ethyl 2-(8-bromo-3,4-dihydro-1H-isoquinolin-2-yl)pyridine-3-carboxylate

C17H17BrN2O2 — CID 133471518

IUPACethyl 2-(8-bromo-3,4-dihydro-1H-isoquinolin-2-yl)pyridine-3-carboxylate
SMILESCCOC(=O)c1cccnc1N1CCc2cccc(Br)c2C1
InChIInChI=1S/C17H17BrN2O2/c1-2-22-17(21)13-6-4-9-19-16(13)20-10-8-12-5-3-7-15(18)14(12)11-20/h3-7,9H,2,8,10-11H2,1H3
InChIKeySYEVAFMRJRVTLI-UHFFFAOYSA-N
MW361.24 g/mol
LogP3.58
Rot. Bonds3

About ethyl 2-(8-bromo-3,4-dihydro-1H-isoquinolin-2-yl)pyridine-3-carboxylate

ethyl 2-(8-bromo-3,4-dihydro-1H-isoquinolin-2-yl)pyridine-3-carboxylate (PubChem CID 133471518) has the molecular formula C17H17BrN2O2 and a molecular weight of 361.24 g/mol. Its IUPAC name is ethyl 2-(8-bromo-3,4-dihydro-1H-isoquinolin-2-yl)pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(8-bromo-3,4-dihydro-1H-isoquinolin-2-yl)pyridine-3-carboxylate
PubChem CID133471518
Molecular FormulaC17H17BrN2O2
Molecular Weight361.24 g/mol
Exact Mass360.05
IUPAC Nameethyl 2-(8-bromo-3,4-dihydro-1H-isoquinolin-2-yl)pyridine-3-carboxylate
SMILESCCOC(=O)c1cccnc1N1CCc2cccc(Br)c2C1
InChIInChI=1S/C17H17BrN2O2/c1-2-22-17(21)13-6-4-9-19-16(13)20-10-8-12-5-3-7-15(18)14(12)11-20/h3-7,9H,2,8,10-11H2,1H3
InChIKeySYEVAFMRJRVTLI-UHFFFAOYSA-N
XLogP3.58
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.24
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-[4-(4-bromobenzoyl)piperazin-1-yl]pyridine-3-carboxylate
CID 133469644
ethyl 2-(3-fluoropyrrolidin-1-yl)pyridine-3-carboxylate
CID 123284983
ethyl 2-[4-(2,6-difluorobenzoyl)piperazin-1-yl]pyridine-3-carboxylate
CID 133470034
ethyl 2-(4-ethoxycarbonylpiperidin-1-yl)pyridine-3-carboxylate
CID 71741541
8-bromo-2-(4-methyl-3-nitro-2-pyridinyl)-3,4-dihydro-1H-isoquinoline
CID 133309081
ethyl 2-[4-[(6-methyl-2-pyridinyl)oxy]piperidin-1-yl]pyridine-3-carboxylate
CID 99617166
ethyl 2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]pyridine-3-carboxylate
CID 63309811
propan-2-yl 2-(7-ethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyridine-3-carboxylate
CID 133469086
2-ethoxyethyl 2-pyrrolidin-1-ylpyridine-3-carboxylate
CID 55569349
ethyl 2-(4-anilinopiperidin-1-yl)pyridine-3-carboxylate
CID 133468930
ethyl 2-(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-nitropyridine-4-carboxylate
CID 133450637
2-(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)pyridine-3-carboxamide
CID 61015190

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(8-bromo-3,4-dihydro-1H-isoquinolin-2-yl)pyridine-3-carboxylate?
The IUPAC name of ethyl 2-(8-bromo-3,4-dihydro-1H-isoquinolin-2-yl)pyridine-3-carboxylate (CID 133471518) is ethyl 2-(8-bromo-3,4-dihydro-1H-isoquinolin-2-yl)pyridine-3-carboxylate.
What is the SMILES notation for ethyl 2-(8-bromo-3,4-dihydro-1H-isoquinolin-2-yl)pyridine-3-carboxylate?
The canonical SMILES for ethyl 2-(8-bromo-3,4-dihydro-1H-isoquinolin-2-yl)pyridine-3-carboxylate is CCOC(=O)c1cccnc1N1CCc2cccc(Br)c2C1.
What is the InChIKey of ethyl 2-(8-bromo-3,4-dihydro-1H-isoquinolin-2-yl)pyridine-3-carboxylate?
The InChIKey is SYEVAFMRJRVTLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN2O2/c1-2-22-17(21)13-6-4-9-19-16(13)20-10-8-12-5-3-7-15(18)14(12)11-20/h3-7,9H,2,8,10-11H2,1H3.
What are the key properties of ethyl 2-(8-bromo-3,4-dihydro-1H-isoquinolin-2-yl)pyridine-3-carboxylate?
ethyl 2-(8-bromo-3,4-dihydro-1H-isoquinolin-2-yl)pyridine-3-carboxylate has a molecular weight of 361.24 g/mol, XLogP of 3.58, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(8-bromo-3,4-dihydro-1H-isoquinolin-2-yl)pyridine-3-carboxylate is sourced from PubChem (CID 133471518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).