2-[[7-(4-chlorophenoxy)-4-hydroxy-1-methylisoquinoline-3-carbonyl]amino]acetic acid

C19H15ClN2O5 — CID 11165097

IUPAC2-[[7-(4-chlorophenoxy)-4-hydroxy-1-methylisoquinoline-3-carbonyl]amino]acetic acid
SMILESCc1nc(C(=O)NCC(=O)O)c(O)c2ccc(Oc3ccc(Cl)cc3)cc12
InChIInChI=1S/C19H15ClN2O5/c1-10-15-8-13(27-12-4-2-11(20)3-5-12)6-7-14(15)18(25)17(22-10)19(26)21-9-16(23)24/h2-8,25H,9H2,1H3,(H,21,26)(H,23,24)
InChIKeyGNITUPICGGJLFJ-UHFFFAOYSA-N
MW386.79 g/mol
LogP3.51
Rot. Bonds5

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

2-[[7-(4-chlorophenoxy)-4-hydroxy-1-methylisoquinoline-3-carbonyl]amino]acetic acid (PubChem CID 11165097) has the molecular formula C19H15ClN2O5 and a molecular weight of 386.79 g/mol. Its IUPAC name is 2-[[7-(4-chlorophenoxy)-4-hydroxy-1-methylisoquinoline-3-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[7-(4-chlorophenoxy)-4-hydroxy-1-methylisoquinoline-3-carbonyl]amino]acetic acid
PubChem CID11165097
Molecular FormulaC19H15ClN2O5
Molecular Weight386.79 g/mol
Exact Mass386.07
IUPAC Name2-[[7-(4-chlorophenoxy)-4-hydroxy-1-methylisoquinoline-3-carbonyl]amino]acetic acid
SMILESCc1nc(C(=O)NCC(=O)O)c(O)c2ccc(Oc3ccc(Cl)cc3)cc12
InChIInChI=1S/C19H15ClN2O5/c1-10-15-8-13(27-12-4-2-11(20)3-5-12)6-7-14(15)18(25)17(22-10)19(26)21-9-16(23)24/h2-8,25H,9H2,1H3,(H,21,26)(H,23,24)
InChIKeyGNITUPICGGJLFJ-UHFFFAOYSA-N
XLogP3.51
TPSA108.75 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.79
LogP ≤ 53.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-[[7-(4-chlorophenoxy)-4-hydroxy-1-methylisoquinoline-3-carbonyl]amino]acetic acid with MolForge

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Related Compounds

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
(2S)-2,6-diaminohexanoic acid;2-[(4-hydroxy-1-methyl-7-phenoxyisoquinoline-3-carbonyl)amino]acetic acid
CID 72948837
methyl 2-[(4-hydroxy-1-methyl-7-phenoxyisoquinoline-3-carbonyl)amino]ethaneperoxoate
CID 166010194
2-[[4-hydroxy-7-phenoxy-1-(trifluoromethyl)isoquinoline-3-carbonyl]amino]acetic acid
CID 68784482
2-[[2-(4-chlorophenyl)-5-hydroxy-8-methyl-1,7-naphthyridine-6-carbonyl]amino]acetic acid
CID 137317616
2-[(1-cyclopropyl-4-hydroxy-6-phenoxyisoquinoline-3-carbonyl)amino]acetic acid
CID 156786200
2-[[7-(4-cyanophenoxy)-4-hydroxy-1-methoxyisoquinoline-3-carbonyl]amino]acetic acid
CID 174353370
2-[[7-(3-chloro-4-fluorophenoxy)-4-hydroxyisoquinoline-3-carbonyl]amino]acetic acid
CID 11269324
2-[[1-chloro-4-hydroxy-7-(4-methoxyphenoxy)isoquinoline-3-carbonyl]amino]-3-[[7-(4-fluorophenoxy)-4-hydroxy-1-methylisoquinoline-3-carbonyl]amino]butanedioic acid
CID 87766775
2-[[5-(4-chlorophenoxy)-3-hydroxypyridine-2-carbonyl]amino]acetic acid
CID 134478916
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-[[7-(4-chlorophenoxy)-4-hydroxy-1-methylisoquinoline-3-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[7-(4-chlorophenoxy)-4-hydroxy-1-methylisoquinoline-3-carbonyl]amino]acetic acid (CID 11165097) is 2-[[7-(4-chlorophenoxy)-4-hydroxy-1-methylisoquinoline-3-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[7-(4-chlorophenoxy)-4-hydroxy-1-methylisoquinoline-3-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[7-(4-chlorophenoxy)-4-hydroxy-1-methylisoquinoline-3-carbonyl]amino]acetic acid is Cc1nc(C(=O)NCC(=O)O)c(O)c2ccc(Oc3ccc(Cl)cc3)cc12.
What is the InChIKey of 2-[[7-(4-chlorophenoxy)-4-hydroxy-1-methylisoquinoline-3-carbonyl]amino]acetic acid?
The InChIKey is GNITUPICGGJLFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClN2O5/c1-10-15-8-13(27-12-4-2-11(20)3-5-12)6-7-14(15)18(25)17(22-10)19(26)21-9-16(23)24/h2-8,25H,9H2,1H3,(H,21,26)(H,23,24).
What are the key properties of 2-[[7-(4-chlorophenoxy)-4-hydroxy-1-methylisoquinoline-3-carbonyl]amino]acetic acid?
2-[[7-(4-chlorophenoxy)-4-hydroxy-1-methylisoquinoline-3-carbonyl]amino]acetic acid has a molecular weight of 386.79 g/mol, XLogP of 3.51, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[7-(4-chlorophenoxy)-4-hydroxy-1-methylisoquinoline-3-carbonyl]amino]acetic acid is sourced from PubChem (CID 11165097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).