1-[(E)-2-(3,5-dimethoxy-4-phenylmethoxyphenyl)ethenyl]-7-methoxy-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline

C34H35NO5 — CID 121395825

IUPAC1-[(E)-2-(3,5-dimethoxy-4-phenylmethoxyphenyl)ethenyl]-7-methoxy-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline
SMILESCOc1cc2c(cc1OCc1ccccc1)CCNC2/C=C/c1cc(OC)c(OCc2ccccc2)c(OC)c1
InChIInChI=1S/C34H35NO5/c1-36-30-21-28-27(20-31(30)39-22-24-10-6-4-7-11-24)16-17-35-29(28)15-14-26-18-32(37-2)34(33(19-26)38-3)40-23-25-12-8-5-9-13-25/h4-15,18-21,29,35H,16-17,22-23H2,1-3H3/b15-14+
InChIKeyLVKUQKJAQQMSGJ-CCEZHUSRSA-N
MW537.66 g/mol
LogP6.77
Rot. Bonds11

About 1-[(E)-2-(3,5-dimethoxy-4-phenylmethoxyphenyl)ethenyl]-7-methoxy-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline

1-[(E)-2-(3,5-dimethoxy-4-phenylmethoxyphenyl)ethenyl]-7-methoxy-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline (PubChem CID 121395825) has the molecular formula C34H35NO5 and a molecular weight of 537.66 g/mol. Its IUPAC name is 1-[(E)-2-(3,5-dimethoxy-4-phenylmethoxyphenyl)ethenyl]-7-methoxy-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline.

Molecular Properties

Compound Name1-[(E)-2-(3,5-dimethoxy-4-phenylmethoxyphenyl)ethenyl]-7-methoxy-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline
PubChem CID121395825
Molecular FormulaC34H35NO5
Molecular Weight537.66 g/mol
Exact Mass537.25
IUPAC Name1-[(E)-2-(3,5-dimethoxy-4-phenylmethoxyphenyl)ethenyl]-7-methoxy-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline
SMILESCOc1cc2c(cc1OCc1ccccc1)CCNC2/C=C/c1cc(OC)c(OCc2ccccc2)c(OC)c1
InChIInChI=1S/C34H35NO5/c1-36-30-21-28-27(20-31(30)39-22-24-10-6-4-7-11-24)16-17-35-29(28)15-14-26-18-32(37-2)34(33(19-26)38-3)40-23-25-12-8-5-9-13-25/h4-15,18-21,29,35H,16-17,22-23H2,1-3H3/b15-14+
InChIKeyLVKUQKJAQQMSGJ-CCEZHUSRSA-N
XLogP6.77
TPSA58.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.66
LogP ≤ 56.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethane;7-methoxy-1-[(E)-2-(4-methoxy-2-methyl-5-phenylmethoxyphenyl)ethenyl]-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline
CID 145107004
1-[(E)-2-(2-fluoro-4,5-dimethoxyphenyl)ethenyl]-7-methoxy-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline
CID 121395748
ethane;7-methoxy-6-phenylmethoxy-1-[(E)-2-(4-pyridin-2-ylphenyl)ethenyl]-1,2,3,4-tetrahydroisoquinoline
CID 145106983
1-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-7-methoxy-6-[(3-methylphenyl)methoxy]-1,2,3,4-tetrahydroisoquinoline
CID 145107025
7-methoxy-1-[(E)-2-(4-methoxy-3-phenylmethoxyphenyl)ethenyl]-2-methyl-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline;7-methoxy-1-[(E)-2-(4-methoxy-3-phenylmethoxyphenyl)ethenyl]-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline
CID 158490257
7-methoxy-1-[(E)-2-(2-methyl-5-phenylmethoxyphenyl)ethenyl]-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline
CID 121395745
1-[(E)-2-(1-benzothiophen-4-yl)ethenyl]-7-methoxy-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline
CID 162430770
7-methoxy-1-[(E)-2-(6-methyl-1,3-benzodioxol-5-yl)ethenyl]-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline
CID 121395916
1-[(E)-2-imidazo[1,2-a]pyrimidin-3-ylethenyl]-7-methoxy-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline
CID 167346053
ethane;7-methoxy-1-[(E)-2-(4-methoxy-2-methyl-5-phenylmethoxyphenyl)ethenyl]-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline;2-methylprop-2-enoic acid
CID 145106950
ethane;7-methoxy-1-[(E)-2-[4-methoxy-3-[(2-methylimidazol-1-yl)methyl]phenyl]ethenyl]-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline
CID 145106963
7-methoxy-6-phenylmethoxy-1-[(E)-2-[6-(trifluoromethyl)imidazo[1,2-a]pyrimidin-3-yl]ethenyl]-1,2,3,4-tetrahydroisoquinoline
CID 167345998

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-2-(3,5-dimethoxy-4-phenylmethoxyphenyl)ethenyl]-7-methoxy-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline?
The IUPAC name of 1-[(E)-2-(3,5-dimethoxy-4-phenylmethoxyphenyl)ethenyl]-7-methoxy-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline (CID 121395825) is 1-[(E)-2-(3,5-dimethoxy-4-phenylmethoxyphenyl)ethenyl]-7-methoxy-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline.
What is the SMILES notation for 1-[(E)-2-(3,5-dimethoxy-4-phenylmethoxyphenyl)ethenyl]-7-methoxy-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline?
The canonical SMILES for 1-[(E)-2-(3,5-dimethoxy-4-phenylmethoxyphenyl)ethenyl]-7-methoxy-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline is COc1cc2c(cc1OCc1ccccc1)CCNC2/C=C/c1cc(OC)c(OCc2ccccc2)c(OC)c1.
What is the InChIKey of 1-[(E)-2-(3,5-dimethoxy-4-phenylmethoxyphenyl)ethenyl]-7-methoxy-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline?
The InChIKey is LVKUQKJAQQMSGJ-CCEZHUSRSA-N. The full InChI is InChI=1S/C34H35NO5/c1-36-30-21-28-27(20-31(30)39-22-24-10-6-4-7-11-24)16-17-35-29(28)15-14-26-18-32(37-2)34(33(19-26)38-3)40-23-25-12-8-5-9-13-25/h4-15,18-21,29,35H,16-17,22-23H2,1-3H3/b15-14+.
What are the key properties of 1-[(E)-2-(3,5-dimethoxy-4-phenylmethoxyphenyl)ethenyl]-7-methoxy-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline?
1-[(E)-2-(3,5-dimethoxy-4-phenylmethoxyphenyl)ethenyl]-7-methoxy-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline has a molecular weight of 537.66 g/mol, XLogP of 6.77, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-2-(3,5-dimethoxy-4-phenylmethoxyphenyl)ethenyl]-7-methoxy-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline is sourced from PubChem (CID 121395825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).