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

C13H17NO4 — CID 5301401

IUPACmethyl 6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylate
SMILESCOC(=O)C1Cc2cc(OC)c(OC)cc2CN1
InChIInChI=1S/C13H17NO4/c1-16-11-5-8-4-10(13(15)18-3)14-7-9(8)6-12(11)17-2/h5-6,10,14H,4,7H2,1-3H3
InChIKeyXAVYTZMVMTXAEC-UHFFFAOYSA-N
MW251.28 g/mol
LogP0.89
Rot. Bonds3

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

methyl 6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylate (PubChem CID 5301401) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is methyl 6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylate
PubChem CID5301401
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Namemethyl 6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylate
SMILESCOC(=O)C1Cc2cc(OC)c(OC)cc2CN1
InChIInChI=1S/C13H17NO4/c1-16-11-5-8-4-10(13(15)18-3)14-7-9(8)6-12(11)17-2/h5-6,10,14H,4,7H2,1-3H3
InChIKeyXAVYTZMVMTXAEC-UHFFFAOYSA-N
XLogP0.89
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylate?
The IUPAC name of methyl 6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylate (CID 5301401) is methyl 6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylate.
What is the SMILES notation for methyl 6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylate?
The canonical SMILES for methyl 6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylate is COC(=O)C1Cc2cc(OC)c(OC)cc2CN1.
What is the InChIKey of methyl 6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylate?
The InChIKey is XAVYTZMVMTXAEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-16-11-5-8-4-10(13(15)18-3)14-7-9(8)6-12(11)17-2/h5-6,10,14H,4,7H2,1-3H3.
What are the key properties of methyl 6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylate?
methyl 6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylate has a molecular weight of 251.28 g/mol, XLogP of 0.89, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylate is sourced from PubChem (CID 5301401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).