2-[[hydroxy-(4-hydroxy-1-methyl-7-phenoxyisoquinolin-3-yl)methyl]amino]acetic acid

C19H18N2O5 — CID 147505742

IUPAC2-[[hydroxy-(4-hydroxy-1-methyl-7-phenoxyisoquinolin-3-yl)methyl]amino]acetic acid
SMILESCc1nc(C(O)NCC(=O)O)c(O)c2ccc(Oc3ccccc3)cc12
InChIInChI=1S/C19H18N2O5/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/h2-9,19-20,24-25H,10H2,1H3,(H,22,23)
InChIKeyFIHJNISRATUZFW-UHFFFAOYSA-N
MW354.36 g/mol
LogP2.71
Rot. Bonds6

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

2-[[hydroxy-(4-hydroxy-1-methyl-7-phenoxyisoquinolin-3-yl)methyl]amino]acetic acid (PubChem CID 147505742) has the molecular formula C19H18N2O5 and a molecular weight of 354.36 g/mol. Its IUPAC name is 2-[[hydroxy-(4-hydroxy-1-methyl-7-phenoxyisoquinolin-3-yl)methyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[hydroxy-(4-hydroxy-1-methyl-7-phenoxyisoquinolin-3-yl)methyl]amino]acetic acid
PubChem CID147505742
Molecular FormulaC19H18N2O5
Molecular Weight354.36 g/mol
Exact Mass354.12
IUPAC Name2-[[hydroxy-(4-hydroxy-1-methyl-7-phenoxyisoquinolin-3-yl)methyl]amino]acetic acid
SMILESCc1nc(C(O)NCC(=O)O)c(O)c2ccc(Oc3ccccc3)cc12
InChIInChI=1S/C19H18N2O5/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/h2-9,19-20,24-25H,10H2,1H3,(H,22,23)
InChIKeyFIHJNISRATUZFW-UHFFFAOYSA-N
XLogP2.71
TPSA111.91 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.36
LogP ≤ 52.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethane;ethyl 4-hydroxy-1-methyl-7-phenoxyisoquinoline-3-carboxylate
CID 155782315
2-[[7-(4-chlorophenoxy)-4-hydroxy-1-methylisoquinoline-3-carbonyl]amino]acetic acid
CID 11165097
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-[(4-methyl-7-phenoxyisoquinoline-3-carbonyl)amino]acetic acid
CID 70806926
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
(4-hydroxy-1-methyl-7-phenoxyisoquinolin-3-yl)-morpholin-4-ylmethanone
CID 156896920
4-hydroxy-1-methyl-N-[(5-oxo-4H-triazol-1-yl)methyl]-7-phenoxyisoquinoline-3-carboxamide
CID 122427588
2-[[4-[hydroxy(methoxy)methyl]-7-phenoxyisoquinoline-3-carbonyl]amino]acetic acid
CID 68916509
2-[[1-chloro-4-hydroxy-7-(4-methoxyphenoxy)isoquinoline-3-carbonyl]amino]acetic acid
CID 11177126
(3R)-3-[(1-cyano-4-hydroxy-7-phenoxyisoquinoline-3-carbonyl)amino]pentanoic acid
CID 71737377

Frequently Asked Questions

What is the IUPAC name of 2-[[hydroxy-(4-hydroxy-1-methyl-7-phenoxyisoquinolin-3-yl)methyl]amino]acetic acid?
The IUPAC name of 2-[[hydroxy-(4-hydroxy-1-methyl-7-phenoxyisoquinolin-3-yl)methyl]amino]acetic acid (CID 147505742) is 2-[[hydroxy-(4-hydroxy-1-methyl-7-phenoxyisoquinolin-3-yl)methyl]amino]acetic acid.
What is the SMILES notation for 2-[[hydroxy-(4-hydroxy-1-methyl-7-phenoxyisoquinolin-3-yl)methyl]amino]acetic acid?
The canonical SMILES for 2-[[hydroxy-(4-hydroxy-1-methyl-7-phenoxyisoquinolin-3-yl)methyl]amino]acetic acid is Cc1nc(C(O)NCC(=O)O)c(O)c2ccc(Oc3ccccc3)cc12.
What is the InChIKey of 2-[[hydroxy-(4-hydroxy-1-methyl-7-phenoxyisoquinolin-3-yl)methyl]amino]acetic acid?
The InChIKey is FIHJNISRATUZFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O5/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/h2-9,19-20,24-25H,10H2,1H3,(H,22,23).
What are the key properties of 2-[[hydroxy-(4-hydroxy-1-methyl-7-phenoxyisoquinolin-3-yl)methyl]amino]acetic acid?
2-[[hydroxy-(4-hydroxy-1-methyl-7-phenoxyisoquinolin-3-yl)methyl]amino]acetic acid has a molecular weight of 354.36 g/mol, XLogP of 2.71, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[hydroxy-(4-hydroxy-1-methyl-7-phenoxyisoquinolin-3-yl)methyl]amino]acetic acid is sourced from PubChem (CID 147505742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).