxyisoquinoline-3-carboxamide
CID 141186454
4-hydroxy-1-(3-methoxyphenoxy)isoquinoline-3-carboxamide
CID 69411086
4-hydroxy-1-(methoxymethyl)-7-phenoxyisoquinoline-3-carboxamide
CID 141104929
4-amino-7-methoxycinnoline-3-carboxamide
CID 13169389
2-[(7-butoxy-1-cyano-4-hydroxyisoquinoline-3-carbonyl)amino]acetic acid
CID 24780838
3-cyano-N-[2-(dimethylamino)-2-oxoethyl]-6-methoxy-4-phenylisoquinoline-1-carboxamide
CID 68520882

Frequently Asked Questions

What is the IUPAC name of 1-cyano-4-hydroxy-6-methoxyisoquinoline-3-carboxamide?
The IUPAC name of 1-cyano-4-hydroxy-6-methoxyisoquinoline-3-carboxamide (CID 141385106) is 1-cyano-4-hydroxy-6-methoxyisoquinoline-3-carboxamide.
What is the SMILES notation for 1-cyano-4-hydroxy-6-methoxyisoquinoline-3-carboxamide?
The canonical SMILES for 1-cyano-4-hydroxy-6-methoxyisoquinoline-3-carboxamide is COc1ccc2c(C#N)nc(C(N)=O)c(O)c2c1.
What is the InChIKey of 1-cyano-4-hydroxy-6-methoxyisoquinoline-3-carboxamide?
The InChIKey is AHAHNEZDFSNABB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3O3/c1-18-6-2-3-7-8(4-6)11(16)10(12(14)17)15-9(7)5-13/h2-4,16H,1H3,(H2,14,17).
What are the key properties of 1-cyano-4-hydroxy-6-methoxyisoquinoline-3-carboxamide?
1-cyano-4-hydroxy-6-methoxyisoquinoline-3-carboxamide has a molecular weight of 243.22 g/mol, XLogP of 0.92, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-4-hydroxy-6-methoxyisoquinoline-3-carboxamide is sourced from PubChem (CID 141385106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).