2-[[1-cyano-4-hydroxy-6-(2,4,6-trimethylphenoxy)isoquinoline-3-carbonyl]amino]acetic acid

C22H19N3O5 — CID 24780414

IUPAC2-[[1-cyano-4-hydroxy-6-(2,4,6-trimethylphenoxy)isoquinoline-3-carbonyl]amino]acetic acid
SMILESCc1cc(C)c(Oc2ccc3c(C#N)nc(C(=O)NCC(=O)O)c(O)c3c2)c(C)c1
InChIInChI=1S/C22H19N3O5/c1-11-6-12(2)21(13(3)7-11)30-14-4-5-15-16(8-14)20(28)19(25-17(15)9-23)22(29)24-10-18(26)27/h4-8,28H,10H2,1-3H3,(H,24,29)(H,26,27)
InChIKeyQZOCAEGKWMHFHD-UHFFFAOYSA-N
MW405.41 g/mol
LogP3.34
Rot. Bonds5

About 2-[[1-cyano-4-hydroxy-6-(2,4,6-trimethylphenoxy)isoquinoline-3-carbonyl]amino]acetic acid

2-[[1-cyano-4-hydroxy-6-(2,4,6-trimethylphenoxy)isoquinoline-3-carbonyl]amino]acetic acid (PubChem CID 24780414) has the molecular formula C22H19N3O5 and a molecular weight of 405.41 g/mol. Its IUPAC name is 2-[[1-cyano-4-hydroxy-6-(2,4,6-trimethylphenoxy)isoquinoline-3-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[1-cyano-4-hydroxy-6-(2,4,6-trimethylphenoxy)isoquinoline-3-carbonyl]amino]acetic acid
PubChem CID24780414
Molecular FormulaC22H19N3O5
Molecular Weight405.41 g/mol
Exact Mass405.13
IUPAC Name2-[[1-cyano-4-hydroxy-6-(2,4,6-trimethylphenoxy)isoquinoline-3-carbonyl]amino]acetic acid
SMILESCc1cc(C)c(Oc2ccc3c(C#N)nc(C(=O)NCC(=O)O)c(O)c3c2)c(C)c1
InChIInChI=1S/C22H19N3O5/c1-11-6-12(2)21(13(3)7-11)30-14-4-5-15-16(8-14)20(28)19(25-17(15)9-23)22(29)24-10-18(26)27/h4-8,28H,10H2,1-3H3,(H,24,29)(H,26,27)
InChIKeyQZOCAEGKWMHFHD-UHFFFAOYSA-N
XLogP3.34
TPSA132.54 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.41
LogP ≤ 53.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[[1-cyano-4-hydroxy-6-(2,4,6-trimethylphenoxy)isoquinoline-3-carbonyl]amino]acetic acid with MolForge

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Related Compounds

2-[(7-butoxy-1-cyano-4-hydroxyisoquinoline-3-carbonyl)amino]acetic acid
CID 24780838
1-cyano-7-(2,6-dimethylphenoxy)-4-hydroxyisoquinoline-3-carboxylic acid
CID 141180457
2-[[1-cyano-4-hydroxy-5-(4-methylphenoxy)isoquinoline-3-carbonyl]amino]acetic acid
CID 46185175
2-[(7-chloro-1-cyano-4-hydroxyisoquinoline-3-carbonyl)amino]acetic acid
CID 24780124
2-[[7-(4-cyanophenoxy)-4-hydroxy-1-methoxyisoquinoline-3-carbonyl]amino]acetic acid
CID 174353370
2-[[1-chloro-4-hydroxy-6-(4-methoxyphenoxy)isoquinoline-3-carbonyl]amino]acetic acid
CID 11429571
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
2-[[7-[4-(3,5-difluorobenzoyl)-2,6-dimethylphenoxy]-4-hydroxy-1-methoxyisoquinoline-3-carbonyl]amino]acetic acid
CID 174353454
2-[[7-(4-chlorophenoxy)-4-hydroxy-1-methylisoquinoline-3-carbonyl]amino]acetic acid
CID 11165097
1-cyano-4-hydroxy-7-(4-methoxyphenoxy)-N-methylisoquinoline-3-carboxamide
CID 122680875
2-[[1-chloro-4-hydroxy-7-(4-methoxyphenoxy)isoquinoline-3-carbonyl]amino]acetic acid
CID 11177126

Frequently Asked Questions

What is the IUPAC name of 2-[[1-cyano-4-hydroxy-6-(2,4,6-trimethylphenoxy)isoquinoline-3-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[1-cyano-4-hydroxy-6-(2,4,6-trimethylphenoxy)isoquinoline-3-carbonyl]amino]acetic acid (CID 24780414) is 2-[[1-cyano-4-hydroxy-6-(2,4,6-trimethylphenoxy)isoquinoline-3-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[1-cyano-4-hydroxy-6-(2,4,6-trimethylphenoxy)isoquinoline-3-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[1-cyano-4-hydroxy-6-(2,4,6-trimethylphenoxy)isoquinoline-3-carbonyl]amino]acetic acid is Cc1cc(C)c(Oc2ccc3c(C#N)nc(C(=O)NCC(=O)O)c(O)c3c2)c(C)c1.
What is the InChIKey of 2-[[1-cyano-4-hydroxy-6-(2,4,6-trimethylphenoxy)isoquinoline-3-carbonyl]amino]acetic acid?
The InChIKey is QZOCAEGKWMHFHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O5/c1-11-6-12(2)21(13(3)7-11)30-14-4-5-15-16(8-14)20(28)19(25-17(15)9-23)22(29)24-10-18(26)27/h4-8,28H,10H2,1-3H3,(H,24,29)(H,26,27).
What are the key properties of 2-[[1-cyano-4-hydroxy-6-(2,4,6-trimethylphenoxy)isoquinoline-3-carbonyl]amino]acetic acid?
2-[[1-cyano-4-hydroxy-6-(2,4,6-trimethylphenoxy)isoquinoline-3-carbonyl]amino]acetic acid has a molecular weight of 405.41 g/mol, XLogP of 3.34, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-cyano-4-hydroxy-6-(2,4,6-trimethylphenoxy)isoquinoline-3-carbonyl]amino]acetic acid is sourced from PubChem (CID 24780414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).