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

C12H15NO2 — CID 130041121

IUPACmethyl 3-methyl-1,2,3,4-tetrahydroisoquinoline-5-carboxylate
SMILESCOC(=O)c1cccc2c1CC(C)NC2
InChIInChI=1S/C12H15NO2/c1-8-6-11-9(7-13-8)4-3-5-10(11)12(14)15-2/h3-5,8,13H,6-7H2,1-2H3
InChIKeyRRDXDIICQQCJHA-UHFFFAOYSA-N
MW205.26 g/mol
LogP1.51
Rot. Bonds1

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

methyl 3-methyl-1,2,3,4-tetrahydroisoquinoline-5-carboxylate (PubChem CID 130041121) has the molecular formula C12H15NO2 and a molecular weight of 205.26 g/mol. Its IUPAC name is methyl 3-methyl-1,2,3,4-tetrahydroisoquinoline-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-methyl-1,2,3,4-tetrahydroisoquinoline-5-carboxylate
PubChem CID130041121
Molecular FormulaC12H15NO2
Molecular Weight205.26 g/mol
Exact Mass205.11
IUPAC Namemethyl 3-methyl-1,2,3,4-tetrahydroisoquinoline-5-carboxylate
SMILESCOC(=O)c1cccc2c1CC(C)NC2
InChIInChI=1S/C12H15NO2/c1-8-6-11-9(7-13-8)4-3-5-10(11)12(14)15-2/h3-5,8,13H,6-7H2,1-2H3
InChIKeyRRDXDIICQQCJHA-UHFFFAOYSA-N
XLogP1.51
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 ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-3-methyl-1,2,3,4-tetrahydroisoquinoline-5-carboxamide
CID 131036761
3-methyl-1,2,3,4-tetrahydroisoquinolin-5-ol
CID 115063736
(3S)-3-methyl-1,2,3,4-tetrahydroisoquinoline-8-carboxylic acid
CID 130904182
methyl 1,2,3,4-tetrahydroisoquinoline-8-carboxylate
CID 45074001
(3R)-3,5-dimethyl-1,2,3,4-tetrahydroisoquinoline
CID 35700262
3-methyl-1,2,3,4-tetrahydroisoquinoline-8-carboxamide
CID 130041063
dimethyl 5,6,7,8-tetrahydronaphthalene-1,7-dicarboxylate
CID 134459821
methyl 1-propyl-2,3,3a,4,9,9a-hexahydrobenzo[f]indole-5-carboxylate
CID 70093731
methyl spiro[1,3-dihydroindene-2,3'-pyrrolidine]-4-carboxylate
CID 134459797
methyl 1-amino-1,2,3,4-tetrahydroisoquinoline-8-carboxylate
CID 154145371
methyl 9H-xanthene-1-carboxylate
CID 66809757
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060

Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-1,2,3,4-tetrahydroisoquinoline-5-carboxylate?
The IUPAC name of methyl 3-methyl-1,2,3,4-tetrahydroisoquinoline-5-carboxylate (CID 130041121) is methyl 3-methyl-1,2,3,4-tetrahydroisoquinoline-5-carboxylate.
What is the SMILES notation for methyl 3-methyl-1,2,3,4-tetrahydroisoquinoline-5-carboxylate?
The canonical SMILES for methyl 3-methyl-1,2,3,4-tetrahydroisoquinoline-5-carboxylate is COC(=O)c1cccc2c1CC(C)NC2.
What is the InChIKey of methyl 3-methyl-1,2,3,4-tetrahydroisoquinoline-5-carboxylate?
The InChIKey is RRDXDIICQQCJHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2/c1-8-6-11-9(7-13-8)4-3-5-10(11)12(14)15-2/h3-5,8,13H,6-7H2,1-2H3.
What are the key properties of methyl 3-methyl-1,2,3,4-tetrahydroisoquinoline-5-carboxylate?
methyl 3-methyl-1,2,3,4-tetrahydroisoquinoline-5-carboxylate has a molecular weight of 205.26 g/mol, XLogP of 1.51, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-1,2,3,4-tetrahydroisoquinoline-5-carboxylate is sourced from PubChem (CID 130041121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).