methyl 2,5-dimethyl-3,4-dihydro-1H-isoquinoline-4-carboxylate

C13H17NO2 — CID 82585279

IUPACmethyl 2,5-dimethyl-3,4-dihydro-1H-isoquinoline-4-carboxylate
SMILESCOC(=O)C1CN(C)Cc2cccc(C)c21
InChIInChI=1S/C13H17NO2/c1-9-5-4-6-10-7-14(2)8-11(12(9)10)13(15)16-3/h4-6,11H,7-8H2,1-3H3
InChIKeyLFEPBAYCTRYJQJ-UHFFFAOYSA-N
MW219.28 g/mol
LogP1.70
Rot. Bonds1

About methyl 2,5-dimethyl-3,4-dihydro-1H-isoquinoline-4-carboxylate

methyl 2,5-dimethyl-3,4-dihydro-1H-isoquinoline-4-carboxylate (PubChem CID 82585279) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is methyl 2,5-dimethyl-3,4-dihydro-1H-isoquinoline-4-carboxylate.

Molecular Properties

Compound Namemethyl 2,5-dimethyl-3,4-dihydro-1H-isoquinoline-4-carboxylate
PubChem CID82585279
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Namemethyl 2,5-dimethyl-3,4-dihydro-1H-isoquinoline-4-carboxylate
SMILESCOC(=O)C1CN(C)Cc2cccc(C)c21
InChIInChI=1S/C13H17NO2/c1-9-5-4-6-10-7-14(2)8-11(12(9)10)13(15)16-3/h4-6,11H,7-8H2,1-3H3
InChIKeyLFEPBAYCTRYJQJ-UHFFFAOYSA-N
XLogP1.70
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 8-methyl-1,2,3,4-tetrahydronaphthalene-1-carboxylate
CID 12778765
methyl 5-methyl-1,2,3,4-tetrahydroisoquinoline-4-carboxylate
CID 82585288
2,5-dimethyl-4-phenyl-3,4-dihydro-1H-isoquinoline
CID 71450608
methyl 3-chloro-4-methyl-2,3-dihydro-1H-indene-1-carboxylate
CID 144594436
methyl 2-methyl-7-propan-2-yl-3,4-dihydro-1H-isoquinoline-4-carboxylate
CID 82585281
(4S)-4-(4-fluorophenyl)-2,5-dimethyl-3,4-dihydro-1H-isoquinoline
CID 71497428
methyl 7-methyl-3-oxo-1,2-dihydroindene-1-carboxylate
CID 121009125
2,5-dimethyl-4-naphthalen-2-yl-3,4-dihydro-1H-isoquinoline
CID 68993738
5-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-4-ol
CID 122504635
dimethyl (4S,9R)-4,5,9,10-tetrahydropyrene-4,9-dicarboxylate
CID 102370718
methoxymethane;methyl 2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 91129001
methyl (7S)-bicyclo[4.2.0]octa-1,3,5-triene-7-carboxylate
CID 124511173

Frequently Asked Questions

What is the IUPAC name of methyl 2,5-dimethyl-3,4-dihydro-1H-isoquinoline-4-carboxylate?
The IUPAC name of methyl 2,5-dimethyl-3,4-dihydro-1H-isoquinoline-4-carboxylate (CID 82585279) is methyl 2,5-dimethyl-3,4-dihydro-1H-isoquinoline-4-carboxylate.
What is the SMILES notation for methyl 2,5-dimethyl-3,4-dihydro-1H-isoquinoline-4-carboxylate?
The canonical SMILES for methyl 2,5-dimethyl-3,4-dihydro-1H-isoquinoline-4-carboxylate is COC(=O)C1CN(C)Cc2cccc(C)c21.
What is the InChIKey of methyl 2,5-dimethyl-3,4-dihydro-1H-isoquinoline-4-carboxylate?
The InChIKey is LFEPBAYCTRYJQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2/c1-9-5-4-6-10-7-14(2)8-11(12(9)10)13(15)16-3/h4-6,11H,7-8H2,1-3H3.
What are the key properties of methyl 2,5-dimethyl-3,4-dihydro-1H-isoquinoline-4-carboxylate?
methyl 2,5-dimethyl-3,4-dihydro-1H-isoquinoline-4-carboxylate has a molecular weight of 219.28 g/mol, XLogP of 1.70, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,5-dimethyl-3,4-dihydro-1H-isoquinoline-4-carboxylate is sourced from PubChem (CID 82585279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).