ethyl 6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-1-carboxylate

C14H19NO4 — CID 13406909

IUPACethyl 6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-1-carboxylate
SMILESCCOC(=O)C1NCCc2cc(OC)c(OC)cc21
InChIInChI=1S/C14H19NO4/c1-4-19-14(16)13-10-8-12(18-3)11(17-2)7-9(10)5-6-15-13/h7-8,13,15H,4-6H2,1-3H3
InChIKeyXPAWRVKFFVLAKU-UHFFFAOYSA-N
MW265.31 g/mol
LogP1.45
Rot. Bonds4

About ethyl 6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-1-carboxylate

ethyl 6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-1-carboxylate (PubChem CID 13406909) has the molecular formula C14H19NO4 and a molecular weight of 265.31 g/mol. Its IUPAC name is ethyl 6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-1-carboxylate.

Molecular Properties

Compound Nameethyl 6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-1-carboxylate
PubChem CID13406909
Molecular FormulaC14H19NO4
Molecular Weight265.31 g/mol
Exact Mass265.13
IUPAC Nameethyl 6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-1-carboxylate
SMILESCCOC(=O)C1NCCc2cc(OC)c(OC)cc21
InChIInChI=1S/C14H19NO4/c1-4-19-14(16)13-10-8-12(18-3)11(17-2)7-9(10)5-6-15-13/h7-8,13,15H,4-6H2,1-3H3
InChIKeyXPAWRVKFFVLAKU-UHFFFAOYSA-N
XLogP1.45
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 6-hydroxy-1,2,3,4-tetrahydroisoquinoline-1-carboxylate
CID 10242614
ethyl (1R)-6-bromo-1,2,3,4-tetrahydroisoquinoline-1-carboxylate
CID 86335904
ethyl 7-(hydroxymethyl)-6-methyl-1,2,3,4-tetrahydroisoquinoline-1-carboxylate
CID 121405997
2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)acetohydrazide
CID 14640866
1,3-bis(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)propan-2-one
CID 54506652
(1S)-1-ethyl-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
CID 12665035
(1S)-7,8-dimethoxy-N-methyl-2,3,4,5-tetrahydro-1H-2-benzazepine-1-carboxamide
CID 928677
7-ethoxy-6-methoxy-1-(2,4,5-trimethylphenyl)-1,2,3,4-tetrahydroisoquinoline
CID 5135970
1-[(1R)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]-3,3-dimethylbutan-2-one
CID 102058365
1-(3,4-dimethoxyphenyl)-6-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)hexane-1,6-dione
CID 56609671
(1S)-1-tert-butyl-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
CID 42056014
2-[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]ethanol
CID 7157311

Frequently Asked Questions

What is the IUPAC name of ethyl 6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-1-carboxylate?
The IUPAC name of ethyl 6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-1-carboxylate (CID 13406909) is ethyl 6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-1-carboxylate.
What is the SMILES notation for ethyl 6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-1-carboxylate?
The canonical SMILES for ethyl 6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-1-carboxylate is CCOC(=O)C1NCCc2cc(OC)c(OC)cc21.
What is the InChIKey of ethyl 6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-1-carboxylate?
The InChIKey is XPAWRVKFFVLAKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4/c1-4-19-14(16)13-10-8-12(18-3)11(17-2)7-9(10)5-6-15-13/h7-8,13,15H,4-6H2,1-3H3.
What are the key properties of ethyl 6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-1-carboxylate?
ethyl 6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-1-carboxylate has a molecular weight of 265.31 g/mol, XLogP of 1.45, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-1-carboxylate is sourced from PubChem (CID 13406909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).