6,7-dimethoxy-1-[(E)-2-(2,3,4-trimethoxyphenyl)ethenyl]-3,4-dihydroisoquinoline

C22H25NO5 — CID 6053171

IUPAC6,7-dimethoxy-1-[(E)-2-(2,3,4-trimethoxyphenyl)ethenyl]-3,4-dihydroisoquinoline
SMILESCOc1cc2c(cc1OC)C(/C=C/c1ccc(OC)c(OC)c1OC)=NCC2
InChIInChI=1S/C22H25NO5/c1-24-18-9-7-14(21(27-4)22(18)28-5)6-8-17-16-13-20(26-3)19(25-2)12-15(16)10-11-23-17/h6-9,12-13H,10-11H2,1-5H3/b8-6+
InChIKeyXIULZVUCPFGLEB-SOFGYWHQSA-N
MW383.44 g/mol
LogP3.79
Rot. Bonds7

About 6,7-dimethoxy-1-[(E)-2-(2,3,4-trimethoxyphenyl)ethenyl]-3,4-dihydroisoquinoline

6,7-dimethoxy-1-[(E)-2-(2,3,4-trimethoxyphenyl)ethenyl]-3,4-dihydroisoquinoline (PubChem CID 6053171) has the molecular formula C22H25NO5 and a molecular weight of 383.44 g/mol. Its IUPAC name is 6,7-dimethoxy-1-[(E)-2-(2,3,4-trimethoxyphenyl)ethenyl]-3,4-dihydroisoquinoline.

Molecular Properties

Compound Name6,7-dimethoxy-1-[(E)-2-(2,3,4-trimethoxyphenyl)ethenyl]-3,4-dihydroisoquinoline
PubChem CID6053171
Molecular FormulaC22H25NO5
Molecular Weight383.44 g/mol
Exact Mass383.17
IUPAC Name6,7-dimethoxy-1-[(E)-2-(2,3,4-trimethoxyphenyl)ethenyl]-3,4-dihydroisoquinoline
SMILESCOc1cc2c(cc1OC)C(/C=C/c1ccc(OC)c(OC)c1OC)=NCC2
InChIInChI=1S/C22H25NO5/c1-24-18-9-7-14(21(27-4)22(18)28-5)6-8-17-16-13-20(26-3)19(25-2)12-15(16)10-11-23-17/h6-9,12-13H,10-11H2,1-5H3/b8-6+
InChIKeyXIULZVUCPFGLEB-SOFGYWHQSA-N
XLogP3.79
TPSA58.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.44
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxy-1-[(E)-2-(2,3,4-trimethoxyphenyl)ethenyl]-3,4-dihydroisoquinoline?
The IUPAC name of 6,7-dimethoxy-1-[(E)-2-(2,3,4-trimethoxyphenyl)ethenyl]-3,4-dihydroisoquinoline (CID 6053171) is 6,7-dimethoxy-1-[(E)-2-(2,3,4-trimethoxyphenyl)ethenyl]-3,4-dihydroisoquinoline.
What is the SMILES notation for 6,7-dimethoxy-1-[(E)-2-(2,3,4-trimethoxyphenyl)ethenyl]-3,4-dihydroisoquinoline?
The canonical SMILES for 6,7-dimethoxy-1-[(E)-2-(2,3,4-trimethoxyphenyl)ethenyl]-3,4-dihydroisoquinoline is COc1cc2c(cc1OC)C(/C=C/c1ccc(OC)c(OC)c1OC)=NCC2.
What is the InChIKey of 6,7-dimethoxy-1-[(E)-2-(2,3,4-trimethoxyphenyl)ethenyl]-3,4-dihydroisoquinoline?
The InChIKey is XIULZVUCPFGLEB-SOFGYWHQSA-N. The full InChI is InChI=1S/C22H25NO5/c1-24-18-9-7-14(21(27-4)22(18)28-5)6-8-17-16-13-20(26-3)19(25-2)12-15(16)10-11-23-17/h6-9,12-13H,10-11H2,1-5H3/b8-6+.
What are the key properties of 6,7-dimethoxy-1-[(E)-2-(2,3,4-trimethoxyphenyl)ethenyl]-3,4-dihydroisoquinoline?
6,7-dimethoxy-1-[(E)-2-(2,3,4-trimethoxyphenyl)ethenyl]-3,4-dihydroisoquinoline has a molecular weight of 383.44 g/mol, XLogP of 3.79, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethoxy-1-[(E)-2-(2,3,4-trimethoxyphenyl)ethenyl]-3,4-dihydroisoquinoline is sourced from PubChem (CID 6053171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).