2-[(1-cyclopropyl-4-hydroxy-6-phenoxyisoquinoline-3-carbonyl)amino]acetic acid

C21H18N2O5 — CID 156786200

IUPAC2-[(1-cyclopropyl-4-hydroxy-6-phenoxyisoquinoline-3-carbonyl)amino]acetic acid
SMILESO=C(O)CNC(=O)c1nc(C2CC2)c2ccc(Oc3ccccc3)cc2c1O
InChIInChI=1S/C21H18N2O5/c24-17(25)11-22-21(27)19-20(26)16-10-14(28-13-4-2-1-3-5-13)8-9-15(16)18(23-19)12-6-7-12/h1-5,8-10,12,26H,6-7,11H2,(H,22,27)(H,24,25)
InChIKeyHIBPQHSONZEUMZ-UHFFFAOYSA-N
MW378.38 g/mol
LogP3.42
Rot. Bonds6

About 2-[(1-cyclopropyl-4-hydroxy-6-phenoxyisoquinoline-3-carbonyl)amino]acetic acid

2-[(1-cyclopropyl-4-hydroxy-6-phenoxyisoquinoline-3-carbonyl)amino]acetic acid (PubChem CID 156786200) has the molecular formula C21H18N2O5 and a molecular weight of 378.38 g/mol. Its IUPAC name is 2-[(1-cyclopropyl-4-hydroxy-6-phenoxyisoquinoline-3-carbonyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(1-cyclopropyl-4-hydroxy-6-phenoxyisoquinoline-3-carbonyl)amino]acetic acid
PubChem CID156786200
Molecular FormulaC21H18N2O5
Molecular Weight378.38 g/mol
Exact Mass378.12
IUPAC Name2-[(1-cyclopropyl-4-hydroxy-6-phenoxyisoquinoline-3-carbonyl)amino]acetic acid
SMILESO=C(O)CNC(=O)c1nc(C2CC2)c2ccc(Oc3ccccc3)cc2c1O
InChIInChI=1S/C21H18N2O5/c24-17(25)11-22-21(27)19-20(26)16-10-14(28-13-4-2-1-3-5-13)8-9-15(16)18(23-19)12-6-7-12/h1-5,8-10,12,26H,6-7,11H2,(H,22,27)(H,24,25)
InChIKeyHIBPQHSONZEUMZ-UHFFFAOYSA-N
XLogP3.42
TPSA108.75 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.38
LogP ≤ 53.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-[(1-cyclopropyl-4-hydroxy-6-phenoxyisoquinoline-3-carbonyl)amino]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[4-hydroxy-7-phenoxy-1-(trifluoromethyl)isoquinoline-3-carbonyl]amino]acetic acid
CID 68784482
2-[[1-chloro-4-hydroxy-6-(4-methoxyphenoxy)isoquinoline-3-carbonyl]amino]acetic acid
CID 11429571
2-[[7-(4-chlorophenoxy)-4-hydroxy-1-methylisoquinoline-3-carbonyl]amino]acetic acid
CID 11165097
2-[[1-chloro-4-hydroxy-7-(4-methoxyphenoxy)isoquinoline-3-carbonyl]amino]acetic acid
CID 11177126
methyl 2-[(4-hydroxy-1-methyl-7-phenoxyisoquinoline-3-carbonyl)amino]ethaneperoxoate
CID 166010194
(2S)-2,6-diaminohexanoic acid;2-[(4-hydroxy-1-methyl-7-phenoxyisoquinoline-3-carbonyl)amino]acetic acid
CID 72948837
2-[[1-(3-fluorophenoxy)-4-hydroxyisoquinoline-3-carbonyl]amino]acetic acid
CID 11222006
butyl 6-(3-chlorophenoxy)-1-cyclopropyl-4-hydroxyisoquinoline-3-carboxylate
CID 156786187
2-[(4-methyl-7-phenoxyisoquinoline-3-carbonyl)amino]acetic acid
CID 70806926
2-[[6-[4-(4-fluorophenoxy)phenoxy]-4-hydroxyisoquinoline-3-carbonyl]amino]acetic acid
CID 57423251
2-[[7-(4-cyanophenoxy)-4-hydroxy-1-methoxyisoquinoline-3-carbonyl]amino]acetic acid
CID 174353370
2-[[4-hydroxy-7-methyl-2-(4-phenoxyphenyl)thieno[2,3-c]pyridine-5-carbonyl]amino]acetic acid
CID 11844978

Frequently Asked Questions

What is the IUPAC name of 2-[(1-cyclopropyl-4-hydroxy-6-phenoxyisoquinoline-3-carbonyl)amino]acetic acid?
The IUPAC name of 2-[(1-cyclopropyl-4-hydroxy-6-phenoxyisoquinoline-3-carbonyl)amino]acetic acid (CID 156786200) is 2-[(1-cyclopropyl-4-hydroxy-6-phenoxyisoquinoline-3-carbonyl)amino]acetic acid.
What is the SMILES notation for 2-[(1-cyclopropyl-4-hydroxy-6-phenoxyisoquinoline-3-carbonyl)amino]acetic acid?
The canonical SMILES for 2-[(1-cyclopropyl-4-hydroxy-6-phenoxyisoquinoline-3-carbonyl)amino]acetic acid is O=C(O)CNC(=O)c1nc(C2CC2)c2ccc(Oc3ccccc3)cc2c1O.
What is the InChIKey of 2-[(1-cyclopropyl-4-hydroxy-6-phenoxyisoquinoline-3-carbonyl)amino]acetic acid?
The InChIKey is HIBPQHSONZEUMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O5/c24-17(25)11-22-21(27)19-20(26)16-10-14(28-13-4-2-1-3-5-13)8-9-15(16)18(23-19)12-6-7-12/h1-5,8-10,12,26H,6-7,11H2,(H,22,27)(H,24,25).
What are the key properties of 2-[(1-cyclopropyl-4-hydroxy-6-phenoxyisoquinoline-3-carbonyl)amino]acetic acid?
2-[(1-cyclopropyl-4-hydroxy-6-phenoxyisoquinoline-3-carbonyl)amino]acetic acid has a molecular weight of 378.38 g/mol, XLogP of 3.42, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-cyclopropyl-4-hydroxy-6-phenoxyisoquinoline-3-carbonyl)amino]acetic acid is sourced from PubChem (CID 156786200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).