ethyl 2-(6,7-dimethoxy-3-methyl-3,4-dihydro-2H-isoquinolin-1-ylidene)acetate

C16H21NO4 — CID 68615399

IUPACethyl 2-(6,7-dimethoxy-3-methyl-3,4-dihydro-2H-isoquinolin-1-ylidene)acetate
SMILESCCOC(=O)C=C1NC(C)Cc2cc(OC)c(OC)cc21
InChIInChI=1S/C16H21NO4/c1-5-21-16(18)9-13-12-8-15(20-4)14(19-3)7-11(12)6-10(2)17-13/h7-10,17H,5-6H2,1-4H3
InChIKeyPABYVTWXEORNJK-UHFFFAOYSA-N
MW291.35 g/mol
LogP2.14
Rot. Bonds4

About ethyl 2-(6,7-dimethoxy-3-methyl-3,4-dihydro-2H-isoquinolin-1-ylidene)acetate

ethyl 2-(6,7-dimethoxy-3-methyl-3,4-dihydro-2H-isoquinolin-1-ylidene)acetate (PubChem CID 68615399) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is ethyl 2-(6,7-dimethoxy-3-methyl-3,4-dihydro-2H-isoquinolin-1-ylidene)acetate.

Molecular Properties

Compound Nameethyl 2-(6,7-dimethoxy-3-methyl-3,4-dihydro-2H-isoquinolin-1-ylidene)acetate
PubChem CID68615399
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Nameethyl 2-(6,7-dimethoxy-3-methyl-3,4-dihydro-2H-isoquinolin-1-ylidene)acetate
SMILESCCOC(=O)C=C1NC(C)Cc2cc(OC)c(OC)cc21
InChIInChI=1S/C16H21NO4/c1-5-21-16(18)9-13-12-8-15(20-4)14(19-3)7-11(12)6-10(2)17-13/h7-10,17H,5-6H2,1-4H3
InChIKeyPABYVTWXEORNJK-UHFFFAOYSA-N
XLogP2.14
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.14
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

ethyl 2-[(4aR,10bR)-8,9-dimethoxy-2,3,4,4a,5,10b-hexahydro-1H-phenanthridin-6-ylidene]acetate
CID 68629017
(2Z)-2-(6,7-dimethoxy-3-methyl-3,4-dihydro-2H-isoquinolin-1-ylidene)acetonitrile
CID 68616350
ethyl 2-[(1S,3R)-6,7-dimethoxy-3-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl]acetate
CID 15269937
[cyano-(6-ethoxy-7-methoxy-3-methyl-3,4-dihydro-2H-isoquinolin-1-ylidene)methyl] carbamimidothioate
CID 70089972
ethyl 2-[(3S)-3,4-dimethylcyclopentylidene]acetate
CID 142907959
diethyl (5S)-8,9-dimethoxy-2,3-dioxo-5,6-dihydropyrrolo[2,1-a]isoquinoline-1,5-dicarboxylate
CID 10024095
3-(hydroxymethyl)-6,7-dimethoxy-3,4-dihydro-2H-naphthalen-1-one
CID 71367948
ethyl (5S)-8,9-dimethoxy-3,5-dimethyl-2-naphthalen-1-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylate
CID 68616711
ethyl 6,7-dimethoxy-2,4-dihydroindeno[1,2-c]pyrazole-3-carboxylate
CID 163198497
ethyl 2-[(1R,5S)-3-bicyclo[3.2.0]heptanylidene]acetate
CID 59093977
3-(2-aminoethyl)-6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-one
CID 84633760
(2E)-2-(6,7-dimethoxy-2-methyl-3,4-dihydro-2H-naphthalen-1-ylidene)acetic acid
CID 84638800

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(6,7-dimethoxy-3-methyl-3,4-dihydro-2H-isoquinolin-1-ylidene)acetate?
The IUPAC name of ethyl 2-(6,7-dimethoxy-3-methyl-3,4-dihydro-2H-isoquinolin-1-ylidene)acetate (CID 68615399) is ethyl 2-(6,7-dimethoxy-3-methyl-3,4-dihydro-2H-isoquinolin-1-ylidene)acetate.
What is the SMILES notation for ethyl 2-(6,7-dimethoxy-3-methyl-3,4-dihydro-2H-isoquinolin-1-ylidene)acetate?
The canonical SMILES for ethyl 2-(6,7-dimethoxy-3-methyl-3,4-dihydro-2H-isoquinolin-1-ylidene)acetate is CCOC(=O)C=C1NC(C)Cc2cc(OC)c(OC)cc21.
What is the InChIKey of ethyl 2-(6,7-dimethoxy-3-methyl-3,4-dihydro-2H-isoquinolin-1-ylidene)acetate?
The InChIKey is PABYVTWXEORNJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4/c1-5-21-16(18)9-13-12-8-15(20-4)14(19-3)7-11(12)6-10(2)17-13/h7-10,17H,5-6H2,1-4H3.
What are the key properties of ethyl 2-(6,7-dimethoxy-3-methyl-3,4-dihydro-2H-isoquinolin-1-ylidene)acetate?
ethyl 2-(6,7-dimethoxy-3-methyl-3,4-dihydro-2H-isoquinolin-1-ylidene)acetate has a molecular weight of 291.35 g/mol, XLogP of 2.14, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(6,7-dimethoxy-3-methyl-3,4-dihydro-2H-isoquinolin-1-ylidene)acetate is sourced from PubChem (CID 68615399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).