7-methoxy-1-[(E)-2-(6-methyl-1,3-benzodioxol-5-yl)ethenyl]-2-methylsulfonyl-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline

C28H29NO6S — CID 162430790

IUPAC7-methoxy-1-[(E)-2-(6-methyl-1,3-benzodioxol-5-yl)ethenyl]-2-methylsulfonyl-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline
SMILESCOc1cc2c(cc1OCc1ccccc1)CCN(S(C)(=O)=O)C2/C=C/c1cc2c(cc1C)OCO2
InChIInChI=1S/C28H29NO6S/c1-19-13-26-28(35-18-34-26)14-21(19)9-10-24-23-16-25(32-2)27(33-17-20-7-5-4-6-8-20)15-22(23)11-12-29(24)36(3,30)31/h4-10,13-16,24H,11-12,17-18H2,1-3H3/b10-9+
InChIKeyIIPKSHNANOSAOM-MDZDMXLPSA-N
MW507.61 g/mol
LogP4.88
Rot. Bonds7

About 7-methoxy-1-[(E)-2-(6-methyl-1,3-benzodioxol-5-yl)ethenyl]-2-methylsulfonyl-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline

7-methoxy-1-[(E)-2-(6-methyl-1,3-benzodioxol-5-yl)ethenyl]-2-methylsulfonyl-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline (PubChem CID 162430790) has the molecular formula C28H29NO6S and a molecular weight of 507.61 g/mol. Its IUPAC name is 7-methoxy-1-[(E)-2-(6-methyl-1,3-benzodioxol-5-yl)ethenyl]-2-methylsulfonyl-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name7-methoxy-1-[(E)-2-(6-methyl-1,3-benzodioxol-5-yl)ethenyl]-2-methylsulfonyl-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline
PubChem CID162430790
Molecular FormulaC28H29NO6S
Molecular Weight507.61 g/mol
Exact Mass507.17
IUPAC Name7-methoxy-1-[(E)-2-(6-methyl-1,3-benzodioxol-5-yl)ethenyl]-2-methylsulfonyl-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline
SMILESCOc1cc2c(cc1OCc1ccccc1)CCN(S(C)(=O)=O)C2/C=C/c1cc2c(cc1C)OCO2
InChIInChI=1S/C28H29NO6S/c1-19-13-26-28(35-18-34-26)14-21(19)9-10-24-23-16-25(32-2)27(33-17-20-7-5-4-6-8-20)15-22(23)11-12-29(24)36(3,30)31/h4-10,13-16,24H,11-12,17-18H2,1-3H3/b10-9+
InChIKeyIIPKSHNANOSAOM-MDZDMXLPSA-N
XLogP4.88
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.61
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 7-methoxy-1-[(E)-2-(6-methyl-1,3-benzodioxol-5-yl)ethenyl]-2-methylsulfonyl-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-methoxy-1-[(E)-2-(6-methyl-1,3-benzodioxol-5-yl)ethenyl]-6-phenylmethoxy-2-(2,2,2-trifluoroethoxy)-3,4-dihydro-1H-isoquinoline
CID 162430760
2-hydroxy-7-methyl-1-[(E)-2-(6-methyl-1,3-benzodioxol-5-yl)ethenyl]-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline
CID 163516788
7-methoxy-1-[(E)-2-(6-methyl-1,3-benzodioxol-5-yl)ethenyl]-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline
CID 121395916
tert-butyl N-[3-[[7-methoxy-1-[(E)-2-(6-methyl-1,3-benzodioxol-5-yl)ethenyl]-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-2-yl]oxy]propyl]-N-methylcarbamate
CID 162430720
1-[(E)-2-[5-(cyclohexa-1,5-dien-1-ylmethoxy)-4-methoxy-2-methylphenyl]ethenyl]-7-methoxy-2-methyl-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline;ethane
CID 145106990
7-methoxy-5-methyl-1-[(E)-2-(6-methyl-1,3-benzodioxol-5-yl)ethenyl]-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline
CID 162430794
5-chloro-2-hydroxy-7-methyl-1-[(E)-2-(6-methyl-1,3-benzodioxol-5-yl)ethenyl]-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline
CID 163660882
ethane;7-methoxy-1-[(E)-2-(4-methoxy-2-methyl-5-phenylmethoxyphenyl)ethenyl]-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline
CID 145107004
tert-butyl N-[3-[[7-methoxy-1-[(E)-2-(6-methyl-1,3-benzodioxol-5-yl)ethenyl]-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]-methylamino]propyl]-N-methylcarbamate
CID 162430744
1-(1,3-benzodioxol-5-yl)-6-methoxy-7-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline
CID 5227811
7-methoxy-1-[(E)-2-(2-methyl-5-phenylmethoxyphenyl)ethenyl]-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline
CID 121395745
1-(7-methoxy-1-methyl-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 563942

Frequently Asked Questions

What is the IUPAC name of 7-methoxy-1-[(E)-2-(6-methyl-1,3-benzodioxol-5-yl)ethenyl]-2-methylsulfonyl-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 7-methoxy-1-[(E)-2-(6-methyl-1,3-benzodioxol-5-yl)ethenyl]-2-methylsulfonyl-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline (CID 162430790) is 7-methoxy-1-[(E)-2-(6-methyl-1,3-benzodioxol-5-yl)ethenyl]-2-methylsulfonyl-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 7-methoxy-1-[(E)-2-(6-methyl-1,3-benzodioxol-5-yl)ethenyl]-2-methylsulfonyl-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 7-methoxy-1-[(E)-2-(6-methyl-1,3-benzodioxol-5-yl)ethenyl]-2-methylsulfonyl-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline is COc1cc2c(cc1OCc1ccccc1)CCN(S(C)(=O)=O)C2/C=C/c1cc2c(cc1C)OCO2.
What is the InChIKey of 7-methoxy-1-[(E)-2-(6-methyl-1,3-benzodioxol-5-yl)ethenyl]-2-methylsulfonyl-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline?
The InChIKey is IIPKSHNANOSAOM-MDZDMXLPSA-N. The full InChI is InChI=1S/C28H29NO6S/c1-19-13-26-28(35-18-34-26)14-21(19)9-10-24-23-16-25(32-2)27(33-17-20-7-5-4-6-8-20)15-22(23)11-12-29(24)36(3,30)31/h4-10,13-16,24H,11-12,17-18H2,1-3H3/b10-9+.
What are the key properties of 7-methoxy-1-[(E)-2-(6-methyl-1,3-benzodioxol-5-yl)ethenyl]-2-methylsulfonyl-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline?
7-methoxy-1-[(E)-2-(6-methyl-1,3-benzodioxol-5-yl)ethenyl]-2-methylsulfonyl-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline has a molecular weight of 507.61 g/mol, XLogP of 4.88, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-1-[(E)-2-(6-methyl-1,3-benzodioxol-5-yl)ethenyl]-2-methylsulfonyl-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 162430790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).