2-[[7-(4-cyanophenoxy)-4-hydroxy-1-methoxyisoquinoline-3-carbonyl]amino]acetic acid

C20H15N3O6 — CID 174353370

IUPAC2-[[7-(4-cyanophenoxy)-4-hydroxy-1-methoxyisoquinoline-3-carbonyl]amino]acetic acid
SMILESCOc1nc(C(=O)NCC(=O)O)c(O)c2ccc(Oc3ccc(C#N)cc3)cc12
InChIInChI=1S/C20H15N3O6/c1-28-20-15-8-13(29-12-4-2-11(9-21)3-5-12)6-7-14(15)18(26)17(23-20)19(27)22-10-16(24)25/h2-8,26H,10H2,1H3,(H,22,27)(H,24,25)
InChIKeyJJIYBVFGAFKCOO-UHFFFAOYSA-N
MW393.36 g/mol
LogP2.43
Rot. Bonds6

About 2-[[7-(4-cyanophenoxy)-4-hydroxy-1-methoxyisoquinoline-3-carbonyl]amino]acetic acid

2-[[7-(4-cyanophenoxy)-4-hydroxy-1-methoxyisoquinoline-3-carbonyl]amino]acetic acid (PubChem CID 174353370) has the molecular formula C20H15N3O6 and a molecular weight of 393.36 g/mol. Its IUPAC name is 2-[[7-(4-cyanophenoxy)-4-hydroxy-1-methoxyisoquinoline-3-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[7-(4-cyanophenoxy)-4-hydroxy-1-methoxyisoquinoline-3-carbonyl]amino]acetic acid
PubChem CID174353370
Molecular FormulaC20H15N3O6
Molecular Weight393.36 g/mol
Exact Mass393.10
IUPAC Name2-[[7-(4-cyanophenoxy)-4-hydroxy-1-methoxyisoquinoline-3-carbonyl]amino]acetic acid
SMILESCOc1nc(C(=O)NCC(=O)O)c(O)c2ccc(Oc3ccc(C#N)cc3)cc12
InChIInChI=1S/C20H15N3O6/c1-28-20-15-8-13(29-12-4-2-11(9-21)3-5-12)6-7-14(15)18(26)17(23-20)19(27)22-10-16(24)25/h2-8,26H,10H2,1H3,(H,22,27)(H,24,25)
InChIKeyJJIYBVFGAFKCOO-UHFFFAOYSA-N
XLogP2.43
TPSA141.77 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.36
LogP ≤ 52.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[[7-(4-cyanophenoxy)-4-hydroxy-1-methoxyisoquinoline-3-carbonyl]amino]acetic acid with MolForge

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Related Compounds

2-[[1-chloro-4-hydroxy-7-(4-methoxyphenoxy)isoquinoline-3-carbonyl]amino]acetic acid
CID 11177126
2-[[1-chloro-4-hydroxy-6-(4-methoxyphenoxy)isoquinoline-3-carbonyl]amino]acetic acid
CID 11429571
2-[[7-[4-(3,5-difluorobenzoyl)-2,6-dimethylphenoxy]-4-hydroxy-1-methoxyisoquinoline-3-carbonyl]amino]acetic acid
CID 174353454
1-cyano-4-hydroxy-7-(4-methoxyphenoxy)-N-methylisoquinoline-3-carboxamide
CID 122680875
2-[[7-(4-chlorophenoxy)-4-hydroxy-1-methylisoquinoline-3-carbonyl]amino]acetic acid
CID 11165097
2-[(7-butoxy-1-cyano-4-hydroxyisoquinoline-3-carbonyl)amino]acetic acid
CID 24780838
2-[[1-cyano-4-hydroxy-6-(2,4,6-trimethylphenoxy)isoquinoline-3-carbonyl]amino]acetic acid
CID 24780414
2-[[4-hydroxy-7-phenoxy-1-(trifluoromethyl)isoquinoline-3-carbonyl]amino]acetic acid
CID 68784482
(3R)-3-[(1-cyano-4-hydroxy-7-phenoxyisoquinoline-3-carbonyl)amino]pentanoic acid
CID 71737377
2-[(7-chloro-1-cyano-4-hydroxyisoquinoline-3-carbonyl)amino]acetic acid
CID 24780124
2-[[4-hydroxy-7-(4-methoxy-3,5-dimethylphenoxy)isoquinoline-3-carbonyl]amino]acetic acid
CID 68784307
2-[(1-cyclopropyl-4-hydroxy-6-phenoxyisoquinoline-3-carbonyl)amino]acetic acid
CID 156786200

Frequently Asked Questions

What is the IUPAC name of 2-[[7-(4-cyanophenoxy)-4-hydroxy-1-methoxyisoquinoline-3-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[7-(4-cyanophenoxy)-4-hydroxy-1-methoxyisoquinoline-3-carbonyl]amino]acetic acid (CID 174353370) is 2-[[7-(4-cyanophenoxy)-4-hydroxy-1-methoxyisoquinoline-3-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[7-(4-cyanophenoxy)-4-hydroxy-1-methoxyisoquinoline-3-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[7-(4-cyanophenoxy)-4-hydroxy-1-methoxyisoquinoline-3-carbonyl]amino]acetic acid is COc1nc(C(=O)NCC(=O)O)c(O)c2ccc(Oc3ccc(C#N)cc3)cc12.
What is the InChIKey of 2-[[7-(4-cyanophenoxy)-4-hydroxy-1-methoxyisoquinoline-3-carbonyl]amino]acetic acid?
The InChIKey is JJIYBVFGAFKCOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N3O6/c1-28-20-15-8-13(29-12-4-2-11(9-21)3-5-12)6-7-14(15)18(26)17(23-20)19(27)22-10-16(24)25/h2-8,26H,10H2,1H3,(H,22,27)(H,24,25).
What are the key properties of 2-[[7-(4-cyanophenoxy)-4-hydroxy-1-methoxyisoquinoline-3-carbonyl]amino]acetic acid?
2-[[7-(4-cyanophenoxy)-4-hydroxy-1-methoxyisoquinoline-3-carbonyl]amino]acetic acid has a molecular weight of 393.36 g/mol, XLogP of 2.43, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[7-(4-cyanophenoxy)-4-hydroxy-1-methoxyisoquinoline-3-carbonyl]amino]acetic acid is sourced from PubChem (CID 174353370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).