methyl 8-methoxy-1,2,3,4-tetrahydroisoquinoline-7-carboxylate

C12H15NO3 — CID 84686653

IUPACmethyl 8-methoxy-1,2,3,4-tetrahydroisoquinoline-7-carboxylate
SMILESCOC(=O)c1ccc2c(c1OC)CNCC2
InChIInChI=1S/C12H15NO3/c1-15-11-9(12(14)16-2)4-3-8-5-6-13-7-10(8)11/h3-4,13H,5-7H2,1-2H3
InChIKeyZSNYEAXZVBFTQC-UHFFFAOYSA-N
MW221.26 g/mol
LogP1.13
Rot. Bonds2

About methyl 8-methoxy-1,2,3,4-tetrahydroisoquinoline-7-carboxylate

methyl 8-methoxy-1,2,3,4-tetrahydroisoquinoline-7-carboxylate (PubChem CID 84686653) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is methyl 8-methoxy-1,2,3,4-tetrahydroisoquinoline-7-carboxylate.

Molecular Properties

Compound Namemethyl 8-methoxy-1,2,3,4-tetrahydroisoquinoline-7-carboxylate
PubChem CID84686653
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Namemethyl 8-methoxy-1,2,3,4-tetrahydroisoquinoline-7-carboxylate
SMILESCOC(=O)c1ccc2c(c1OC)CNCC2
InChIInChI=1S/C12H15NO3/c1-15-11-9(12(14)16-2)4-3-8-5-6-13-7-10(8)11/h3-4,13H,5-7H2,1-2H3
InChIKeyZSNYEAXZVBFTQC-UHFFFAOYSA-N
XLogP1.13
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 1,2,3,4-tetrahydroisoquinoline-8-carboxylate
CID 45074001
dimethyl 2,3-dimethoxybenzene-1,4-dicarboxylate
CID 10682339
(7-methoxy-1,2,3,4-tetrahydroisoquinolin-8-yl) acetate
CID 11775678
methyl 1,2,3,4-tetrahydroisoquinoline-7-carboxylate
CID 10656920
dimethyl 2-methoxy-4-methylbenzene-1,3-dicarboxylate
CID 121010380
methyl 7-fluoro-1,2,3,4-tetrahydroisoquinoline-5-carboxylate
CID 138987651
7-O-tert-butyl 6-O-methyl 1,2,3,4-tetrahydroisoquinoline-6,7-dicarboxylate
CID 167735324
8-fluoro-7-methoxy-1,2,3,4-tetrahydroisoquinoline
CID 84657900
6,7-dimethoxy-5,8-dimethyl-1,2,3,4-tetrahydroisoquinoline
CID 59526473
5-methoxy-1,2,3,4-tetrahydroquinoline-6-carboxylic acid
CID 84675022
methyl 2-oxo-5,6,7,8-tetrahydro-1H-1,6-naphthyridine-3-carboxylate
CID 52987735
dimethyl naphthalene-1,4-dicarboxylate;naphthalene-1,4-dicarboxylic acid
CID 162019069

Frequently Asked Questions

What is the IUPAC name of methyl 8-methoxy-1,2,3,4-tetrahydroisoquinoline-7-carboxylate?
The IUPAC name of methyl 8-methoxy-1,2,3,4-tetrahydroisoquinoline-7-carboxylate (CID 84686653) is methyl 8-methoxy-1,2,3,4-tetrahydroisoquinoline-7-carboxylate.
What is the SMILES notation for methyl 8-methoxy-1,2,3,4-tetrahydroisoquinoline-7-carboxylate?
The canonical SMILES for methyl 8-methoxy-1,2,3,4-tetrahydroisoquinoline-7-carboxylate is COC(=O)c1ccc2c(c1OC)CNCC2.
What is the InChIKey of methyl 8-methoxy-1,2,3,4-tetrahydroisoquinoline-7-carboxylate?
The InChIKey is ZSNYEAXZVBFTQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3/c1-15-11-9(12(14)16-2)4-3-8-5-6-13-7-10(8)11/h3-4,13H,5-7H2,1-2H3.
What are the key properties of methyl 8-methoxy-1,2,3,4-tetrahydroisoquinoline-7-carboxylate?
methyl 8-methoxy-1,2,3,4-tetrahydroisoquinoline-7-carboxylate has a molecular weight of 221.26 g/mol, XLogP of 1.13, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-methoxy-1,2,3,4-tetrahydroisoquinoline-7-carboxylate is sourced from PubChem (CID 84686653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).