methyl 5-methyl-1,2,3,4-tetrahydroisoquinoline-4-carboxylate

C12H15NO2 — CID 82585288

IUPACmethyl 5-methyl-1,2,3,4-tetrahydroisoquinoline-4-carboxylate
SMILESCOC(=O)C1CNCc2cccc(C)c21
InChIInChI=1S/C12H15NO2/c1-8-4-3-5-9-6-13-7-10(11(8)9)12(14)15-2/h3-5,10,13H,6-7H2,1-2H3
InChIKeyHYLYAMYHZPCHBY-UHFFFAOYSA-N
MW205.26 g/mol
LogP1.35
Rot. Bonds1

About methyl 5-methyl-1,2,3,4-tetrahydroisoquinoline-4-carboxylate

methyl 5-methyl-1,2,3,4-tetrahydroisoquinoline-4-carboxylate (PubChem CID 82585288) has the molecular formula C12H15NO2 and a molecular weight of 205.26 g/mol. Its IUPAC name is methyl 5-methyl-1,2,3,4-tetrahydroisoquinoline-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-methyl-1,2,3,4-tetrahydroisoquinoline-4-carboxylate
PubChem CID82585288
Molecular FormulaC12H15NO2
Molecular Weight205.26 g/mol
Exact Mass205.11
IUPAC Namemethyl 5-methyl-1,2,3,4-tetrahydroisoquinoline-4-carboxylate
SMILESCOC(=O)C1CNCc2cccc(C)c21
InChIInChI=1S/C12H15NO2/c1-8-4-3-5-9-6-13-7-10(11(8)9)12(14)15-2/h3-5,10,13H,6-7H2,1-2H3
InChIKeyHYLYAMYHZPCHBY-UHFFFAOYSA-N
XLogP1.35
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.26
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 5-methyl-1,2,3,4-tetrahydroisoquinoline-4-carboxylate?
The IUPAC name of methyl 5-methyl-1,2,3,4-tetrahydroisoquinoline-4-carboxylate (CID 82585288) is methyl 5-methyl-1,2,3,4-tetrahydroisoquinoline-4-carboxylate.
What is the SMILES notation for methyl 5-methyl-1,2,3,4-tetrahydroisoquinoline-4-carboxylate?
The canonical SMILES for methyl 5-methyl-1,2,3,4-tetrahydroisoquinoline-4-carboxylate is COC(=O)C1CNCc2cccc(C)c21.
What is the InChIKey of methyl 5-methyl-1,2,3,4-tetrahydroisoquinoline-4-carboxylate?
The InChIKey is HYLYAMYHZPCHBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2/c1-8-4-3-5-9-6-13-7-10(11(8)9)12(14)15-2/h3-5,10,13H,6-7H2,1-2H3.
What are the key properties of methyl 5-methyl-1,2,3,4-tetrahydroisoquinoline-4-carboxylate?
methyl 5-methyl-1,2,3,4-tetrahydroisoquinoline-4-carboxylate has a molecular weight of 205.26 g/mol, XLogP of 1.35, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-methyl-1,2,3,4-tetrahydroisoquinoline-4-carboxylate is sourced from PubChem (CID 82585288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).