ethyl 8-bromo-6,7-dimethoxy-1-(3-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate

C21H24BrNO5 — CID 71606022

IUPACethyl 8-bromo-6,7-dimethoxy-1-(3-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCCOC(=O)N1CCc2cc(OC)c(OC)c(Br)c2C1c1cccc(OC)c1
InChIInChI=1S/C21H24BrNO5/c1-5-28-21(24)23-10-9-13-12-16(26-3)20(27-4)18(22)17(13)19(23)14-7-6-8-15(11-14)25-2/h6-8,11-12,19H,5,9-10H2,1-4H3
InChIKeyGFVXXJKGABPTOC-UHFFFAOYSA-N
MW450.33 g/mol
LogP4.58
Rot. Bonds5

About ethyl 8-bromo-6,7-dimethoxy-1-(3-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate

ethyl 8-bromo-6,7-dimethoxy-1-(3-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 71606022) has the molecular formula C21H24BrNO5 and a molecular weight of 450.33 g/mol. Its IUPAC name is ethyl 8-bromo-6,7-dimethoxy-1-(3-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nameethyl 8-bromo-6,7-dimethoxy-1-(3-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID71606022
Molecular FormulaC21H24BrNO5
Molecular Weight450.33 g/mol
Exact Mass449.08
IUPAC Nameethyl 8-bromo-6,7-dimethoxy-1-(3-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCCOC(=O)N1CCc2cc(OC)c(OC)c(Br)c2C1c1cccc(OC)c1
InChIInChI=1S/C21H24BrNO5/c1-5-28-21(24)23-10-9-13-12-16(26-3)20(27-4)18(22)17(13)19(23)14-7-6-8-15(11-14)25-2/h6-8,11-12,19H,5,9-10H2,1-4H3
InChIKeyGFVXXJKGABPTOC-UHFFFAOYSA-N
XLogP4.58
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.33
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 8-bromo-6,7-dimethoxy-1-(3-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate with MolForge

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Related Compounds

ethyl 7-methoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 110289304
methyl 2-(3-methoxyphenyl)-3-oxopyrrolidine-1-carboxylate
CID 11482053
ethyl 1-(3,4-dimethoxyphenyl)-7-nitro-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 10596295
benzyl 1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 122204910
ethyl 6,7,8,13-tetramethoxy-2-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8,10(15),11,13-hexaene-2-carboxylate
CID 71606930
ethyl (1S)-1-ethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 122202729
2-O-ethyl 1-O-methyl 7-bromo-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate
CID 15171948
1-[1-(3-bromophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 3113915
[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-(3-methoxyphenyl)methanone
CID 992902
ethyl (12S)-18,19-dimethoxy-5,7-dioxa-13-azapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(20),2,4(8),9,16,18-hexaene-13-carboxylate
CID 56663135
methyl (1S)-1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 7450865
1-[6,7-dimethoxy-1-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]pentan-1-one
CID 46095278

Frequently Asked Questions

What is the IUPAC name of ethyl 8-bromo-6,7-dimethoxy-1-(3-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of ethyl 8-bromo-6,7-dimethoxy-1-(3-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 71606022) is ethyl 8-bromo-6,7-dimethoxy-1-(3-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for ethyl 8-bromo-6,7-dimethoxy-1-(3-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for ethyl 8-bromo-6,7-dimethoxy-1-(3-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate is CCOC(=O)N1CCc2cc(OC)c(OC)c(Br)c2C1c1cccc(OC)c1.
What is the InChIKey of ethyl 8-bromo-6,7-dimethoxy-1-(3-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is GFVXXJKGABPTOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrNO5/c1-5-28-21(24)23-10-9-13-12-16(26-3)20(27-4)18(22)17(13)19(23)14-7-6-8-15(11-14)25-2/h6-8,11-12,19H,5,9-10H2,1-4H3.
What are the key properties of ethyl 8-bromo-6,7-dimethoxy-1-(3-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
ethyl 8-bromo-6,7-dimethoxy-1-(3-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 450.33 g/mol, XLogP of 4.58, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-bromo-6,7-dimethoxy-1-(3-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 71606022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).