1-(3-ethoxybenzoyl)-6,7-dimethoxyisoquinoline-4-carboxamide;hydrochloride

C21H21ClN2O5 — CID 131725821

IUPAC1-(3-ethoxybenzoyl)-6,7-dimethoxyisoquinoline-4-carboxamide;hydrochloride
SMILESCCOc1cccc(C(=O)c2ncc(C(N)=O)c3cc(OC)c(OC)cc23)c1.Cl
InChIInChI=1S/C21H20N2O5.ClH/c1-4-28-13-7-5-6-12(8-13)20(24)19-15-10-18(27-3)17(26-2)9-14(15)16(11-23-19)21(22)25;/h5-11H,4H2,1-3H3,(H2,22,25);1H
InChIKeyQUBPJDSLVZZNDB-UHFFFAOYSA-N
MW416.86 g/mol
LogP3.40
Rot. Bonds7

About 1-(3-ethoxybenzoyl)-6,7-dimethoxyisoquinoline-4-carboxamide;hydrochloride

1-(3-ethoxybenzoyl)-6,7-dimethoxyisoquinoline-4-carboxamide;hydrochloride (PubChem CID 131725821) has the molecular formula C21H21ClN2O5 and a molecular weight of 416.86 g/mol. Its IUPAC name is 1-(3-ethoxybenzoyl)-6,7-dimethoxyisoquinoline-4-carboxamide;hydrochloride.

Molecular Properties

Compound Name1-(3-ethoxybenzoyl)-6,7-dimethoxyisoquinoline-4-carboxamide;hydrochloride
PubChem CID131725821
Molecular FormulaC21H21ClN2O5
Molecular Weight416.86 g/mol
Exact Mass416.11
IUPAC Name1-(3-ethoxybenzoyl)-6,7-dimethoxyisoquinoline-4-carboxamide;hydrochloride
SMILESCCOc1cccc(C(=O)c2ncc(C(N)=O)c3cc(OC)c(OC)cc23)c1.Cl
InChIInChI=1S/C21H20N2O5.ClH/c1-4-28-13-7-5-6-12(8-13)20(24)19-15-10-18(27-3)17(26-2)9-14(15)16(11-23-19)21(22)25;/h5-11H,4H2,1-3H3,(H2,22,25);1H
InChIKeyQUBPJDSLVZZNDB-UHFFFAOYSA-N
XLogP3.40
TPSA100.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.86
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-(3-ethoxybenzoyl)-6,7-dimethoxyisoquinoline-4-carboxamide;hydrochloride 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

1-(3-ethoxybenzoyl)-6,7-dimethoxy-N'-methylisoquinoline-4-carboximidamide
CID 21034858
1-(3-ethoxybenzoyl)-6,7-dimethoxyisoquinoline-4-carboximidamide;1,1,1-trifluoroethane
CID 142966475
6,7-dimethoxy-1-(3-methoxybenzoyl)isoquinoline-4-carboxylic acid;ethyl 6,7-dimethoxy-1-(3-methoxybenzoyl)isoquinoline-4-carboxylate;methane;sulfane
CID 159787544
1-[3-(2-hydroxyethoxy)benzoyl]-6,7-dimethoxyisoquinoline-4-carboxylic acid
CID 11326961
[6,7-dimethoxy-4-(1-methyltetrazol-5-yl)isoquinolin-1-yl]-(3-ethoxyphenyl)methanone
CID 22048233
1-[3-(1-amino-3-methyl-1-oxobutan-2-yl)oxybenzoyl]-6,7-dimethoxyisoquinoline-4-carboxylic acid
CID 22048418
1-[3-(1-amino-3-methyl-1-oxobutan-2-yl)oxybenzoyl]-6,7-dimethoxyisoquinoline-4-carboxylic acid;2,2,2-trifluoroacetic acid
CID 86595629
6,7-dimethoxy-1-[3-[2-oxo-2-(1-phenylethylamino)ethoxy]benzoyl]isoquinoline-4-carboxylic acid
CID 11432279
6-(3-hydroxypropoxy)-7-methoxy-1-(3-propan-2-yloxybenzoyl)isoquinoline-4-carboxylic acid
CID 11166544
6-methoxy-1-(3-methoxybenzoyl)isoquinoline-4-carboxylic acid
CID 57390973
(2,2,2-trifluoroacetyl) 6,7-dimethoxy-1-[3-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]benzoyl]isoquinoline-4-carboxylate
CID 87888941
1-[3-(furan-2-yl)benzoyl]-6,7-dimethoxyisoquinoline-4-carboxylic acid
CID 11200490

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethoxybenzoyl)-6,7-dimethoxyisoquinoline-4-carboxamide;hydrochloride?
The IUPAC name of 1-(3-ethoxybenzoyl)-6,7-dimethoxyisoquinoline-4-carboxamide;hydrochloride (CID 131725821) is 1-(3-ethoxybenzoyl)-6,7-dimethoxyisoquinoline-4-carboxamide;hydrochloride.
What is the SMILES notation for 1-(3-ethoxybenzoyl)-6,7-dimethoxyisoquinoline-4-carboxamide;hydrochloride?
The canonical SMILES for 1-(3-ethoxybenzoyl)-6,7-dimethoxyisoquinoline-4-carboxamide;hydrochloride is CCOc1cccc(C(=O)c2ncc(C(N)=O)c3cc(OC)c(OC)cc23)c1.Cl.
What is the InChIKey of 1-(3-ethoxybenzoyl)-6,7-dimethoxyisoquinoline-4-carboxamide;hydrochloride?
The InChIKey is QUBPJDSLVZZNDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O5.ClH/c1-4-28-13-7-5-6-12(8-13)20(24)19-15-10-18(27-3)17(26-2)9-14(15)16(11-23-19)21(22)25;/h5-11H,4H2,1-3H3,(H2,22,25);1H.
What are the key properties of 1-(3-ethoxybenzoyl)-6,7-dimethoxyisoquinoline-4-carboxamide;hydrochloride?
1-(3-ethoxybenzoyl)-6,7-dimethoxyisoquinoline-4-carboxamide;hydrochloride has a molecular weight of 416.86 g/mol, XLogP of 3.40, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethoxybenzoyl)-6,7-dimethoxyisoquinoline-4-carboxamide;hydrochloride is sourced from PubChem (CID 131725821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).