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

C20H18N2O6 — CID 166010194

IUPACmethyl 2-[(4-hydroxy-1-methyl-7-phenoxyisoquinoline-3-carbonyl)amino]ethaneperoxoate
SMILESCOOC(=O)CNC(=O)c1nc(C)c2cc(Oc3ccccc3)ccc2c1O
InChIInChI=1S/C20H18N2O6/c1-12-16-10-14(27-13-6-4-3-5-7-13)8-9-15(16)19(24)18(22-12)20(25)21-11-17(23)28-26-2/h3-10,24H,11H2,1-2H3,(H,21,25)
InChIKeyRLUOXZAXSJRGSD-UHFFFAOYSA-N
MW382.37 g/mol
LogP2.88
Rot. Bonds6

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

methyl 2-[(4-hydroxy-1-methyl-7-phenoxyisoquinoline-3-carbonyl)amino]ethaneperoxoate (PubChem CID 166010194) has the molecular formula C20H18N2O6 and a molecular weight of 382.37 g/mol. Its IUPAC name is methyl 2-[(4-hydroxy-1-methyl-7-phenoxyisoquinoline-3-carbonyl)amino]ethaneperoxoate.

Molecular Properties

Compound Namemethyl 2-[(4-hydroxy-1-methyl-7-phenoxyisoquinoline-3-carbonyl)amino]ethaneperoxoate
PubChem CID166010194
Molecular FormulaC20H18N2O6
Molecular Weight382.37 g/mol
Exact Mass382.12
IUPAC Namemethyl 2-[(4-hydroxy-1-methyl-7-phenoxyisoquinoline-3-carbonyl)amino]ethaneperoxoate
SMILESCOOC(=O)CNC(=O)c1nc(C)c2cc(Oc3ccccc3)ccc2c1O
InChIInChI=1S/C20H18N2O6/c1-12-16-10-14(27-13-6-4-3-5-7-13)8-9-15(16)19(24)18(22-12)20(25)21-11-17(23)28-26-2/h3-10,24H,11H2,1-2H3,(H,21,25)
InChIKeyRLUOXZAXSJRGSD-UHFFFAOYSA-N
XLogP2.88
TPSA106.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.37
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze methyl 2-[(4-hydroxy-1-methyl-7-phenoxyisoquinoline-3-carbonyl)amino]ethaneperoxoate 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-[[7-(4-chlorophenoxy)-4-hydroxy-1-methylisoquinoline-3-carbonyl]amino]acetic acid
CID 11165097
(2S)-2,6-diaminohexanoic acid;2-[(4-hydroxy-1-methyl-7-phenoxyisoquinoline-3-carbonyl)amino]acetic acid
CID 72948837
ethane;ethyl 4-hydroxy-1-methyl-7-phenoxyisoquinoline-3-carboxylate
CID 155782315
4-hydroxy-1-methyl-N-[(5-oxo-4H-triazol-1-yl)methyl]-7-phenoxyisoquinoline-3-carboxamide
CID 122427588
2-[[4-hydroxy-7-phenoxy-1-(trifluoromethyl)isoquinoline-3-carbonyl]amino]acetic acid
CID 68784482
2-[[1-chloro-4-hydroxy-7-(4-methoxyphenoxy)isoquinoline-3-carbonyl]amino]acetic acid
CID 11177126
2-[(1-cyclopropyl-4-hydroxy-6-phenoxyisoquinoline-3-carbonyl)amino]acetic acid
CID 156786200
2-[[hydroxy-(4-hydroxy-1-methyl-7-phenoxyisoquinolin-3-yl)methyl]amino]acetic acid
CID 147505742
2-[[1-chloro-4-hydroxy-6-(4-methoxyphenoxy)isoquinoline-3-carbonyl]amino]acetic acid
CID 11429571
(4-hydroxy-1-methyl-7-phenoxyisoquinolin-3-yl)-morpholin-4-ylmethanone
CID 156896920
2-[[4-hydroxy-7-methyl-2-(4-phenoxyphenyl)thieno[2,3-c]pyridine-5-carbonyl]amino]acetic acid
CID 11844978
cyclohexa-1,5-dien-1-ylmethyl 2-[(1-methyl-7-phenoxy-4-phenylmethoxyisoquinoline-3-carbonyl)amino]acetate
CID 177324264

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-hydroxy-1-methyl-7-phenoxyisoquinoline-3-carbonyl)amino]ethaneperoxoate?
The IUPAC name of methyl 2-[(4-hydroxy-1-methyl-7-phenoxyisoquinoline-3-carbonyl)amino]ethaneperoxoate (CID 166010194) is methyl 2-[(4-hydroxy-1-methyl-7-phenoxyisoquinoline-3-carbonyl)amino]ethaneperoxoate.
What is the SMILES notation for methyl 2-[(4-hydroxy-1-methyl-7-phenoxyisoquinoline-3-carbonyl)amino]ethaneperoxoate?
The canonical SMILES for methyl 2-[(4-hydroxy-1-methyl-7-phenoxyisoquinoline-3-carbonyl)amino]ethaneperoxoate is COOC(=O)CNC(=O)c1nc(C)c2cc(Oc3ccccc3)ccc2c1O.
What is the InChIKey of methyl 2-[(4-hydroxy-1-methyl-7-phenoxyisoquinoline-3-carbonyl)amino]ethaneperoxoate?
The InChIKey is RLUOXZAXSJRGSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O6/c1-12-16-10-14(27-13-6-4-3-5-7-13)8-9-15(16)19(24)18(22-12)20(25)21-11-17(23)28-26-2/h3-10,24H,11H2,1-2H3,(H,21,25).
What are the key properties of methyl 2-[(4-hydroxy-1-methyl-7-phenoxyisoquinoline-3-carbonyl)amino]ethaneperoxoate?
methyl 2-[(4-hydroxy-1-methyl-7-phenoxyisoquinoline-3-carbonyl)amino]ethaneperoxoate has a molecular weight of 382.37 g/mol, XLogP of 2.88, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-hydroxy-1-methyl-7-phenoxyisoquinoline-3-carbonyl)amino]ethaneperoxoate is sourced from PubChem (CID 166010194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).