2-O-ethyl 1-O-methyl 7-bromo-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate

C14H16BrNO4 — CID 15171948

IUPAC2-O-ethyl 1-O-methyl 7-bromo-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate
SMILESCCOC(=O)N1CCc2ccc(Br)cc2C1C(=O)OC
InChIInChI=1S/C14H16BrNO4/c1-3-20-14(18)16-7-6-9-4-5-10(15)8-11(9)12(16)13(17)19-2/h4-5,8,12H,3,6-7H2,1-2H3
InChIKeyORRATUOAHJOILX-UHFFFAOYSA-N
MW342.19 g/mol
LogP2.68
Rot. Bonds2

About 2-O-ethyl 1-O-methyl 7-bromo-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate

2-O-ethyl 1-O-methyl 7-bromo-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate (PubChem CID 15171948) has the molecular formula C14H16BrNO4 and a molecular weight of 342.19 g/mol. Its IUPAC name is 2-O-ethyl 1-O-methyl 7-bromo-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-ethyl 1-O-methyl 7-bromo-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate
PubChem CID15171948
Molecular FormulaC14H16BrNO4
Molecular Weight342.19 g/mol
Exact Mass341.03
IUPAC Name2-O-ethyl 1-O-methyl 7-bromo-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate
SMILESCCOC(=O)N1CCc2ccc(Br)cc2C1C(=O)OC
InChIInChI=1S/C14H16BrNO4/c1-3-20-14(18)16-7-6-9-4-5-10(15)8-11(9)12(16)13(17)19-2/h4-5,8,12H,3,6-7H2,1-2H3
InChIKeyORRATUOAHJOILX-UHFFFAOYSA-N
XLogP2.68
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.19
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-O-ethyl 1-O-methyl 7-bromo-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate with MolForge

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Related Compounds

7-bromo-1-methoxycarbonyl-3,4-dihydro-1H-isoquinoline-2-carboxylic acid;ethane
CID 67942184
2-O-tert-butyl 1-O-ethyl 7-hydroxy-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate
CID 69059960
methyl 7-bromo-2-[(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]-3,4-dihydro-1H-isoquinoline-1-carboxylate
CID 166337465
ethyl 7-methoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 110289304
1-O-methyl 2-O-(2-methylpropyl) 6-methoxy-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate
CID 68500018
diethyl 6-(diethoxyphosphorylmethyl)-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate
CID 15171954
methyl 1-(1H-benzimidazol-2-ylmethylcarbamoyl)-7-bromo-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 71794227
ethyl (1S)-1-ethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 122202729
2-O-tert-butyl 1-O-ethyl 6-methoxy-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate
CID 118622757
ethyl 1-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 10106025
2-O-tert-butyl 1-O-ethyl (1R)-6-hydroxy-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate
CID 124566758
tert-butyl 7-bromo-1-(2-oxo-2-propan-2-yloxyethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 101422691

Frequently Asked Questions

What is the IUPAC name of 2-O-ethyl 1-O-methyl 7-bromo-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate?
The IUPAC name of 2-O-ethyl 1-O-methyl 7-bromo-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate (CID 15171948) is 2-O-ethyl 1-O-methyl 7-bromo-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate.
What is the SMILES notation for 2-O-ethyl 1-O-methyl 7-bromo-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate?
The canonical SMILES for 2-O-ethyl 1-O-methyl 7-bromo-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate is CCOC(=O)N1CCc2ccc(Br)cc2C1C(=O)OC.
What is the InChIKey of 2-O-ethyl 1-O-methyl 7-bromo-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate?
The InChIKey is ORRATUOAHJOILX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrNO4/c1-3-20-14(18)16-7-6-9-4-5-10(15)8-11(9)12(16)13(17)19-2/h4-5,8,12H,3,6-7H2,1-2H3.
What are the key properties of 2-O-ethyl 1-O-methyl 7-bromo-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate?
2-O-ethyl 1-O-methyl 7-bromo-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate has a molecular weight of 342.19 g/mol, XLogP of 2.68, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-ethyl 1-O-methyl 7-bromo-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate is sourced from PubChem (CID 15171948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).