1-(3-ethoxybenzoyl)-6,7-dimethoxy-N'-methylisoquinoline-4-carboximidamide

C22H23N3O4 — CID 21034858

IUPAC1-(3-ethoxybenzoyl)-6,7-dimethoxy-N'-methylisoquinoline-4-carboximidamide
SMILESCCOc1cccc(C(=O)c2ncc(/C(N)=N/C)c3cc(OC)c(OC)cc23)c1
InChIInChI=1S/C22H23N3O4/c1-5-29-14-8-6-7-13(9-14)21(26)20-16-11-19(28-4)18(27-3)10-15(16)17(12-25-20)22(23)24-2/h6-12H,5H2,1-4H3,(H2,23,24)
InChIKeyFBLFLMPNMUWVQT-UHFFFAOYSA-N
MW393.44 g/mol
LogP3.22
Rot. Bonds7

About 1-(3-ethoxybenzoyl)-6,7-dimethoxy-N'-methylisoquinoline-4-carboximidamide

1-(3-ethoxybenzoyl)-6,7-dimethoxy-N'-methylisoquinoline-4-carboximidamide (PubChem CID 21034858) has the molecular formula C22H23N3O4 and a molecular weight of 393.44 g/mol. Its IUPAC name is 1-(3-ethoxybenzoyl)-6,7-dimethoxy-N'-methylisoquinoline-4-carboximidamide.

Molecular Properties

Compound Name1-(3-ethoxybenzoyl)-6,7-dimethoxy-N'-methylisoquinoline-4-carboximidamide
PubChem CID21034858
Molecular FormulaC22H23N3O4
Molecular Weight393.44 g/mol
Exact Mass393.17
IUPAC Name1-(3-ethoxybenzoyl)-6,7-dimethoxy-N'-methylisoquinoline-4-carboximidamide
SMILESCCOc1cccc(C(=O)c2ncc(/C(N)=N/C)c3cc(OC)c(OC)cc23)c1
InChIInChI=1S/C22H23N3O4/c1-5-29-14-8-6-7-13(9-14)21(26)20-16-11-19(28-4)18(27-3)10-15(16)17(12-25-20)22(23)24-2/h6-12H,5H2,1-4H3,(H2,23,24)
InChIKeyFBLFLMPNMUWVQT-UHFFFAOYSA-N
XLogP3.22
TPSA96.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 53.22
H-Bond Donors ≤ 51
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-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
6-(3-hydroxypropoxy)-7-methoxy-1-(3-propan-2-yloxybenzoyl)isoquinoline-4-carboxylic acid
CID 11166544
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-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-dimethoxy-N'-methylisoquinoline-4-carboximidamide?
The IUPAC name of 1-(3-ethoxybenzoyl)-6,7-dimethoxy-N'-methylisoquinoline-4-carboximidamide (CID 21034858) is 1-(3-ethoxybenzoyl)-6,7-dimethoxy-N'-methylisoquinoline-4-carboximidamide.
What is the SMILES notation for 1-(3-ethoxybenzoyl)-6,7-dimethoxy-N'-methylisoquinoline-4-carboximidamide?
The canonical SMILES for 1-(3-ethoxybenzoyl)-6,7-dimethoxy-N'-methylisoquinoline-4-carboximidamide is CCOc1cccc(C(=O)c2ncc(/C(N)=N/C)c3cc(OC)c(OC)cc23)c1.
What is the InChIKey of 1-(3-ethoxybenzoyl)-6,7-dimethoxy-N'-methylisoquinoline-4-carboximidamide?
The InChIKey is FBLFLMPNMUWVQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O4/c1-5-29-14-8-6-7-13(9-14)21(26)20-16-11-19(28-4)18(27-3)10-15(16)17(12-25-20)22(23)24-2/h6-12H,5H2,1-4H3,(H2,23,24).
What are the key properties of 1-(3-ethoxybenzoyl)-6,7-dimethoxy-N'-methylisoquinoline-4-carboximidamide?
1-(3-ethoxybenzoyl)-6,7-dimethoxy-N'-methylisoquinoline-4-carboximidamide has a molecular weight of 393.44 g/mol, XLogP of 3.22, 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-dimethoxy-N'-methylisoquinoline-4-carboximidamide is sourced from PubChem (CID 21034858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).