1-(3-ethoxybenzoyl)-6,7-dimethoxyisoquinoline-4-carboximidamide;1,1,1-trifluoroethane

C23H24F3N3O4 — CID 142966475

IUPAC1-(3-ethoxybenzoyl)-6,7-dimethoxyisoquinoline-4-carboximidamide;1,1,1-trifluoroethane
SMILESCC(F)(F)F.[H]/N=C(\N)c1cnc(C(=O)c2cccc(OCC)c2)c2cc(OC)c(OC)cc12
InChIInChI=1S/C21H21N3O4.C2H3F3/c1-4-28-13-7-5-6-12(8-13)20(25)19-15-10-18(27-3)17(26-2)9-14(15)16(11-24-19)21(22)23;1-2(3,4)5/h5-11H,4H2,1-3H3,(H3,22,23);1H3
InChIKeyHJESKKYSXXHRBN-UHFFFAOYSA-N
MW463.46 g/mol
LogP4.73
Rot. Bonds7

About 1-(3-ethoxybenzoyl)-6,7-dimethoxyisoquinoline-4-carboximidamide;1,1,1-trifluoroethane

1-(3-ethoxybenzoyl)-6,7-dimethoxyisoquinoline-4-carboximidamide;1,1,1-trifluoroethane (PubChem CID 142966475) has the molecular formula C23H24F3N3O4 and a molecular weight of 463.46 g/mol. Its IUPAC name is 1-(3-ethoxybenzoyl)-6,7-dimethoxyisoquinoline-4-carboximidamide;1,1,1-trifluoroethane.

Molecular Properties

Compound Name1-(3-ethoxybenzoyl)-6,7-dimethoxyisoquinoline-4-carboximidamide;1,1,1-trifluoroethane
PubChem CID142966475
Molecular FormulaC23H24F3N3O4
Molecular Weight463.46 g/mol
Exact Mass463.17
IUPAC Name1-(3-ethoxybenzoyl)-6,7-dimethoxyisoquinoline-4-carboximidamide;1,1,1-trifluoroethane
SMILESCC(F)(F)F.[H]/N=C(\N)c1cnc(C(=O)c2cccc(OCC)c2)c2cc(OC)c(OC)cc12
InChIInChI=1S/C21H21N3O4.C2H3F3/c1-4-28-13-7-5-6-12(8-13)20(25)19-15-10-18(27-3)17(26-2)9-14(15)16(11-24-19)21(22)23;1-2(3,4)5/h5-11H,4H2,1-3H3,(H3,22,23);1H3
InChIKeyHJESKKYSXXHRBN-UHFFFAOYSA-N
XLogP4.73
TPSA107.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.46
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-(3-ethoxybenzoyl)-6,7-dimethoxyisoquinoline-4-carboxamide;hydrochloride
CID 131725821
1-(3-ethoxybenzoyl)-6,7-dimethoxy-N'-methylisoquinoline-4-carboximidamide
CID 21034858
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
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-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
(2,2,2-trifluoroacetyl) 6,7-dimethoxy-1-[3-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]benzoyl]isoquinoline-4-carboxylate
CID 87888941
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
[7,8-dimethoxy-4-(morpholine-4-carboximidoyl)-6H-cyclohepta[c]pyridin-1-yl]-(3-ethoxyphenyl)methanone;fluoromethane
CID 142966492
6-methoxy-1-(3-methoxybenzoyl)isoquinoline-4-carboxylic acid
CID 57390973

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethoxybenzoyl)-6,7-dimethoxyisoquinoline-4-carboximidamide;1,1,1-trifluoroethane?
The IUPAC name of 1-(3-ethoxybenzoyl)-6,7-dimethoxyisoquinoline-4-carboximidamide;1,1,1-trifluoroethane (CID 142966475) is 1-(3-ethoxybenzoyl)-6,7-dimethoxyisoquinoline-4-carboximidamide;1,1,1-trifluoroethane.
What is the SMILES notation for 1-(3-ethoxybenzoyl)-6,7-dimethoxyisoquinoline-4-carboximidamide;1,1,1-trifluoroethane?
The canonical SMILES for 1-(3-ethoxybenzoyl)-6,7-dimethoxyisoquinoline-4-carboximidamide;1,1,1-trifluoroethane is CC(F)(F)F.[H]/N=C(\N)c1cnc(C(=O)c2cccc(OCC)c2)c2cc(OC)c(OC)cc12.
What is the InChIKey of 1-(3-ethoxybenzoyl)-6,7-dimethoxyisoquinoline-4-carboximidamide;1,1,1-trifluoroethane?
The InChIKey is HJESKKYSXXHRBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4.C2H3F3/c1-4-28-13-7-5-6-12(8-13)20(25)19-15-10-18(27-3)17(26-2)9-14(15)16(11-24-19)21(22)23;1-2(3,4)5/h5-11H,4H2,1-3H3,(H3,22,23);1H3.
What are the key properties of 1-(3-ethoxybenzoyl)-6,7-dimethoxyisoquinoline-4-carboximidamide;1,1,1-trifluoroethane?
1-(3-ethoxybenzoyl)-6,7-dimethoxyisoquinoline-4-carboximidamide;1,1,1-trifluoroethane has a molecular weight of 463.46 g/mol, XLogP of 4.73, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethoxybenzoyl)-6,7-dimethoxyisoquinoline-4-carboximidamide;1,1,1-trifluoroethane is sourced from PubChem (CID 142966475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).