ethyl 8,9-dimethoxy-2-methylidene-1,5,6,10b-tetrahydro-[1,2]oxazolo[3,2-a]isoquinoline-1-carboxylate

C17H21NO5 — CID 134932333

IUPACethyl 8,9-dimethoxy-2-methylidene-1,5,6,10b-tetrahydro-[1,2]oxazolo[3,2-a]isoquinoline-1-carboxylate
SMILESC=C1ON2CCc3cc(OC)c(OC)cc3C2C1C(=O)OCC
InChIInChI=1S/C17H21NO5/c1-5-22-17(19)15-10(2)23-18-7-6-11-8-13(20-3)14(21-4)9-12(11)16(15)18/h8-9,15-16H,2,5-7H2,1,3-4H3
InChIKeyQDIHLBGSPLLPJT-UHFFFAOYSA-N
MW319.36 g/mol
LogP2.24
Rot. Bonds4

About ethyl 8,9-dimethoxy-2-methylidene-1,5,6,10b-tetrahydro-[1,2]oxazolo[3,2-a]isoquinoline-1-carboxylate

ethyl 8,9-dimethoxy-2-methylidene-1,5,6,10b-tetrahydro-[1,2]oxazolo[3,2-a]isoquinoline-1-carboxylate (PubChem CID 134932333) has the molecular formula C17H21NO5 and a molecular weight of 319.36 g/mol. Its IUPAC name is ethyl 8,9-dimethoxy-2-methylidene-1,5,6,10b-tetrahydro-[1,2]oxazolo[3,2-a]isoquinoline-1-carboxylate.

Molecular Properties

Compound Nameethyl 8,9-dimethoxy-2-methylidene-1,5,6,10b-tetrahydro-[1,2]oxazolo[3,2-a]isoquinoline-1-carboxylate
PubChem CID134932333
Molecular FormulaC17H21NO5
Molecular Weight319.36 g/mol
Exact Mass319.14
IUPAC Nameethyl 8,9-dimethoxy-2-methylidene-1,5,6,10b-tetrahydro-[1,2]oxazolo[3,2-a]isoquinoline-1-carboxylate
SMILESC=C1ON2CCc3cc(OC)c(OC)cc3C2C1C(=O)OCC
InChIInChI=1S/C17H21NO5/c1-5-22-17(19)15-10(2)23-18-7-6-11-8-13(20-3)14(21-4)9-12(11)16(15)18/h8-9,15-16H,2,5-7H2,1,3-4H3
InChIKeyQDIHLBGSPLLPJT-UHFFFAOYSA-N
XLogP2.24
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 8,9-dimethoxy-2-methylidene-1,5,6,10b-tetrahydro-[1,2]oxazolo[3,2-a]isoquinoline-1-carboxylate with MolForge

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Related Compounds

ethyl (1S)-1-ethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 122202729
ethyl 6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-1-carboxylate
CID 13406909
ethyl 2-amino-9,10-dimethoxy-4,6,7,11b-tetrahydro-1H-benzo[a]quinolizine-3-carboxylate
CID 59687294
(1S)-1-[(1S)-2-carbonochloridoyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl chloride
CID 101224182
ethyl 2-(6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)hexanoate;hydrochloride
CID 14798080
methyl (1S,11bR)-9,10-dimethoxy-4-oxo-1,2,3,6,7,11b-hexahydrobenzo[a]quinolizine-1-carboxylate
CID 15267630
diethyl (1R,3'R)-3'-(2-ethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl)-6,7-dimethoxy-2-prop-2-enoylspiro[3,4-dihydroisoquinoline-1,4'-cyclohexane]-1',1'-dicarboxylate
CID 90779330
2-(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)acetic acid
CID 3130309
ethyl 2-(6,7-dimethoxy-3,4-dihydro-1H-isochromen-1-yl)acetate
CID 132528258
ethyl 4-[(2,3-dimethoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carbonyl)amino]piperidine-1-carboxylate
CID 46247910
1-ethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-sulfonamide
CID 45378229
ethyl N-(5,6-dimethoxy-2,3-dihydro-1H-inden-1-yl)carbamate
CID 110399711

Frequently Asked Questions

What is the IUPAC name of ethyl 8,9-dimethoxy-2-methylidene-1,5,6,10b-tetrahydro-[1,2]oxazolo[3,2-a]isoquinoline-1-carboxylate?
The IUPAC name of ethyl 8,9-dimethoxy-2-methylidene-1,5,6,10b-tetrahydro-[1,2]oxazolo[3,2-a]isoquinoline-1-carboxylate (CID 134932333) is ethyl 8,9-dimethoxy-2-methylidene-1,5,6,10b-tetrahydro-[1,2]oxazolo[3,2-a]isoquinoline-1-carboxylate.
What is the SMILES notation for ethyl 8,9-dimethoxy-2-methylidene-1,5,6,10b-tetrahydro-[1,2]oxazolo[3,2-a]isoquinoline-1-carboxylate?
The canonical SMILES for ethyl 8,9-dimethoxy-2-methylidene-1,5,6,10b-tetrahydro-[1,2]oxazolo[3,2-a]isoquinoline-1-carboxylate is C=C1ON2CCc3cc(OC)c(OC)cc3C2C1C(=O)OCC.
What is the InChIKey of ethyl 8,9-dimethoxy-2-methylidene-1,5,6,10b-tetrahydro-[1,2]oxazolo[3,2-a]isoquinoline-1-carboxylate?
The InChIKey is QDIHLBGSPLLPJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO5/c1-5-22-17(19)15-10(2)23-18-7-6-11-8-13(20-3)14(21-4)9-12(11)16(15)18/h8-9,15-16H,2,5-7H2,1,3-4H3.
What are the key properties of ethyl 8,9-dimethoxy-2-methylidene-1,5,6,10b-tetrahydro-[1,2]oxazolo[3,2-a]isoquinoline-1-carboxylate?
ethyl 8,9-dimethoxy-2-methylidene-1,5,6,10b-tetrahydro-[1,2]oxazolo[3,2-a]isoquinoline-1-carboxylate has a molecular weight of 319.36 g/mol, XLogP of 2.24, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8,9-dimethoxy-2-methylidene-1,5,6,10b-tetrahydro-[1,2]oxazolo[3,2-a]isoquinoline-1-carboxylate is sourced from PubChem (CID 134932333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).