2-[[1-chloro-4-hydroxy-6-(4-methoxyphenoxy)isoquinoline-3-carbonyl]amino]acetic acid

C19H15ClN2O6 — CID 11429571

IUPAC2-[[1-chloro-4-hydroxy-6-(4-methoxyphenoxy)isoquinoline-3-carbonyl]amino]acetic acid
SMILESCOc1ccc(Oc2ccc3c(Cl)nc(C(=O)NCC(=O)O)c(O)c3c2)cc1
InChIInChI=1S/C19H15ClN2O6/c1-27-10-2-4-11(5-3-10)28-12-6-7-13-14(8-12)17(25)16(22-18(13)20)19(26)21-9-15(23)24/h2-8,25H,9H2,1H3,(H,21,26)(H,23,24)
InChIKeyQBLGJCXZDGUPFS-UHFFFAOYSA-N
MW402.79 g/mol
LogP3.21
Rot. Bonds6

About 2-[[1-chloro-4-hydroxy-6-(4-methoxyphenoxy)isoquinoline-3-carbonyl]amino]acetic acid

2-[[1-chloro-4-hydroxy-6-(4-methoxyphenoxy)isoquinoline-3-carbonyl]amino]acetic acid (PubChem CID 11429571) has the molecular formula C19H15ClN2O6 and a molecular weight of 402.79 g/mol. Its IUPAC name is 2-[[1-chloro-4-hydroxy-6-(4-methoxyphenoxy)isoquinoline-3-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[1-chloro-4-hydroxy-6-(4-methoxyphenoxy)isoquinoline-3-carbonyl]amino]acetic acid
PubChem CID11429571
Molecular FormulaC19H15ClN2O6
Molecular Weight402.79 g/mol
Exact Mass402.06
IUPAC Name2-[[1-chloro-4-hydroxy-6-(4-methoxyphenoxy)isoquinoline-3-carbonyl]amino]acetic acid
SMILESCOc1ccc(Oc2ccc3c(Cl)nc(C(=O)NCC(=O)O)c(O)c3c2)cc1
InChIInChI=1S/C19H15ClN2O6/c1-27-10-2-4-11(5-3-10)28-12-6-7-13-14(8-12)17(25)16(22-18(13)20)19(26)21-9-15(23)24/h2-8,25H,9H2,1H3,(H,21,26)(H,23,24)
InChIKeyQBLGJCXZDGUPFS-UHFFFAOYSA-N
XLogP3.21
TPSA117.98 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.79
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 2-[[1-chloro-4-hydroxy-6-(4-methoxyphenoxy)isoquinoline-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-[[7-(4-chlorophenoxy)-4-hydroxy-1-methylisoquinoline-3-carbonyl]amino]acetic acid
CID 11165097
2-[[7-(4-cyanophenoxy)-4-hydroxy-1-methoxyisoquinoline-3-carbonyl]amino]acetic acid
CID 174353370
2-[[4-hydroxy-7-phenoxy-1-(trifluoromethyl)isoquinoline-3-carbonyl]amino]acetic acid
CID 68784482
2-[(1-cyclopropyl-4-hydroxy-6-phenoxyisoquinoline-3-carbonyl)amino]acetic acid
CID 156786200
2-[[4-hydroxy-7-(4-methoxy-3,5-dimethylphenoxy)isoquinoline-3-carbonyl]amino]acetic acid
CID 68784307
butyl 1-chloro-4-hydroxy-6-phenoxyisoquinoline-3-carboxylate
CID 86595469
2-[[1-chloro-4-hydroxy-7-(4-methoxyphenoxy)isoquinoline-3-carbonyl]amino]-3-[[7-(4-fluorophenoxy)-4-hydroxy-1-methylisoquinoline-3-carbonyl]amino]butanedioic acid
CID 87766775
2-[[6-[4-(4-fluorophenoxy)phenoxy]-4-hydroxyisoquinoline-3-carbonyl]amino]acetic acid
CID 57423251
[(2-hydroxyacetyl)amino] 1-chloro-4-hydroxy-6-methoxyisoquinoline-3-carboxylate
CID 56999690
2-[[1-cyano-4-hydroxy-6-(2,4,6-trimethylphenoxy)isoquinoline-3-carbonyl]amino]acetic acid
CID 24780414
methyl 2-[(4-hydroxy-1-methyl-7-phenoxyisoquinoline-3-carbonyl)amino]ethaneperoxoate
CID 166010194

Frequently Asked Questions

What is the IUPAC name of 2-[[1-chloro-4-hydroxy-6-(4-methoxyphenoxy)isoquinoline-3-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[1-chloro-4-hydroxy-6-(4-methoxyphenoxy)isoquinoline-3-carbonyl]amino]acetic acid (CID 11429571) is 2-[[1-chloro-4-hydroxy-6-(4-methoxyphenoxy)isoquinoline-3-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[1-chloro-4-hydroxy-6-(4-methoxyphenoxy)isoquinoline-3-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[1-chloro-4-hydroxy-6-(4-methoxyphenoxy)isoquinoline-3-carbonyl]amino]acetic acid is COc1ccc(Oc2ccc3c(Cl)nc(C(=O)NCC(=O)O)c(O)c3c2)cc1.
What is the InChIKey of 2-[[1-chloro-4-hydroxy-6-(4-methoxyphenoxy)isoquinoline-3-carbonyl]amino]acetic acid?
The InChIKey is QBLGJCXZDGUPFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClN2O6/c1-27-10-2-4-11(5-3-10)28-12-6-7-13-14(8-12)17(25)16(22-18(13)20)19(26)21-9-15(23)24/h2-8,25H,9H2,1H3,(H,21,26)(H,23,24).
What are the key properties of 2-[[1-chloro-4-hydroxy-6-(4-methoxyphenoxy)isoquinoline-3-carbonyl]amino]acetic acid?
2-[[1-chloro-4-hydroxy-6-(4-methoxyphenoxy)isoquinoline-3-carbonyl]amino]acetic acid has a molecular weight of 402.79 g/mol, XLogP of 3.21, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-chloro-4-hydroxy-6-(4-methoxyphenoxy)isoquinoline-3-carbonyl]amino]acetic acid is sourced from PubChem (CID 11429571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).