ethyl 1-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate

C22H24BrNO6 — CID 102479776

IUPACethyl 1-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCCOC(=O)N1CCc2cc(OC)c(OC)cc2C1Cc1cc2c(cc1Br)OCO2
InChIInChI=1S/C22H24BrNO6/c1-4-28-22(25)24-6-5-13-8-18(26-2)19(27-3)10-15(13)17(24)7-14-9-20-21(11-16(14)23)30-12-29-20/h8-11,17H,4-7,12H2,1-3H3
InChIKeyJKYCEZKTPDUIBT-UHFFFAOYSA-N
MW478.34 g/mol
LogP4.49
Rot. Bonds5

About ethyl 1-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate

ethyl 1-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 102479776) has the molecular formula C22H24BrNO6 and a molecular weight of 478.34 g/mol. Its IUPAC name is ethyl 1-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID102479776
Molecular FormulaC22H24BrNO6
Molecular Weight478.34 g/mol
Exact Mass477.08
IUPAC Nameethyl 1-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCCOC(=O)N1CCc2cc(OC)c(OC)cc2C1Cc1cc2c(cc1Br)OCO2
InChIInChI=1S/C22H24BrNO6/c1-4-28-22(25)24-6-5-13-8-18(26-2)19(27-3)10-15(13)17(24)7-14-9-20-21(11-16(14)23)30-12-29-20/h8-11,17H,4-7,12H2,1-3H3
InChIKeyJKYCEZKTPDUIBT-UHFFFAOYSA-N
XLogP4.49
TPSA66.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.34
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 1-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate with MolForge

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Related Compounds

ethyl (1S)-1-ethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 122202729
ethyl (1R)-6-methoxy-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-7-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 9498962
ethyl (1R)-7-hydroxy-1-[(4-hydroxyphenyl)methyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 7055271
(1S)-1-(1,3-benzodioxol-5-ylmethyl)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline
CID 56683488
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
ethyl 4-[[2-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate
CID 6002540
1-[(1S)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 10430189
1-O-methyl 2-O-(2-methylpropyl) 6-[(6-bromo-1,3-benzodioxol-5-yl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate
CID 68502393
prop-2-enyl (1S)-6,7-dimethoxy-1-(2-oxobut-3-enyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;prop-2-enyl (1R)-6,7-dimethoxy-1-(2-oxobut-3-enyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;sulfane
CID 161386533
ethyl 4-[[2-(5-bromofuran-2-carbonyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate
CID 4204774
methyl 5-[(2-bromo-4-methoxy-5-phenylmethoxyphenyl)methyl]-9-methoxy-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline-6-carboxylate
CID 11387538
2-[6,7-dimethoxy-2-(pyrimidine-5-carbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
CID 120538516

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of ethyl 1-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 102479776) is ethyl 1-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for ethyl 1-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for ethyl 1-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate is CCOC(=O)N1CCc2cc(OC)c(OC)cc2C1Cc1cc2c(cc1Br)OCO2.
What is the InChIKey of ethyl 1-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is JKYCEZKTPDUIBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24BrNO6/c1-4-28-22(25)24-6-5-13-8-18(26-2)19(27-3)10-15(13)17(24)7-14-9-20-21(11-16(14)23)30-12-29-20/h8-11,17H,4-7,12H2,1-3H3.
What are the key properties of ethyl 1-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate?
ethyl 1-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 478.34 g/mol, XLogP of 4.49, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 102479776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).