prop-2-enyl (1Z)-6,7-dimethoxy-1-(2-oxoethylidene)-3,4-dihydroisoquinoline-2-carboxylate

C17H19NO5 — CID 88881323

IUPACprop-2-enyl (1Z)-6,7-dimethoxy-1-(2-oxoethylidene)-3,4-dihydroisoquinoline-2-carboxylate
SMILESC=CCOC(=O)N1CCc2cc(OC)c(OC)cc2/C1=C/C=O
InChIInChI=1S/C17H19NO5/c1-4-9-23-17(20)18-7-5-12-10-15(21-2)16(22-3)11-13(12)14(18)6-8-19/h4,6,8,10-11H,1,5,7,9H2,2-3H3/b14-6-
InChIKeyCUQXZKFZXMZVOE-NSIKDUERSA-N
MW317.34 g/mol
LogP2.42
Rot. Bonds5

About prop-2-enyl (1Z)-6,7-dimethoxy-1-(2-oxoethylidene)-3,4-dihydroisoquinoline-2-carboxylate

prop-2-enyl (1Z)-6,7-dimethoxy-1-(2-oxoethylidene)-3,4-dihydroisoquinoline-2-carboxylate (PubChem CID 88881323) has the molecular formula C17H19NO5 and a molecular weight of 317.34 g/mol. Its IUPAC name is prop-2-enyl (1Z)-6,7-dimethoxy-1-(2-oxoethylidene)-3,4-dihydroisoquinoline-2-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl (1Z)-6,7-dimethoxy-1-(2-oxoethylidene)-3,4-dihydroisoquinoline-2-carboxylate
PubChem CID88881323
Molecular FormulaC17H19NO5
Molecular Weight317.34 g/mol
Exact Mass317.13
IUPAC Nameprop-2-enyl (1Z)-6,7-dimethoxy-1-(2-oxoethylidene)-3,4-dihydroisoquinoline-2-carboxylate
SMILESC=CCOC(=O)N1CCc2cc(OC)c(OC)cc2/C1=C/C=O
InChIInChI=1S/C17H19NO5/c1-4-9-23-17(20)18-7-5-12-10-15(21-2)16(22-3)11-13(12)14(18)6-8-19/h4,6,8,10-11H,1,5,7,9H2,2-3H3/b14-6-
InChIKeyCUQXZKFZXMZVOE-NSIKDUERSA-N
XLogP2.42
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

prop-2-enyl (1S)-6,7-dimethoxy-1-(2-oxobut-3-enyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;prop-2-enyl (1R)-6,7-dimethoxy-1-(2-oxobut-3-enyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;sulfane
CID 161386533
1-(6,7-dimethoxy-1-methylidene-3,4-dihydroisoquinolin-2-yl)propan-1-one
CID 14845147
1-[(1E)-1-[(3,4-dimethoxyphenyl)methylidene]-6,7-dimethoxy-3,4-dihydroisoquinolin-2-yl]ethanone
CID 6186038
prop-2-enyl 6-hydroxy-2,3-dimethoxy-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate
CID 143013834
5,6-dimethoxy-1-prop-2-enyl-2,3-dihydroindole
CID 67861334
prop-2-enyl (6aS)-3-[3-[[(6aS)-2-methoxy-8-methylidene-5-prop-2-enoxycarbonyl-6a,7,9,11-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-methylidene-6a,7,9,11-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
CID 100969941
prop-2-enyl 2-amino-4,5-dimethoxybenzoate
CID 19432548
(1Z)-6,7-dimethoxy-1-[(3,4,5-trimethoxyphenyl)methylidene]-3,4-dihydroisoquinoline-2-carbaldehyde
CID 162352401
prop-2-enyl 4-[3-(3,4-dimethoxyphenyl)propanoyl]piperazine-1-carboxylate
CID 108569790
(E)-3-(3-chlorophenyl)-1-(6,7-dimethoxy-1-methylidene-3,4-dihydroisoquinolin-2-yl)prop-2-en-1-one
CID 6227120
(1S)-1-deuterio-1-(dideuteriomethyl)-6,7-dimethoxy-3,4-dihydroisoquinoline-2-carbaldehyde
CID 102185791
methyl 1-(3,4-dimethoxyphenyl)-8,9-dimethoxy-2-(2-prop-2-enoxyphenyl)-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylate
CID 135012018

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (1Z)-6,7-dimethoxy-1-(2-oxoethylidene)-3,4-dihydroisoquinoline-2-carboxylate?
The IUPAC name of prop-2-enyl (1Z)-6,7-dimethoxy-1-(2-oxoethylidene)-3,4-dihydroisoquinoline-2-carboxylate (CID 88881323) is prop-2-enyl (1Z)-6,7-dimethoxy-1-(2-oxoethylidene)-3,4-dihydroisoquinoline-2-carboxylate.
What is the SMILES notation for prop-2-enyl (1Z)-6,7-dimethoxy-1-(2-oxoethylidene)-3,4-dihydroisoquinoline-2-carboxylate?
The canonical SMILES for prop-2-enyl (1Z)-6,7-dimethoxy-1-(2-oxoethylidene)-3,4-dihydroisoquinoline-2-carboxylate is C=CCOC(=O)N1CCc2cc(OC)c(OC)cc2/C1=C/C=O.
What is the InChIKey of prop-2-enyl (1Z)-6,7-dimethoxy-1-(2-oxoethylidene)-3,4-dihydroisoquinoline-2-carboxylate?
The InChIKey is CUQXZKFZXMZVOE-NSIKDUERSA-N. The full InChI is InChI=1S/C17H19NO5/c1-4-9-23-17(20)18-7-5-12-10-15(21-2)16(22-3)11-13(12)14(18)6-8-19/h4,6,8,10-11H,1,5,7,9H2,2-3H3/b14-6-.
What are the key properties of prop-2-enyl (1Z)-6,7-dimethoxy-1-(2-oxoethylidene)-3,4-dihydroisoquinoline-2-carboxylate?
prop-2-enyl (1Z)-6,7-dimethoxy-1-(2-oxoethylidene)-3,4-dihydroisoquinoline-2-carboxylate has a molecular weight of 317.34 g/mol, XLogP of 2.42, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (1Z)-6,7-dimethoxy-1-(2-oxoethylidene)-3,4-dihydroisoquinoline-2-carboxylate is sourced from PubChem (CID 88881323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).