2-[(4-hydroxy-1-methyl-7-phenoxyisoquinoline-3-carbonyl)amino]acetic acid

C19H16N2O5 — CID 11256664

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IUPAC2-[(4-hydroxy-1-methyl-7-phenoxyisoquinoline-3-carbonyl)amino]acetic acid
SMILESCc1nc(C(=O)NCC(=O)O)c(O)c2ccc(Oc3ccccc3)cc12
InChIInChI=1S/C19H16N2O5/c1-11-15-9-13(26-12-5-3-2-4-6-12)7-8-14(15)18(24)17(21-11)19(25)20-10-16(22)23/h2-9,24H,10H2,1H3,(H,20,25)(H,22,23)
InChIKeyYOZBGTLTNGAVFU-UHFFFAOYSA-N
MW352.35 g/mol
LogP2.86
Rot. Bonds5

About 2-[(4-hydroxy-1-methyl-7-phenoxyisoquinoline-3-carbonyl)amino]acetic acid

2-[(4-hydroxy-1-methyl-7-phenoxyisoquinoline-3-carbonyl)amino]acetic acid (PubChem CID 11256664) has the molecular formula C19H16N2O5 and a molecular weight of 352.35 g/mol. Its IUPAC name is 2-[(4-hydroxy-1-methyl-7-phenoxyisoquinoline-3-carbonyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(4-hydroxy-1-methyl-7-phenoxyisoquinoline-3-carbonyl)amino]acetic acid
PubChem CID11256664
Molecular FormulaC19H16N2O5
Molecular Weight352.35 g/mol
Exact Mass352.11
IUPAC Name2-[(4-hydroxy-1-methyl-7-phenoxyisoquinoline-3-carbonyl)amino]acetic acid
SMILESCc1nc(C(=O)NCC(=O)O)c(O)c2ccc(Oc3ccccc3)cc12
InChIInChI=1S/C19H16N2O5/c1-11-15-9-13(26-12-5-3-2-4-6-12)7-8-14(15)18(24)17(21-11)19(25)20-10-16(22)23/h2-9,24H,10H2,1H3,(H,20,25)(H,22,23)
InChIKeyYOZBGTLTNGAVFU-UHFFFAOYSA-N
XLogP2.86
TPSA108.75 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.35
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[1-Methoxy-4-oxidanyl-7-[4-(phenylmethyl)phenoxy]isoquinolin-3-yl]carbonylamino]ethanoic acid
CID 163321762
2-[[1-Methoxy-4-oxidanyl-7-(4-phenoxyphenoxy)isoquinolin-3-yl]carbonylamino]ethanoic acid
CID 163321764
2-[[1-Methoxy-4-oxidanyl-7-(4-phenylphenoxy)isoquinolin-3-yl]carbonylamino]ethanoic acid
CID 163321765
2-[[7-[2,6-Dimethyl-4-(phenylcarbonyl)phenoxy]-1-methoxy-4-oxidanyl-isoquinolin-3-yl]carbonylamino]ethanoic acid
CID 163321766
2-[[7-[4-(3,5-Dimethylphenyl)carbonyl-2,6-dimethyl-phenoxy]-1-ethoxy-4-oxidanyl-isoquinolin-3-yl]carbonylamino]ethanoic acid
CID 163321767
2-[[7-[2,6-Dimethyl-4-(3-methylphenyl)carbonyl-phenoxy]-1-methoxy-4-oxidanyl-isoquinolin-3-yl]carbonylamino]ethanoic acid
CID 163321768
2-[[1-Ethoxy-7-[4-(3-fluoranyl-5-methoxy-phenyl)carbonyl-2,6-dimethyl-phenoxy]-4-oxidanyl-isoquinolin-3-yl]carbonylamino]ethanoic acid
CID 163321769
[(7-{4-[(3-Fluoro-5-methoxyphenyl)carbonyl]-2,6-dimethylphenoxy}-4-hydroxy-1-methoxyisoquinolin-3-yl)formamido]acetic acid
CID 163358788
3-{[1-Cyano-4-hydroxy-7-(naphthalen-2-yloxy)-isoquinoline-3-carbonyl]-amino}-2,2-dimethyl-propionic acid
CID 89813011
Glycine, N-[(1-chloro-4-hydroxy-7-phenoxy-3-isoquinolinyl)carbonyl]-
CID 11372202
Glycine, N-[(1-bromo-4-hydroxy-7-phenoxy-3-isoquinolinyl)carbonyl]-
CID 11384514
3-(1-Cyano-4-hydroxy-7-(4methoxyphenoxy)isoquinoline-3-carboxamido)-3-methylbutanoic acid
CID 89812866

Frequently Asked Questions

What is the IUPAC name of 2-[(4-hydroxy-1-methyl-7-phenoxyisoquinoline-3-carbonyl)amino]acetic acid?
The IUPAC name of 2-[(4-hydroxy-1-methyl-7-phenoxyisoquinoline-3-carbonyl)amino]acetic acid (CID 11256664) is 2-[(4-hydroxy-1-methyl-7-phenoxyisoquinoline-3-carbonyl)amino]acetic acid.
What is the SMILES notation for 2-[(4-hydroxy-1-methyl-7-phenoxyisoquinoline-3-carbonyl)amino]acetic acid?
The canonical SMILES for 2-[(4-hydroxy-1-methyl-7-phenoxyisoquinoline-3-carbonyl)amino]acetic acid is Cc1nc(C(=O)NCC(=O)O)c(O)c2ccc(Oc3ccccc3)cc12.
What is the InChIKey of 2-[(4-hydroxy-1-methyl-7-phenoxyisoquinoline-3-carbonyl)amino]acetic acid?
The InChIKey is YOZBGTLTNGAVFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O5/c1-11-15-9-13(26-12-5-3-2-4-6-12)7-8-14(15)18(24)17(21-11)19(25)20-10-16(22)23/h2-9,24H,10H2,1H3,(H,20,25)(H,22,23).
What are the key properties of 2-[(4-hydroxy-1-methyl-7-phenoxyisoquinoline-3-carbonyl)amino]acetic acid?
2-[(4-hydroxy-1-methyl-7-phenoxyisoquinoline-3-carbonyl)amino]acetic acid has a molecular weight of 352.35 g/mol, XLogP of 2.86, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-hydroxy-1-methyl-7-phenoxyisoquinoline-3-carbonyl)amino]acetic acid is sourced from PubChem (CID 11256664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).