2-[6-(3,4-dimethoxyphenyl)-6-(4-methylphenyl)sulfanylhexyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline

C32H41NO4S — CID 10768686

IUPAC2-[6-(3,4-dimethoxyphenyl)-6-(4-methylphenyl)sulfanylhexyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
SMILESCOc1ccc(C(CCCCCN2CCc3cc(OC)c(OC)cc3C2)Sc2ccc(C)cc2)cc1OC
InChIInChI=1S/C32H41NO4S/c1-23-10-13-27(14-11-23)38-32(25-12-15-28(34-2)29(20-25)35-3)9-7-6-8-17-33-18-16-24-19-30(36-4)31(37-5)21-26(24)22-33/h10-15,19-21,32H,6-9,16-18,22H2,1-5H3
InChIKeyHCJPKEPIBGVGBG-UHFFFAOYSA-N
MW535.75 g/mol
LogP7.48
Rot. Bonds13

About 2-[6-(3,4-dimethoxyphenyl)-6-(4-methylphenyl)sulfanylhexyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline

2-[6-(3,4-dimethoxyphenyl)-6-(4-methylphenyl)sulfanylhexyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline (PubChem CID 10768686) has the molecular formula C32H41NO4S and a molecular weight of 535.75 g/mol. Its IUPAC name is 2-[6-(3,4-dimethoxyphenyl)-6-(4-methylphenyl)sulfanylhexyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-[6-(3,4-dimethoxyphenyl)-6-(4-methylphenyl)sulfanylhexyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
PubChem CID10768686
Molecular FormulaC32H41NO4S
Molecular Weight535.75 g/mol
Exact Mass535.28
IUPAC Name2-[6-(3,4-dimethoxyphenyl)-6-(4-methylphenyl)sulfanylhexyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
SMILESCOc1ccc(C(CCCCCN2CCc3cc(OC)c(OC)cc3C2)Sc2ccc(C)cc2)cc1OC
InChIInChI=1S/C32H41NO4S/c1-23-10-13-27(14-11-23)38-32(25-12-15-28(34-2)29(20-25)35-3)9-7-6-8-17-33-18-16-24-19-30(36-4)31(37-5)21-26(24)22-33/h10-15,19-21,32H,6-9,16-18,22H2,1-5H3
InChIKeyHCJPKEPIBGVGBG-UHFFFAOYSA-N
XLogP7.48
TPSA40.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.75
LogP ≤ 57.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[6-(3,4-dimethoxyphenyl)-6-(4-methylphenyl)sulfanylhexyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-[6-(3,4-dimethoxyphenyl)-6-(4-methylphenyl)sulfanylhexyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline (CID 10768686) is 2-[6-(3,4-dimethoxyphenyl)-6-(4-methylphenyl)sulfanylhexyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-[6-(3,4-dimethoxyphenyl)-6-(4-methylphenyl)sulfanylhexyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-[6-(3,4-dimethoxyphenyl)-6-(4-methylphenyl)sulfanylhexyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline is COc1ccc(C(CCCCCN2CCc3cc(OC)c(OC)cc3C2)Sc2ccc(C)cc2)cc1OC.
What is the InChIKey of 2-[6-(3,4-dimethoxyphenyl)-6-(4-methylphenyl)sulfanylhexyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline?
The InChIKey is HCJPKEPIBGVGBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41NO4S/c1-23-10-13-27(14-11-23)38-32(25-12-15-28(34-2)29(20-25)35-3)9-7-6-8-17-33-18-16-24-19-30(36-4)31(37-5)21-26(24)22-33/h10-15,19-21,32H,6-9,16-18,22H2,1-5H3.
What are the key properties of 2-[6-(3,4-dimethoxyphenyl)-6-(4-methylphenyl)sulfanylhexyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline?
2-[6-(3,4-dimethoxyphenyl)-6-(4-methylphenyl)sulfanylhexyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline has a molecular weight of 535.75 g/mol, XLogP of 7.48, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(3,4-dimethoxyphenyl)-6-(4-methylphenyl)sulfanylhexyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 10768686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).