1-cyano-4-hydroxy-7-(4-methoxyphenoxy)-N-methylisoquinoline-3-carboxamide

C19H15N3O4 — CID 122680875

IUPAC1-cyano-4-hydroxy-7-(4-methoxyphenoxy)-N-methylisoquinoline-3-carboxamide
SMILESCNC(=O)c1nc(C#N)c2cc(Oc3ccc(OC)cc3)ccc2c1O
InChIInChI=1S/C19H15N3O4/c1-21-19(24)17-18(23)14-8-7-13(9-15(14)16(10-20)22-17)26-12-5-3-11(25-2)4-6-12/h3-9,23H,1-2H3,(H,21,24)
InChIKeyTVSWTJXHAYOWSG-UHFFFAOYSA-N
MW349.35 g/mol
LogP2.97
Rot. Bonds4

About 1-cyano-4-hydroxy-7-(4-methoxyphenoxy)-N-methylisoquinoline-3-carboxamide

1-cyano-4-hydroxy-7-(4-methoxyphenoxy)-N-methylisoquinoline-3-carboxamide (PubChem CID 122680875) has the molecular formula C19H15N3O4 and a molecular weight of 349.35 g/mol. Its IUPAC name is 1-cyano-4-hydroxy-7-(4-methoxyphenoxy)-N-methylisoquinoline-3-carboxamide.

Molecular Properties

Compound Name1-cyano-4-hydroxy-7-(4-methoxyphenoxy)-N-methylisoquinoline-3-carboxamide
PubChem CID122680875
Molecular FormulaC19H15N3O4
Molecular Weight349.35 g/mol
Exact Mass349.11
IUPAC Name1-cyano-4-hydroxy-7-(4-methoxyphenoxy)-N-methylisoquinoline-3-carboxamide
SMILESCNC(=O)c1nc(C#N)c2cc(Oc3ccc(OC)cc3)ccc2c1O
InChIInChI=1S/C19H15N3O4/c1-21-19(24)17-18(23)14-8-7-13(9-15(14)16(10-20)22-17)26-12-5-3-11(25-2)4-6-12/h3-9,23H,1-2H3,(H,21,24)
InChIKeyTVSWTJXHAYOWSG-UHFFFAOYSA-N
XLogP2.97
TPSA104.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.35
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(1-cyano-4-hydroxy-7-phenoxyisoquinoline-3-carbonyl)amino]propanoic acid
CID 67110085
1-cyano-4-hydroxy-6-methoxyisoquinoline-3-carboxamide
CID 141385106
(3R)-3-[(1-cyano-4-hydroxy-7-phenoxyisoquinoline-3-carbonyl)amino]pentanoic acid
CID 71737377
2-[[7-(4-cyanophenoxy)-4-hydroxy-1-methoxyisoquinoline-3-carbonyl]amino]acetic acid
CID 174353370
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-7-(2,6-dimethylphenoxy)-4-hydroxyisoquinoline-3-carboxylic acid
CID 141180457
(3S)-3-[(1-cyano-4-hydroxy-7-phenoxyisoquinoline-3-carbonyl)amino]-3-pyridin-3-ylpropanoic acid
CID 71735295
2-[(7-butoxy-1-cyano-4-hydroxyisoquinoline-3-carbonyl)amino]acetic acid
CID 24780838
2-amino-3-(1-cyano-4-hydroxy-6-methoxyisoquinolin-3-yl)-3-oxopropanoic acid
CID 68749024
2-[[1-chloro-4-hydroxy-7-(4-methoxyphenoxy)isoquinoline-3-carbonyl]amino]acetic acid
CID 11177126
2-[[1-cyano-4-hydroxy-6-(2,4,6-trimethylphenoxy)isoquinoline-3-carbonyl]amino]acetic acid
CID 24780414

Frequently Asked Questions

What is the IUPAC name of 1-cyano-4-hydroxy-7-(4-methoxyphenoxy)-N-methylisoquinoline-3-carboxamide?
The IUPAC name of 1-cyano-4-hydroxy-7-(4-methoxyphenoxy)-N-methylisoquinoline-3-carboxamide (CID 122680875) is 1-cyano-4-hydroxy-7-(4-methoxyphenoxy)-N-methylisoquinoline-3-carboxamide.
What is the SMILES notation for 1-cyano-4-hydroxy-7-(4-methoxyphenoxy)-N-methylisoquinoline-3-carboxamide?
The canonical SMILES for 1-cyano-4-hydroxy-7-(4-methoxyphenoxy)-N-methylisoquinoline-3-carboxamide is CNC(=O)c1nc(C#N)c2cc(Oc3ccc(OC)cc3)ccc2c1O.
What is the InChIKey of 1-cyano-4-hydroxy-7-(4-methoxyphenoxy)-N-methylisoquinoline-3-carboxamide?
The InChIKey is TVSWTJXHAYOWSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3O4/c1-21-19(24)17-18(23)14-8-7-13(9-15(14)16(10-20)22-17)26-12-5-3-11(25-2)4-6-12/h3-9,23H,1-2H3,(H,21,24).
What are the key properties of 1-cyano-4-hydroxy-7-(4-methoxyphenoxy)-N-methylisoquinoline-3-carboxamide?
1-cyano-4-hydroxy-7-(4-methoxyphenoxy)-N-methylisoquinoline-3-carboxamide has a molecular weight of 349.35 g/mol, XLogP of 2.97, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-4-hydroxy-7-(4-methoxyphenoxy)-N-methylisoquinoline-3-carboxamide is sourced from PubChem (CID 122680875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).