1-cyano-7-(2,6-dimethylphenoxy)-4-hydroxyisoquinoline-3-carboxylic acid

C19H14N2O4 — CID 141180457

IUPAC1-cyano-7-(2,6-dimethylphenoxy)-4-hydroxyisoquinoline-3-carboxylic acid
SMILESCc1cccc(C)c1Oc1ccc2c(O)c(C(=O)O)nc(C#N)c2c1
InChIInChI=1S/C19H14N2O4/c1-10-4-3-5-11(2)18(10)25-12-6-7-13-14(8-12)15(9-20)21-16(17(13)22)19(23)24/h3-8,22H,1-2H3,(H,23,24)
InChIKeyADZOEORZYHURBB-UHFFFAOYSA-N
MW334.33 g/mol
LogP3.92
Rot. Bonds3

About 1-cyano-7-(2,6-dimethylphenoxy)-4-hydroxyisoquinoline-3-carboxylic acid

1-cyano-7-(2,6-dimethylphenoxy)-4-hydroxyisoquinoline-3-carboxylic acid (PubChem CID 141180457) has the molecular formula C19H14N2O4 and a molecular weight of 334.33 g/mol. Its IUPAC name is 1-cyano-7-(2,6-dimethylphenoxy)-4-hydroxyisoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-cyano-7-(2,6-dimethylphenoxy)-4-hydroxyisoquinoline-3-carboxylic acid
PubChem CID141180457
Molecular FormulaC19H14N2O4
Molecular Weight334.33 g/mol
Exact Mass334.10
IUPAC Name1-cyano-7-(2,6-dimethylphenoxy)-4-hydroxyisoquinoline-3-carboxylic acid
SMILESCc1cccc(C)c1Oc1ccc2c(O)c(C(=O)O)nc(C#N)c2c1
InChIInChI=1S/C19H14N2O4/c1-10-4-3-5-11(2)18(10)25-12-6-7-13-14(8-12)15(9-20)21-16(17(13)22)19(23)24/h3-8,22H,1-2H3,(H,23,24)
InChIKeyADZOEORZYHURBB-UHFFFAOYSA-N
XLogP3.92
TPSA103.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.33
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-cyano-4-hydroxy-7-phenylmethoxyisoquinoline-3-carboxylic acid
CID 68751448
2-[(1-cyano-4-hydroxy-7-phenoxyisoquinoline-3-carbonyl)amino]propanoic acid
CID 67110085
2-[[1-cyano-4-hydroxy-6-(2,4,6-trimethylphenoxy)isoquinoline-3-carbonyl]amino]acetic acid
CID 24780414
3-[(1-cyano-4-hydroxy-7-phenoxyisoquinoline-3-carbonyl)amino]-3-(2-methylphenyl)propanoic acid
CID 78164009
(3S)-3-[(1-cyano-4-hydroxy-7-phenoxyisoquinoline-3-carbonyl)amino]-3-(2-methylphenyl)propanoic acid
CID 71735293
1-cyano-4-hydroxy-7-(4-methoxyphenoxy)-N-methylisoquinoline-3-carboxamide
CID 122680875
(3R)-3-[(1-cyano-4-hydroxy-7-phenoxyisoquinoline-3-carbonyl)amino]pentanoic acid
CID 71737377
2-amino-3-(1-cyano-4-hydroxy-6-methoxyisoquinolin-3-yl)-3-oxopropanoic acid
CID 68749024
1-cyano-4-hydroxy-6-methoxyisoquinoline-3-carboxamide
CID 141385106
2-[(7-butoxy-1-cyano-4-hydroxyisoquinoline-3-carbonyl)amino]acetic acid
CID 24780838
2-[4-[(1-cyano-4-hydroxy-7-phenoxyisoquinoline-3-carbonyl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyloxy]piperidin-4-yl]acetic acid
CID 122668638
(3S)-3-[(1-cyano-4-hydroxy-7-phenoxyisoquinoline-3-carbonyl)amino]-3-pyridin-3-ylpropanoic acid
CID 71735295

Frequently Asked Questions

What is the IUPAC name of 1-cyano-7-(2,6-dimethylphenoxy)-4-hydroxyisoquinoline-3-carboxylic acid?
The IUPAC name of 1-cyano-7-(2,6-dimethylphenoxy)-4-hydroxyisoquinoline-3-carboxylic acid (CID 141180457) is 1-cyano-7-(2,6-dimethylphenoxy)-4-hydroxyisoquinoline-3-carboxylic acid.
What is the SMILES notation for 1-cyano-7-(2,6-dimethylphenoxy)-4-hydroxyisoquinoline-3-carboxylic acid?
The canonical SMILES for 1-cyano-7-(2,6-dimethylphenoxy)-4-hydroxyisoquinoline-3-carboxylic acid is Cc1cccc(C)c1Oc1ccc2c(O)c(C(=O)O)nc(C#N)c2c1.
What is the InChIKey of 1-cyano-7-(2,6-dimethylphenoxy)-4-hydroxyisoquinoline-3-carboxylic acid?
The InChIKey is ADZOEORZYHURBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N2O4/c1-10-4-3-5-11(2)18(10)25-12-6-7-13-14(8-12)15(9-20)21-16(17(13)22)19(23)24/h3-8,22H,1-2H3,(H,23,24).
What are the key properties of 1-cyano-7-(2,6-dimethylphenoxy)-4-hydroxyisoquinoline-3-carboxylic acid?
1-cyano-7-(2,6-dimethylphenoxy)-4-hydroxyisoquinoline-3-carboxylic acid has a molecular weight of 334.33 g/mol, XLogP of 3.92, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-7-(2,6-dimethylphenoxy)-4-hydroxyisoquinoline-3-carboxylic acid is sourced from PubChem (CID 141180457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).