2-[(7-butoxy-1-cyano-4-hydroxyisoquinoline-3-carbonyl)amino]acetic acid

C17H17N3O5 — CID 24780838

IUPAC2-[(7-butoxy-1-cyano-4-hydroxyisoquinoline-3-carbonyl)amino]acetic acid
SMILESCCCCOc1ccc2c(O)c(C(=O)NCC(=O)O)nc(C#N)c2c1
InChIInChI=1S/C17H17N3O5/c1-2-3-6-25-10-4-5-11-12(7-10)13(8-18)20-15(16(11)23)17(24)19-9-14(21)22/h4-5,7,23H,2-3,6,9H2,1H3,(H,19,24)(H,21,22)
InChIKeyDKJSLSRAJRSGOE-UHFFFAOYSA-N
MW343.34 g/mol
LogP1.81
Rot. Bonds7

About 2-[(7-butoxy-1-cyano-4-hydroxyisoquinoline-3-carbonyl)amino]acetic acid

2-[(7-butoxy-1-cyano-4-hydroxyisoquinoline-3-carbonyl)amino]acetic acid (PubChem CID 24780838) has the molecular formula C17H17N3O5 and a molecular weight of 343.34 g/mol. Its IUPAC name is 2-[(7-butoxy-1-cyano-4-hydroxyisoquinoline-3-carbonyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(7-butoxy-1-cyano-4-hydroxyisoquinoline-3-carbonyl)amino]acetic acid
PubChem CID24780838
Molecular FormulaC17H17N3O5
Molecular Weight343.34 g/mol
Exact Mass343.12
IUPAC Name2-[(7-butoxy-1-cyano-4-hydroxyisoquinoline-3-carbonyl)amino]acetic acid
SMILESCCCCOc1ccc2c(O)c(C(=O)NCC(=O)O)nc(C#N)c2c1
InChIInChI=1S/C17H17N3O5/c1-2-3-6-25-10-4-5-11-12(7-10)13(8-18)20-15(16(11)23)17(24)19-9-14(21)22/h4-5,7,23H,2-3,6,9H2,1H3,(H,19,24)(H,21,22)
InChIKeyDKJSLSRAJRSGOE-UHFFFAOYSA-N
XLogP1.81
TPSA132.54 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.34
LogP ≤ 51.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[(7-butoxy-1-cyano-4-hydroxyisoquinoline-3-carbonyl)amino]acetic acid with MolForge

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Related Compounds

2-[[1-cyano-4-hydroxy-6-(2,4,6-trimethylphenoxy)isoquinoline-3-carbonyl]amino]acetic acid
CID 24780414
2-[[7-(4-cyanophenoxy)-4-hydroxy-1-methoxyisoquinoline-3-carbonyl]amino]acetic acid
CID 174353370
(3R)-3-[(1-cyano-4-hydroxy-7-phenoxyisoquinoline-3-carbonyl)amino]pentanoic acid
CID 71737377
1-cyano-4-hydroxy-7-phenylmethoxyisoquinoline-3-carboxylic acid
CID 68751448
2-[[1-cyano-4-hydroxy-5-(4-methylphenoxy)isoquinoline-3-carbonyl]amino]acetic acid
CID 46185175
2-[[1-chloro-4-hydroxy-7-(4-methoxyphenoxy)isoquinoline-3-carbonyl]amino]acetic acid
CID 11177126
2-[(1-cyano-4-hydroxy-7-phenoxyisoquinoline-3-carbonyl)amino]propanoic acid
CID 67110085
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-[(1-cyano-4-hydroxy-5-phenoxyisoquinoline-3-carbonyl)amino]acetic acid
CID 24765257
2-[(3-hydroxy-6-propoxyquinoline-2-carbonyl)amino]acetic acid
CID 19698626
2-[[1-chloro-4-hydroxy-6-(4-methoxyphenoxy)isoquinoline-3-carbonyl]amino]acetic acid
CID 11429571

Frequently Asked Questions

What is the IUPAC name of 2-[(7-butoxy-1-cyano-4-hydroxyisoquinoline-3-carbonyl)amino]acetic acid?
The IUPAC name of 2-[(7-butoxy-1-cyano-4-hydroxyisoquinoline-3-carbonyl)amino]acetic acid (CID 24780838) is 2-[(7-butoxy-1-cyano-4-hydroxyisoquinoline-3-carbonyl)amino]acetic acid.
What is the SMILES notation for 2-[(7-butoxy-1-cyano-4-hydroxyisoquinoline-3-carbonyl)amino]acetic acid?
The canonical SMILES for 2-[(7-butoxy-1-cyano-4-hydroxyisoquinoline-3-carbonyl)amino]acetic acid is CCCCOc1ccc2c(O)c(C(=O)NCC(=O)O)nc(C#N)c2c1.
What is the InChIKey of 2-[(7-butoxy-1-cyano-4-hydroxyisoquinoline-3-carbonyl)amino]acetic acid?
The InChIKey is DKJSLSRAJRSGOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O5/c1-2-3-6-25-10-4-5-11-12(7-10)13(8-18)20-15(16(11)23)17(24)19-9-14(21)22/h4-5,7,23H,2-3,6,9H2,1H3,(H,19,24)(H,21,22).
What are the key properties of 2-[(7-butoxy-1-cyano-4-hydroxyisoquinoline-3-carbonyl)amino]acetic acid?
2-[(7-butoxy-1-cyano-4-hydroxyisoquinoline-3-carbonyl)amino]acetic acid has a molecular weight of 343.34 g/mol, XLogP of 1.81, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7-butoxy-1-cyano-4-hydroxyisoquinoline-3-carbonyl)amino]acetic acid is sourced from PubChem (CID 24780838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).