4-hydroxy-1-(methoxymethyl)-7-phenoxyisoquinoline-3-carboxamide

C18H16N2O4 — CID 141104929

IUPAC4-hydroxy-1-(methoxymethyl)-7-phenoxyisoquinoline-3-carboxamide
SMILESCOCc1nc(C(N)=O)c(O)c2ccc(Oc3ccccc3)cc12
InChIInChI=1S/C18H16N2O4/c1-23-10-15-14-9-12(24-11-5-3-2-4-6-11)7-8-13(14)17(21)16(20-15)18(19)22/h2-9,21H,10H2,1H3,(H2,19,22)
InChIKeyIXFJQZCPPHKSAH-UHFFFAOYSA-N
MW324.34 g/mol
LogP2.98
Rot. Bonds5

About 4-hydroxy-1-(methoxymethyl)-7-phenoxyisoquinoline-3-carboxamide

4-hydroxy-1-(methoxymethyl)-7-phenoxyisoquinoline-3-carboxamide (PubChem CID 141104929) has the molecular formula C18H16N2O4 and a molecular weight of 324.34 g/mol. Its IUPAC name is 4-hydroxy-1-(methoxymethyl)-7-phenoxyisoquinoline-3-carboxamide.

Molecular Properties

Compound Name4-hydroxy-1-(methoxymethyl)-7-phenoxyisoquinoline-3-carboxamide
PubChem CID141104929
Molecular FormulaC18H16N2O4
Molecular Weight324.34 g/mol
Exact Mass324.11
IUPAC Name4-hydroxy-1-(methoxymethyl)-7-phenoxyisoquinoline-3-carboxamide
SMILESCOCc1nc(C(N)=O)c(O)c2ccc(Oc3ccccc3)cc12
InChIInChI=1S/C18H16N2O4/c1-23-10-15-14-9-12(24-11-5-3-2-4-6-11)7-8-13(14)17(21)16(20-15)18(19)22/h2-9,21H,10H2,1H3,(H2,19,22)
InChIKeyIXFJQZCPPHKSAH-UHFFFAOYSA-N
XLogP2.98
TPSA94.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 1-(acetyloxymethyl)-4-hydroxy-7-(3-hydroxyphenoxy)isoquinoline-3-carboxylate
CID 145356405
ethyl 1-[[acetyl(methyl)amino]methyl]-4-hydroxy-7-phenoxyisoquinoline-3-carboxylate
CID 162516772
[4-hydroxy-3-(morpholine-4-carbonyl)-7-phenoxyisoquinolin-1-yl]methyl acetate
CID 156896923
ethane;ethyl 4-hydroxy-1-methyl-7-phenoxyisoquinoline-3-carboxylate
CID 155782315
benzyl 2-[[1-(methoxymethyl)-7-phenoxy-4-phenylmethoxyisoquinoline-3-carbonyl]amino]acetate
CID 66713180
4-hydroxy-1-(3-methoxyphenoxy)isoquinoline-3-carboxamide
CID 69411086
butyl 1-chloro-4-hydroxy-6-phenoxyisoquinoline-3-carboxylate
CID 86595469
N-ethyl-4-hydroxy-1-(hydroxymethyl)-7-(4-methylphenoxy)isoquinoline-3-carboxamide
CID 155032321
methyl 2-[(4-hydroxy-1-methyl-7-phenoxyisoquinoline-3-carbonyl)amino]ethaneperoxoate
CID 166010194
1-cyano-4-hydroxy-7-(4-methoxyphenoxy)-N-methylisoquinoline-3-carboxamide
CID 122680875
methyl 7-(3,5-difluorophenoxy)-1-[(dimethylamino)methyl]-4-hydroxyisoquinoline-3-carboxylate
CID 90024084
1-cyano-4-hydroxy-6-methoxyisoquinoline-3-carboxamide
CID 141385106

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-1-(methoxymethyl)-7-phenoxyisoquinoline-3-carboxamide?
The IUPAC name of 4-hydroxy-1-(methoxymethyl)-7-phenoxyisoquinoline-3-carboxamide (CID 141104929) is 4-hydroxy-1-(methoxymethyl)-7-phenoxyisoquinoline-3-carboxamide.
What is the SMILES notation for 4-hydroxy-1-(methoxymethyl)-7-phenoxyisoquinoline-3-carboxamide?
The canonical SMILES for 4-hydroxy-1-(methoxymethyl)-7-phenoxyisoquinoline-3-carboxamide is COCc1nc(C(N)=O)c(O)c2ccc(Oc3ccccc3)cc12.
What is the InChIKey of 4-hydroxy-1-(methoxymethyl)-7-phenoxyisoquinoline-3-carboxamide?
The InChIKey is IXFJQZCPPHKSAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O4/c1-23-10-15-14-9-12(24-11-5-3-2-4-6-11)7-8-13(14)17(21)16(20-15)18(19)22/h2-9,21H,10H2,1H3,(H2,19,22).
What are the key properties of 4-hydroxy-1-(methoxymethyl)-7-phenoxyisoquinoline-3-carboxamide?
4-hydroxy-1-(methoxymethyl)-7-phenoxyisoquinoline-3-carboxamide has a molecular weight of 324.34 g/mol, XLogP of 2.98, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-1-(methoxymethyl)-7-phenoxyisoquinoline-3-carboxamide is sourced from PubChem (CID 141104929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).