2-[[4-[hydroxy(methoxy)methyl]-7-phenoxyisoquinoline-3-carbonyl]amino]acetic acid

C20H18N2O6 — CID 68916509

IUPAC2-[[4-[hydroxy(methoxy)methyl]-7-phenoxyisoquinoline-3-carbonyl]amino]acetic acid
SMILESCOC(O)c1c(C(=O)NCC(=O)O)ncc2cc(Oc3ccccc3)ccc12
InChIInChI=1S/C20H18N2O6/c1-27-20(26)17-15-8-7-14(28-13-5-3-2-4-6-13)9-12(15)10-21-18(17)19(25)22-11-16(23)24/h2-10,20,26H,11H2,1H3,(H,22,25)(H,23,24)
InChIKeyUWIICSFRPDSEBQ-UHFFFAOYSA-N
MW382.37 g/mol
LogP2.48
Rot. Bonds7

About 2-[[4-[hydroxy(methoxy)methyl]-7-phenoxyisoquinoline-3-carbonyl]amino]acetic acid

2-[[4-[hydroxy(methoxy)methyl]-7-phenoxyisoquinoline-3-carbonyl]amino]acetic acid (PubChem CID 68916509) has the molecular formula C20H18N2O6 and a molecular weight of 382.37 g/mol. Its IUPAC name is 2-[[4-[hydroxy(methoxy)methyl]-7-phenoxyisoquinoline-3-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[4-[hydroxy(methoxy)methyl]-7-phenoxyisoquinoline-3-carbonyl]amino]acetic acid
PubChem CID68916509
Molecular FormulaC20H18N2O6
Molecular Weight382.37 g/mol
Exact Mass382.12
IUPAC Name2-[[4-[hydroxy(methoxy)methyl]-7-phenoxyisoquinoline-3-carbonyl]amino]acetic acid
SMILESCOC(O)c1c(C(=O)NCC(=O)O)ncc2cc(Oc3ccccc3)ccc12
InChIInChI=1S/C20H18N2O6/c1-27-20(26)17-15-8-7-14(28-13-5-3-2-4-6-13)9-12(15)10-21-18(17)19(25)22-11-16(23)24/h2-10,20,26H,11H2,1H3,(H,22,25)(H,23,24)
InChIKeyUWIICSFRPDSEBQ-UHFFFAOYSA-N
XLogP2.48
TPSA117.98 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.37
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 2-[[4-[hydroxy(methoxy)methyl]-7-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-[(S)-hydroxy(methoxy)methyl]-7-phenoxyisoquinoline-3-carbonyl]amino]propanoic acid
CID 69444395
2-[(4-methyl-7-phenoxyisoquinoline-3-carbonyl)amino]acetic acid
CID 70806926
2-[[4-hydroxy-7-(4-methoxy-3,5-dimethylphenoxy)isoquinoline-3-carbonyl]amino]acetic acid
CID 68784307
2-[(3-hydroxy-5-phenoxypyridine-2-carbonyl)amino]acetic acid
CID 134204800
2-[[7-(3-chloro-4-fluorophenoxy)-4-hydroxyisoquinoline-3-carbonyl]amino]acetic acid
CID 11269324
2-[[6-[4-(4-fluorophenoxy)phenoxy]-4-hydroxyisoquinoline-3-carbonyl]amino]acetic acid
CID 57423251
(2R)-2-[[4-(hydroxymethoxymethyl)-7-phenoxyisoquinoline-3-carbonyl]amino]propanoic acid
CID 68838851
2-[[7-[[2-(dimethylamino)-1,3-benzoxazol-5-yl]oxy]-4-hydroxyisoquinoline-3-carbonyl]amino]acetic acid
CID 68783485
2-[[1-chloro-4-hydroxy-7-(4-methoxyphenoxy)isoquinoline-3-carbonyl]amino]acetic acid
CID 11177126
2-[[1-chloro-4-hydroxy-6-(4-methoxyphenoxy)isoquinoline-3-carbonyl]amino]acetic acid
CID 11429571
2-[[4-hydroxy-7-phenoxy-1-(trifluoromethyl)isoquinoline-3-carbonyl]amino]acetic acid
CID 68784482
2-[(6-methoxyisoquinoline-1-carbonyl)amino]acetic acid
CID 82571597

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[hydroxy(methoxy)methyl]-7-phenoxyisoquinoline-3-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[4-[hydroxy(methoxy)methyl]-7-phenoxyisoquinoline-3-carbonyl]amino]acetic acid (CID 68916509) is 2-[[4-[hydroxy(methoxy)methyl]-7-phenoxyisoquinoline-3-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[4-[hydroxy(methoxy)methyl]-7-phenoxyisoquinoline-3-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[4-[hydroxy(methoxy)methyl]-7-phenoxyisoquinoline-3-carbonyl]amino]acetic acid is COC(O)c1c(C(=O)NCC(=O)O)ncc2cc(Oc3ccccc3)ccc12.
What is the InChIKey of 2-[[4-[hydroxy(methoxy)methyl]-7-phenoxyisoquinoline-3-carbonyl]amino]acetic acid?
The InChIKey is UWIICSFRPDSEBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O6/c1-27-20(26)17-15-8-7-14(28-13-5-3-2-4-6-13)9-12(15)10-21-18(17)19(25)22-11-16(23)24/h2-10,20,26H,11H2,1H3,(H,22,25)(H,23,24).
What are the key properties of 2-[[4-[hydroxy(methoxy)methyl]-7-phenoxyisoquinoline-3-carbonyl]amino]acetic acid?
2-[[4-[hydroxy(methoxy)methyl]-7-phenoxyisoquinoline-3-carbonyl]amino]acetic acid has a molecular weight of 382.37 g/mol, XLogP of 2.48, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[hydroxy(methoxy)methyl]-7-phenoxyisoquinoline-3-carbonyl]amino]acetic acid is sourced from PubChem (CID 68916509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).