2-[7-(3,4-dimethoxyphenyl)-7-(4-methylphenyl)sulfanylheptyl]-6,7,8-trimethoxy-3,4-dihydro-1H-isoquinoline

C34H45NO5S — CID 10650882

IUPAC2-[7-(3,4-dimethoxyphenyl)-7-(4-methylphenyl)sulfanylheptyl]-6,7,8-trimethoxy-3,4-dihydro-1H-isoquinoline
SMILESCOc1ccc(C(CCCCCCN2CCc3cc(OC)c(OC)c(OC)c3C2)Sc2ccc(C)cc2)cc1OC
InChIInChI=1S/C34H45NO5S/c1-24-12-15-27(16-13-24)41-32(26-14-17-29(36-2)30(22-26)37-3)11-9-7-8-10-19-35-20-18-25-21-31(38-4)34(40-6)33(39-5)28(25)23-35/h12-17,21-22,32H,7-11,18-20,23H2,1-6H3
InChIKeyKLIWAWKHWKQIAF-UHFFFAOYSA-N
MW579.80 g/mol
LogP7.88
Rot. Bonds15

About 2-[7-(3,4-dimethoxyphenyl)-7-(4-methylphenyl)sulfanylheptyl]-6,7,8-trimethoxy-3,4-dihydro-1H-isoquinoline

2-[7-(3,4-dimethoxyphenyl)-7-(4-methylphenyl)sulfanylheptyl]-6,7,8-trimethoxy-3,4-dihydro-1H-isoquinoline (PubChem CID 10650882) has the molecular formula C34H45NO5S and a molecular weight of 579.80 g/mol. Its IUPAC name is 2-[7-(3,4-dimethoxyphenyl)-7-(4-methylphenyl)sulfanylheptyl]-6,7,8-trimethoxy-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-[7-(3,4-dimethoxyphenyl)-7-(4-methylphenyl)sulfanylheptyl]-6,7,8-trimethoxy-3,4-dihydro-1H-isoquinoline
PubChem CID10650882
Molecular FormulaC34H45NO5S
Molecular Weight579.80 g/mol
Exact Mass579.30
IUPAC Name2-[7-(3,4-dimethoxyphenyl)-7-(4-methylphenyl)sulfanylheptyl]-6,7,8-trimethoxy-3,4-dihydro-1H-isoquinoline
SMILESCOc1ccc(C(CCCCCCN2CCc3cc(OC)c(OC)c(OC)c3C2)Sc2ccc(C)cc2)cc1OC
InChIInChI=1S/C34H45NO5S/c1-24-12-15-27(16-13-24)41-32(26-14-17-29(36-2)30(22-26)37-3)11-9-7-8-10-19-35-20-18-25-21-31(38-4)34(40-6)33(39-5)28(25)23-35/h12-17,21-22,32H,7-11,18-20,23H2,1-6H3
InChIKeyKLIWAWKHWKQIAF-UHFFFAOYSA-N
XLogP7.88
TPSA49.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.80
LogP ≤ 57.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[7-(3,4-dimethoxyphenyl)-7-(4-methylphenyl)sulfanylheptyl]-6,7,8-trimethoxy-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-[7-(3,4-dimethoxyphenyl)-7-(4-methylphenyl)sulfanylheptyl]-6,7,8-trimethoxy-3,4-dihydro-1H-isoquinoline (CID 10650882) is 2-[7-(3,4-dimethoxyphenyl)-7-(4-methylphenyl)sulfanylheptyl]-6,7,8-trimethoxy-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-[7-(3,4-dimethoxyphenyl)-7-(4-methylphenyl)sulfanylheptyl]-6,7,8-trimethoxy-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-[7-(3,4-dimethoxyphenyl)-7-(4-methylphenyl)sulfanylheptyl]-6,7,8-trimethoxy-3,4-dihydro-1H-isoquinoline is COc1ccc(C(CCCCCCN2CCc3cc(OC)c(OC)c(OC)c3C2)Sc2ccc(C)cc2)cc1OC.
What is the InChIKey of 2-[7-(3,4-dimethoxyphenyl)-7-(4-methylphenyl)sulfanylheptyl]-6,7,8-trimethoxy-3,4-dihydro-1H-isoquinoline?
The InChIKey is KLIWAWKHWKQIAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H45NO5S/c1-24-12-15-27(16-13-24)41-32(26-14-17-29(36-2)30(22-26)37-3)11-9-7-8-10-19-35-20-18-25-21-31(38-4)34(40-6)33(39-5)28(25)23-35/h12-17,21-22,32H,7-11,18-20,23H2,1-6H3.
What are the key properties of 2-[7-(3,4-dimethoxyphenyl)-7-(4-methylphenyl)sulfanylheptyl]-6,7,8-trimethoxy-3,4-dihydro-1H-isoquinoline?
2-[7-(3,4-dimethoxyphenyl)-7-(4-methylphenyl)sulfanylheptyl]-6,7,8-trimethoxy-3,4-dihydro-1H-isoquinoline has a molecular weight of 579.80 g/mol, XLogP of 7.88, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(3,4-dimethoxyphenyl)-7-(4-methylphenyl)sulfanylheptyl]-6,7,8-trimethoxy-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 10650882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).