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

C19H16N2O4 — CID 70806926

IUPAC2-[(4-methyl-7-phenoxyisoquinoline-3-carbonyl)amino]acetic acid
SMILESCc1c(C(=O)NCC(=O)O)ncc2cc(Oc3ccccc3)ccc12
InChIInChI=1S/C19H16N2O4/c1-12-16-8-7-15(25-14-5-3-2-4-6-14)9-13(16)10-20-18(12)19(24)21-11-17(22)23/h2-10H,11H2,1H3,(H,21,24)(H,22,23)
InChIKeyNEVBNOROYLTGFQ-UHFFFAOYSA-N
MW336.35 g/mol
LogP3.15
Rot. Bonds5

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

2-[(4-methyl-7-phenoxyisoquinoline-3-carbonyl)amino]acetic acid (PubChem CID 70806926) has the molecular formula C19H16N2O4 and a molecular weight of 336.35 g/mol. Its IUPAC name is 2-[(4-methyl-7-phenoxyisoquinoline-3-carbonyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(4-methyl-7-phenoxyisoquinoline-3-carbonyl)amino]acetic acid
PubChem CID70806926
Molecular FormulaC19H16N2O4
Molecular Weight336.35 g/mol
Exact Mass336.11
IUPAC Name2-[(4-methyl-7-phenoxyisoquinoline-3-carbonyl)amino]acetic acid
SMILESCc1c(C(=O)NCC(=O)O)ncc2cc(Oc3ccccc3)ccc12
InChIInChI=1S/C19H16N2O4/c1-12-16-8-7-15(25-14-5-3-2-4-6-14)9-13(16)10-20-18(12)19(24)21-11-17(22)23/h2-10H,11H2,1H3,(H,21,24)(H,22,23)
InChIKeyNEVBNOROYLTGFQ-UHFFFAOYSA-N
XLogP3.15
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.35
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[(4-methyl-7-phenoxyisoquinoline-3-carbonyl)amino]acetic acid with MolForge

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Related Compounds

2-[[4-[hydroxy(methoxy)methyl]-7-phenoxyisoquinoline-3-carbonyl]amino]acetic acid
CID 68916509
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
bromo 4-hydroxy-7-phenoxyisoquinoline-3-carboxylate
CID 155163629
2-[[6-(3,4-difluorophenoxy)-4-hydroxyisoquinoline-3-carbonyl]amino]acetic acid;2-[[4-hydroxy-7-[4-(trifluoromethoxy)phenoxy]isoquinoline-3-carbonyl]amino]acetic acid
CID 69302825
2-[[7-[[2-(dimethylamino)-1,3-benzoxazol-5-yl]oxy]-4-hydroxyisoquinoline-3-carbonyl]amino]acetic acid
CID 68783485
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
(2R)-2-[[4-(hydroxymethoxymethyl)-7-phenoxyisoquinoline-3-carbonyl]amino]propanoic acid
CID 68838851
2-[[7-(4-chlorophenoxy)-4-hydroxy-1-methylisoquinoline-3-carbonyl]amino]acetic acid
CID 11165097

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methyl-7-phenoxyisoquinoline-3-carbonyl)amino]acetic acid?
The IUPAC name of 2-[(4-methyl-7-phenoxyisoquinoline-3-carbonyl)amino]acetic acid (CID 70806926) is 2-[(4-methyl-7-phenoxyisoquinoline-3-carbonyl)amino]acetic acid.
What is the SMILES notation for 2-[(4-methyl-7-phenoxyisoquinoline-3-carbonyl)amino]acetic acid?
The canonical SMILES for 2-[(4-methyl-7-phenoxyisoquinoline-3-carbonyl)amino]acetic acid is Cc1c(C(=O)NCC(=O)O)ncc2cc(Oc3ccccc3)ccc12.
What is the InChIKey of 2-[(4-methyl-7-phenoxyisoquinoline-3-carbonyl)amino]acetic acid?
The InChIKey is NEVBNOROYLTGFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O4/c1-12-16-8-7-15(25-14-5-3-2-4-6-14)9-13(16)10-20-18(12)19(24)21-11-17(22)23/h2-10H,11H2,1H3,(H,21,24)(H,22,23).
What are the key properties of 2-[(4-methyl-7-phenoxyisoquinoline-3-carbonyl)amino]acetic acid?
2-[(4-methyl-7-phenoxyisoquinoline-3-carbonyl)amino]acetic acid has a molecular weight of 336.35 g/mol, XLogP of 3.15, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methyl-7-phenoxyisoquinoline-3-carbonyl)amino]acetic acid is sourced from PubChem (CID 70806926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).