1-(6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene)-3-(4-methoxyphenyl)propan-2-one

C21H23NO4 — CID 4966710

IUPAC1-(6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene)-3-(4-methoxyphenyl)propan-2-one
SMILESCOc1ccc(CC(=O)C=C2NCCc3cc(OC)c(OC)cc32)cc1
InChIInChI=1S/C21H23NO4/c1-24-17-6-4-14(5-7-17)10-16(23)12-19-18-13-21(26-3)20(25-2)11-15(18)8-9-22-19/h4-7,11-13,22H,8-10H2,1-3H3
InChIKeyOLMVKINIEUPBIG-UHFFFAOYSA-N
MW353.42 g/mol
LogP3.01
Rot. Bonds6

About 1-(6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene)-3-(4-methoxyphenyl)propan-2-one

1-(6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene)-3-(4-methoxyphenyl)propan-2-one (PubChem CID 4966710) has the molecular formula C21H23NO4 and a molecular weight of 353.42 g/mol. Its IUPAC name is 1-(6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene)-3-(4-methoxyphenyl)propan-2-one.

Molecular Properties

Compound Name1-(6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene)-3-(4-methoxyphenyl)propan-2-one
PubChem CID4966710
Molecular FormulaC21H23NO4
Molecular Weight353.42 g/mol
Exact Mass353.16
IUPAC Name1-(6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene)-3-(4-methoxyphenyl)propan-2-one
SMILESCOc1ccc(CC(=O)C=C2NCCc3cc(OC)c(OC)cc32)cc1
InChIInChI=1S/C21H23NO4/c1-24-17-6-4-14(5-7-17)10-16(23)12-19-18-13-21(26-3)20(25-2)11-15(18)8-9-22-19/h4-7,11-13,22H,8-10H2,1-3H3
InChIKeyOLMVKINIEUPBIG-UHFFFAOYSA-N
XLogP3.01
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(1Z)-1-(6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene)-3-(4-methoxyphenyl)propan-2-one
CID 6236084
1-(6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene)-4-(1H-indol-3-yl)butan-2-one
CID 71963940
(2Z)-1-(2,6-dichloro-4-pyridinyl)-2-(6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene)ethanone
CID 6532857
2-(6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene)-1-(2-fluorophenyl)ethanone
CID 4909470
2-(6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene)-1-thiophen-2-ylethanone
CID 4903331
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene)ethanone
CID 4965723
1-(2,3-dihydro-1,4-dioxin-5-yl)-2-(6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene)ethanone
CID 71963937
2-(6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene)-N-(2-methoxyethyl)ethanethioamide
CID 51412217
6,7-dimethoxy-4-[(4-methoxyphenyl)methyl]-1,2-dihydronaphthalene
CID 58612274
6,7-dimethoxy-1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylmethylidene)-3,4-dihydro-2H-isoquinoline
CID 4911292
6,7-dimethoxy-1-[(4-methylphenyl)sulfonylmethylidene]-3,4-dihydro-2H-isoquinoline
CID 4906440
1-[(4-methoxyphenyl)methyl]-3-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)urea
CID 90524954

Frequently Asked Questions

What is the IUPAC name of 1-(6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene)-3-(4-methoxyphenyl)propan-2-one?
The IUPAC name of 1-(6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene)-3-(4-methoxyphenyl)propan-2-one (CID 4966710) is 1-(6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene)-3-(4-methoxyphenyl)propan-2-one.
What is the SMILES notation for 1-(6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene)-3-(4-methoxyphenyl)propan-2-one?
The canonical SMILES for 1-(6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene)-3-(4-methoxyphenyl)propan-2-one is COc1ccc(CC(=O)C=C2NCCc3cc(OC)c(OC)cc32)cc1.
What is the InChIKey of 1-(6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene)-3-(4-methoxyphenyl)propan-2-one?
The InChIKey is OLMVKINIEUPBIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO4/c1-24-17-6-4-14(5-7-17)10-16(23)12-19-18-13-21(26-3)20(25-2)11-15(18)8-9-22-19/h4-7,11-13,22H,8-10H2,1-3H3.
What are the key properties of 1-(6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene)-3-(4-methoxyphenyl)propan-2-one?
1-(6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene)-3-(4-methoxyphenyl)propan-2-one has a molecular weight of 353.42 g/mol, XLogP of 3.01, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene)-3-(4-methoxyphenyl)propan-2-one is sourced from PubChem (CID 4966710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).