2-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-5-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-1,3,4-oxadiazole

C32H35N3O6 — CID 168679659

IUPAC2-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-5-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-1,3,4-oxadiazole
SMILESCOc1cc2c(cc1OC)CN(CCc1ccc(-c3nnc(/C=C/c4cc(OC)c(OC)c(OC)c4)o3)cc1)CC2
InChIInChI=1S/C32H35N3O6/c1-36-26-18-24-13-15-35(20-25(24)19-27(26)37-2)14-12-21-6-9-23(10-7-21)32-34-33-30(41-32)11-8-22-16-28(38-3)31(40-5)29(17-22)39-4/h6-11,16-19H,12-15,20H2,1-5H3/b11-8+
InChIKeyUZOFFAHSLWQYJI-DHZHZOJOSA-N
MW557.65 g/mol
LogP5.55
Rot. Bonds11

About 2-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-5-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-1,3,4-oxadiazole

2-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-5-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-1,3,4-oxadiazole (PubChem CID 168679659) has the molecular formula C32H35N3O6 and a molecular weight of 557.65 g/mol. Its IUPAC name is 2-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-5-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-5-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-1,3,4-oxadiazole
PubChem CID168679659
Molecular FormulaC32H35N3O6
Molecular Weight557.65 g/mol
Exact Mass557.25
IUPAC Name2-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-5-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-1,3,4-oxadiazole
SMILESCOc1cc2c(cc1OC)CN(CCc1ccc(-c3nnc(/C=C/c4cc(OC)c(OC)c(OC)c4)o3)cc1)CC2
InChIInChI=1S/C32H35N3O6/c1-36-26-18-24-13-15-35(20-25(24)19-27(26)37-2)14-12-21-6-9-23(10-7-21)32-34-33-30(41-32)11-8-22-16-28(38-3)31(40-5)29(17-22)39-4/h6-11,16-19H,12-15,20H2,1-5H3/b11-8+
InChIKeyUZOFFAHSLWQYJI-DHZHZOJOSA-N
XLogP5.55
TPSA88.31 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.65
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 2-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-5-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-1,3,4-oxadiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-5-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-1,3,4-oxadiazole?
The IUPAC name of 2-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-5-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-1,3,4-oxadiazole (CID 168679659) is 2-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-5-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-5-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-5-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-1,3,4-oxadiazole is COc1cc2c(cc1OC)CN(CCc1ccc(-c3nnc(/C=C/c4cc(OC)c(OC)c(OC)c4)o3)cc1)CC2.
What is the InChIKey of 2-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-5-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-1,3,4-oxadiazole?
The InChIKey is UZOFFAHSLWQYJI-DHZHZOJOSA-N. The full InChI is InChI=1S/C32H35N3O6/c1-36-26-18-24-13-15-35(20-25(24)19-27(26)37-2)14-12-21-6-9-23(10-7-21)32-34-33-30(41-32)11-8-22-16-28(38-3)31(40-5)29(17-22)39-4/h6-11,16-19H,12-15,20H2,1-5H3/b11-8+.
What are the key properties of 2-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-5-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-1,3,4-oxadiazole?
2-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-5-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-1,3,4-oxadiazole has a molecular weight of 557.65 g/mol, XLogP of 5.55, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-5-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-1,3,4-oxadiazole is sourced from PubChem (CID 168679659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).