N-ethyl-4-hydroxy-1-(hydroxymethyl)-7-(4-methylphenoxy)isoquinoline-3-carboxamide

C20H20N2O4 — CID 155032321

IUPACN-ethyl-4-hydroxy-1-(hydroxymethyl)-7-(4-methylphenoxy)isoquinoline-3-carboxamide
SMILESCCNC(=O)c1nc(CO)c2cc(Oc3ccc(C)cc3)ccc2c1O
InChIInChI=1S/C20H20N2O4/c1-3-21-20(25)18-19(24)15-9-8-14(10-16(15)17(11-23)22-18)26-13-6-4-12(2)5-7-13/h4-10,23-24H,3,11H2,1-2H3,(H,21,25)
InChIKeyQVSYEJVKRBPDDC-UHFFFAOYSA-N
MW352.39 g/mol
LogP3.28
Rot. Bonds5

About N-ethyl-4-hydroxy-1-(hydroxymethyl)-7-(4-methylphenoxy)isoquinoline-3-carboxamide

N-ethyl-4-hydroxy-1-(hydroxymethyl)-7-(4-methylphenoxy)isoquinoline-3-carboxamide (PubChem CID 155032321) has the molecular formula C20H20N2O4 and a molecular weight of 352.39 g/mol. Its IUPAC name is N-ethyl-4-hydroxy-1-(hydroxymethyl)-7-(4-methylphenoxy)isoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-ethyl-4-hydroxy-1-(hydroxymethyl)-7-(4-methylphenoxy)isoquinoline-3-carboxamide
PubChem CID155032321
Molecular FormulaC20H20N2O4
Molecular Weight352.39 g/mol
Exact Mass352.14
IUPAC NameN-ethyl-4-hydroxy-1-(hydroxymethyl)-7-(4-methylphenoxy)isoquinoline-3-carboxamide
SMILESCCNC(=O)c1nc(CO)c2cc(Oc3ccc(C)cc3)ccc2c1O
InChIInChI=1S/C20H20N2O4/c1-3-21-20(25)18-19(24)15-9-8-14(10-16(15)17(11-23)22-18)26-13-6-4-12(2)5-7-13/h4-10,23-24H,3,11H2,1-2H3,(H,21,25)
InChIKeyQVSYEJVKRBPDDC-UHFFFAOYSA-N
XLogP3.28
TPSA91.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[1-chloro-4-hydroxy-7-(4-methoxyphenoxy)isoquinoline-3-carbonyl]amino]acetic acid
CID 11177126
methyl 2-[(4-hydroxy-1-methyl-7-phenoxyisoquinoline-3-carbonyl)amino]ethaneperoxoate
CID 166010194
2-[[7-(4-chlorophenoxy)-4-hydroxy-1-methylisoquinoline-3-carbonyl]amino]acetic acid
CID 11165097
4-hydroxy-1-(methoxymethyl)-7-phenoxyisoquinoline-3-carboxamide
CID 141104929
2-[[1-chloro-4-hydroxy-6-(4-methoxyphenoxy)isoquinoline-3-carbonyl]amino]acetic acid
CID 11429571
1-cyano-4-hydroxy-7-(4-methoxyphenoxy)-N-methylisoquinoline-3-carboxamide
CID 122680875
2-[[7-(4-cyanophenoxy)-4-hydroxy-1-methoxyisoquinoline-3-carbonyl]amino]acetic acid
CID 174353370
methyl 4-acetyloxy-1-(acetyloxymethyl)-7-(4-methylphenoxy)isoquinoline-3-carboxylate
CID 118178552
acetyl acetate;methane;methyl 4-acetyloxy-1-(acetyloxymethyl)-7-(4-methylphenoxy)isoquinoline-3-carboxylate;methyl 1-(acetyloxymethyl)-4-hydroxy-7-(4-methylphenoxy)isoquinoline-3-carboxylate;methyl 1-[(dimethylamino)methyl]-4-hydroxy-7-(4-methylphenoxy)isoquinoline-3-carboxylate
CID 161041099
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
methyl 7-(3,5-difluorophenoxy)-1-[(dimethylamino)methyl]-4-hydroxyisoquinoline-3-carboxylate
CID 90024084

Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-hydroxy-1-(hydroxymethyl)-7-(4-methylphenoxy)isoquinoline-3-carboxamide?
The IUPAC name of N-ethyl-4-hydroxy-1-(hydroxymethyl)-7-(4-methylphenoxy)isoquinoline-3-carboxamide (CID 155032321) is N-ethyl-4-hydroxy-1-(hydroxymethyl)-7-(4-methylphenoxy)isoquinoline-3-carboxamide.
What is the SMILES notation for N-ethyl-4-hydroxy-1-(hydroxymethyl)-7-(4-methylphenoxy)isoquinoline-3-carboxamide?
The canonical SMILES for N-ethyl-4-hydroxy-1-(hydroxymethyl)-7-(4-methylphenoxy)isoquinoline-3-carboxamide is CCNC(=O)c1nc(CO)c2cc(Oc3ccc(C)cc3)ccc2c1O.
What is the InChIKey of N-ethyl-4-hydroxy-1-(hydroxymethyl)-7-(4-methylphenoxy)isoquinoline-3-carboxamide?
The InChIKey is QVSYEJVKRBPDDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O4/c1-3-21-20(25)18-19(24)15-9-8-14(10-16(15)17(11-23)22-18)26-13-6-4-12(2)5-7-13/h4-10,23-24H,3,11H2,1-2H3,(H,21,25).
What are the key properties of N-ethyl-4-hydroxy-1-(hydroxymethyl)-7-(4-methylphenoxy)isoquinoline-3-carboxamide?
N-ethyl-4-hydroxy-1-(hydroxymethyl)-7-(4-methylphenoxy)isoquinoline-3-carboxamide has a molecular weight of 352.39 g/mol, XLogP of 3.28, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-hydroxy-1-(hydroxymethyl)-7-(4-methylphenoxy)isoquinoline-3-carboxamide is sourced from PubChem (CID 155032321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).