ethane;ethyl 4-hydroxy-1-methyl-7-phenoxyisoquinoline-3-carboxylate

C21H23NO4 — CID 155782315

IUPACethane;ethyl 4-hydroxy-1-methyl-7-phenoxyisoquinoline-3-carboxylate
SMILESCC.CCOC(=O)c1nc(C)c2cc(Oc3ccccc3)ccc2c1O
InChIInChI=1S/C19H17NO4.C2H6/c1-3-23-19(22)17-18(21)15-10-9-14(11-16(15)12(2)20-17)24-13-7-5-4-6-8-13;1-2/h4-11,21H,3H2,1-2H3;1-2H3
InChIKeyJETQZEDHBRBJFD-UHFFFAOYSA-N
MW353.42 g/mol
LogP5.24
Rot. Bonds4

About ethane;ethyl 4-hydroxy-1-methyl-7-phenoxyisoquinoline-3-carboxylate

ethane;ethyl 4-hydroxy-1-methyl-7-phenoxyisoquinoline-3-carboxylate (PubChem CID 155782315) has the molecular formula C21H23NO4 and a molecular weight of 353.42 g/mol. Its IUPAC name is ethane;ethyl 4-hydroxy-1-methyl-7-phenoxyisoquinoline-3-carboxylate.

Molecular Properties

Compound Nameethane;ethyl 4-hydroxy-1-methyl-7-phenoxyisoquinoline-3-carboxylate
PubChem CID155782315
Molecular FormulaC21H23NO4
Molecular Weight353.42 g/mol
Exact Mass353.16
IUPAC Nameethane;ethyl 4-hydroxy-1-methyl-7-phenoxyisoquinoline-3-carboxylate
SMILESCC.CCOC(=O)c1nc(C)c2cc(Oc3ccccc3)ccc2c1O
InChIInChI=1S/C19H17NO4.C2H6/c1-3-23-19(22)17-18(21)15-10-9-14(11-16(15)12(2)20-17)24-13-7-5-4-6-8-13;1-2/h4-11,21H,3H2,1-2H3;1-2H3
InChIKeyJETQZEDHBRBJFD-UHFFFAOYSA-N
XLogP5.24
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.42
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 1-[[acetyl(methyl)amino]methyl]-4-hydroxy-7-phenoxyisoquinoline-3-carboxylate
CID 162516772
ethyl 4,7-dihydroxy-1-methylisoquinoline-3-carboxylate
CID 142601053
methyl 2-[(4-hydroxy-1-methyl-7-phenoxyisoquinoline-3-carbonyl)amino]ethaneperoxoate
CID 166010194
butyl 1-chloro-4-hydroxy-6-phenoxyisoquinoline-3-carboxylate
CID 86595469
(4-hydroxy-1-methyl-7-phenoxyisoquinolin-3-yl)-morpholin-4-ylmethanone
CID 156896920
4-hydroxy-1-(methoxymethyl)-7-phenoxyisoquinoline-3-carboxamide
CID 141104929
benzyl 1-methyl-6-phenoxy-4-phenylmethoxyisoquinoline-3-carboxylate;1-bromo-4-hydroxy-6-phenoxyisoquinoline-3-carboxylic acid
CID 161270780
4-hydroxy-1-methyl-N-[(5-oxo-4H-triazol-1-yl)methyl]-7-phenoxyisoquinoline-3-carboxamide
CID 122427588
2-[[hydroxy-(4-hydroxy-1-methyl-7-phenoxyisoquinolin-3-yl)methyl]amino]acetic acid
CID 147505742
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
butyl 1-chloro-7-(4-fluorophenoxy)-4-hydroxyisoquinoline-3-carboxylate
CID 87120318

Frequently Asked Questions

What is the IUPAC name of ethane;ethyl 4-hydroxy-1-methyl-7-phenoxyisoquinoline-3-carboxylate?
The IUPAC name of ethane;ethyl 4-hydroxy-1-methyl-7-phenoxyisoquinoline-3-carboxylate (CID 155782315) is ethane;ethyl 4-hydroxy-1-methyl-7-phenoxyisoquinoline-3-carboxylate.
What is the SMILES notation for ethane;ethyl 4-hydroxy-1-methyl-7-phenoxyisoquinoline-3-carboxylate?
The canonical SMILES for ethane;ethyl 4-hydroxy-1-methyl-7-phenoxyisoquinoline-3-carboxylate is CC.CCOC(=O)c1nc(C)c2cc(Oc3ccccc3)ccc2c1O.
What is the InChIKey of ethane;ethyl 4-hydroxy-1-methyl-7-phenoxyisoquinoline-3-carboxylate?
The InChIKey is JETQZEDHBRBJFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO4.C2H6/c1-3-23-19(22)17-18(21)15-10-9-14(11-16(15)12(2)20-17)24-13-7-5-4-6-8-13;1-2/h4-11,21H,3H2,1-2H3;1-2H3.
What are the key properties of ethane;ethyl 4-hydroxy-1-methyl-7-phenoxyisoquinoline-3-carboxylate?
ethane;ethyl 4-hydroxy-1-methyl-7-phenoxyisoquinoline-3-carboxylate has a molecular weight of 353.42 g/mol, XLogP of 5.24, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethyl 4-hydroxy-1-methyl-7-phenoxyisoquinoline-3-carboxylate is sourced from PubChem (CID 155782315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).