[(2-hydroxyacetyl)amino] 1-chloro-4-hydroxy-6-methoxyisoquinoline-3-carboxylate

C13H11ClN2O6 — CID 56999690

IUPAC[(2-hydroxyacetyl)amino] 1-chloro-4-hydroxy-6-methoxyisoquinoline-3-carboxylate
SMILESCOc1ccc2c(Cl)nc(C(=O)ONC(=O)CO)c(O)c2c1
InChIInChI=1S/C13H11ClN2O6/c1-21-6-2-3-7-8(4-6)11(19)10(15-12(7)14)13(20)22-16-9(18)5-17/h2-4,17,19H,5H2,1H3,(H,16,18)
InChIKeyFZNPPEPBXAFZOL-UHFFFAOYSA-N
MW326.69 g/mol
LogP0.78
Rot. Bonds3

About [(2-hydroxyacetyl)amino] 1-chloro-4-hydroxy-6-methoxyisoquinoline-3-carboxylate

[(2-hydroxyacetyl)amino] 1-chloro-4-hydroxy-6-methoxyisoquinoline-3-carboxylate (PubChem CID 56999690) has the molecular formula C13H11ClN2O6 and a molecular weight of 326.69 g/mol. Its IUPAC name is [(2-hydroxyacetyl)amino] 1-chloro-4-hydroxy-6-methoxyisoquinoline-3-carboxylate.

Molecular Properties

Compound Name[(2-hydroxyacetyl)amino] 1-chloro-4-hydroxy-6-methoxyisoquinoline-3-carboxylate
PubChem CID56999690
Molecular FormulaC13H11ClN2O6
Molecular Weight326.69 g/mol
Exact Mass326.03
IUPAC Name[(2-hydroxyacetyl)amino] 1-chloro-4-hydroxy-6-methoxyisoquinoline-3-carboxylate
SMILESCOc1ccc2c(Cl)nc(C(=O)ONC(=O)CO)c(O)c2c1
InChIInChI=1S/C13H11ClN2O6/c1-21-6-2-3-7-8(4-6)11(19)10(15-12(7)14)13(20)22-16-9(18)5-17/h2-4,17,19H,5H2,1H3,(H,16,18)
InChIKeyFZNPPEPBXAFZOL-UHFFFAOYSA-N
XLogP0.78
TPSA117.98 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.69
LogP ≤ 50.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[[1-chloro-4-hydroxy-6-(4-methoxyphenoxy)isoquinoline-3-carbonyl]amino]acetic acid
CID 11429571
2-[[1-chloro-4-hydroxy-7-(4-methoxyphenoxy)isoquinoline-3-carbonyl]amino]acetic acid
CID 11177126
butyl 1-chloro-4-hydroxy-6-phenoxyisoquinoline-3-carboxylate
CID 86595469
butyl 1-chloro-6-(4-fluorophenoxy)-4-hydroxyisoquinoline-3-carboxylate
CID 87120268
butyl 1-chloro-4-hydroxy-7-propoxyisoquinoline-3-carboxylate
CID 174422912
methyl (2S)-2-[(1-chloro-4-hydroxy-6-phenylmethoxyisoquinoline-3-carbonyl)amino]propanoate
CID 87120228
butyl 1-chloro-7-(4-fluorophenoxy)-4-hydroxyisoquinoline-3-carboxylate
CID 87120318
(2R)-2-[(1-chloro-4-hydroxy-6-propan-2-yloxyisoquinoline-3-carbonyl)amino]-3-methylbutanoic acid
CID 87120171
1-cyano-4-hydroxy-6-methoxyisoquinoline-3-carboxamide
CID 141385106
butyl 7-bromo-1-chloro-4-hydroxyisoquinoline-3-carboxylate
CID 86014573
1-chloro-3,4-difluoro-6-methoxyisoquinoline
CID 174525787
N-[(2R)-6-aminohexan-2-yl]-1-chloro-4-hydroxy-7-propan-2-yloxyisoquinoline-3-carboxamide
CID 123197852

Frequently Asked Questions

What is the IUPAC name of [(2-hydroxyacetyl)amino] 1-chloro-4-hydroxy-6-methoxyisoquinoline-3-carboxylate?
The IUPAC name of [(2-hydroxyacetyl)amino] 1-chloro-4-hydroxy-6-methoxyisoquinoline-3-carboxylate (CID 56999690) is [(2-hydroxyacetyl)amino] 1-chloro-4-hydroxy-6-methoxyisoquinoline-3-carboxylate.
What is the SMILES notation for [(2-hydroxyacetyl)amino] 1-chloro-4-hydroxy-6-methoxyisoquinoline-3-carboxylate?
The canonical SMILES for [(2-hydroxyacetyl)amino] 1-chloro-4-hydroxy-6-methoxyisoquinoline-3-carboxylate is COc1ccc2c(Cl)nc(C(=O)ONC(=O)CO)c(O)c2c1.
What is the InChIKey of [(2-hydroxyacetyl)amino] 1-chloro-4-hydroxy-6-methoxyisoquinoline-3-carboxylate?
The InChIKey is FZNPPEPBXAFZOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN2O6/c1-21-6-2-3-7-8(4-6)11(19)10(15-12(7)14)13(20)22-16-9(18)5-17/h2-4,17,19H,5H2,1H3,(H,16,18).
What are the key properties of [(2-hydroxyacetyl)amino] 1-chloro-4-hydroxy-6-methoxyisoquinoline-3-carboxylate?
[(2-hydroxyacetyl)amino] 1-chloro-4-hydroxy-6-methoxyisoquinoline-3-carboxylate has a molecular weight of 326.69 g/mol, XLogP of 0.78, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2-hydroxyacetyl)amino] 1-chloro-4-hydroxy-6-methoxyisoquinoline-3-carboxylate is sourced from PubChem (CID 56999690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).