2-[7-[3-(2-chloroethoxy)-4-methoxyphenyl]-7-(4-methylphenyl)sulfanylheptyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline

C34H44ClNO4S — CID 10769844

IUPAC2-[7-[3-(2-chloroethoxy)-4-methoxyphenyl]-7-(4-methylphenyl)sulfanylheptyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
SMILESCOc1cc2c(cc1OC)CN(CCCCCCC(Sc1ccc(C)cc1)c1ccc(OC)c(OCCCl)c1)CC2
InChIInChI=1S/C34H44ClNO4S/c1-25-10-13-29(14-11-25)41-34(27-12-15-30(37-2)33(22-27)40-20-17-35)9-7-5-6-8-18-36-19-16-26-21-31(38-3)32(39-4)23-28(26)24-36/h10-15,21-23,34H,5-9,16-20,24H2,1-4H3
InChIKeyUCPKKHBZTKCRSR-UHFFFAOYSA-N
MW598.25 g/mol
LogP8.48
Rot. Bonds16

About 2-[7-[3-(2-chloroethoxy)-4-methoxyphenyl]-7-(4-methylphenyl)sulfanylheptyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline

2-[7-[3-(2-chloroethoxy)-4-methoxyphenyl]-7-(4-methylphenyl)sulfanylheptyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline (PubChem CID 10769844) has the molecular formula C34H44ClNO4S and a molecular weight of 598.25 g/mol. Its IUPAC name is 2-[7-[3-(2-chloroethoxy)-4-methoxyphenyl]-7-(4-methylphenyl)sulfanylheptyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-[7-[3-(2-chloroethoxy)-4-methoxyphenyl]-7-(4-methylphenyl)sulfanylheptyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
PubChem CID10769844
Molecular FormulaC34H44ClNO4S
Molecular Weight598.25 g/mol
Exact Mass597.27
IUPAC Name2-[7-[3-(2-chloroethoxy)-4-methoxyphenyl]-7-(4-methylphenyl)sulfanylheptyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
SMILESCOc1cc2c(cc1OC)CN(CCCCCCC(Sc1ccc(C)cc1)c1ccc(OC)c(OCCCl)c1)CC2
InChIInChI=1S/C34H44ClNO4S/c1-25-10-13-29(14-11-25)41-34(27-12-15-30(37-2)33(22-27)40-20-17-35)9-7-5-6-8-18-36-19-16-26-21-31(38-3)32(39-4)23-28(26)24-36/h10-15,21-23,34H,5-9,16-20,24H2,1-4H3
InChIKeyUCPKKHBZTKCRSR-UHFFFAOYSA-N
XLogP8.48
TPSA40.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.25
LogP ≤ 58.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

alpha-(3,4-dimethoxyphenyl)-3,4-dihydro-6,7-dimethoxy-alpha-((4-methylphenyl)thio)-2(1H)-isoquinolineheptanenitrile
CID 9829281
alpha-(Cyclohexylthio)-alpha-(3,4-dimethoxyphenyl)-3,4-dihydro6,7-dimethoxy-2(1H)-isoquinolineheptane nitrile
CID 10530747
6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(3,4-dimethoxyphenyl)-2-(4-methylphenyl)sulfanylhexanenitrile
CID 10554605
2-(3,4-dimethoxyphenyl)-7-(6-methoxy-7-phenylmethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-methylphenyl)sulfanylheptanenitrile
CID 10556078
alpha-(3,4-Dimethoxyphenyl)-3,4-dihydro-6,7-dimethoxy-alpha-[(4-methylphenyl)thio]-2(1H)-isoquinolineoctanenitrile
CID 10579044
5-[7-(3,4-dihydro-6,7-dimethoxy-2(1H)-isoquinolinyl)-1-[(4-methylphenyl)thio]heptyl]-2-methoxyphenol
CID 10602427
7-[7-(2-chloroethoxy)-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-(3,4-dimethoxyphenyl)-2-(4-methylphenyl)sulfanylheptanenitrile
CID 10627542
2-[7-(3,4-Dimethoxyphenyl)-7-[(4-methylphenyl)thio]heptyl]-1,2,3,4-tetrahydro-6,7,8-trimethoxyisoquinoline
CID 10650882
2-[6-(Cyclohexylthio)-6-(3,4-dimethoxyphenyl)hexyl]-1,2,3,4-tetrahydro-6,7-dimethoxyisoquinoline
CID 10697467
alpha-(3,4-Dimethoxyphenyl)-3,4-dihydro-6,7-dimethoxy-alpha-[(4-methylphenyl)thio]-2(1H)-isoquinolinepentanenitrile
CID 10744844
2-[6-(3,4-Dimethoxyphenyl)-6-[(4-methylphenyl)thio]hexyl]-1,2,3,4-tetrahydro-6,7-dimethoxyisoquinoline
CID 10768686
alpha-(3,4-Dimethoxyphenyl)-3,4-dihydro-6,7-dimethoxy-alpha-[(4-methylphenyl)thio]-2(1H)-isoquinolinedecanenitrile
CID 10769927

Frequently Asked Questions

What is the IUPAC name of 2-[7-[3-(2-chloroethoxy)-4-methoxyphenyl]-7-(4-methylphenyl)sulfanylheptyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-[7-[3-(2-chloroethoxy)-4-methoxyphenyl]-7-(4-methylphenyl)sulfanylheptyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline (CID 10769844) is 2-[7-[3-(2-chloroethoxy)-4-methoxyphenyl]-7-(4-methylphenyl)sulfanylheptyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-[7-[3-(2-chloroethoxy)-4-methoxyphenyl]-7-(4-methylphenyl)sulfanylheptyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-[7-[3-(2-chloroethoxy)-4-methoxyphenyl]-7-(4-methylphenyl)sulfanylheptyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline is COc1cc2c(cc1OC)CN(CCCCCCC(Sc1ccc(C)cc1)c1ccc(OC)c(OCCCl)c1)CC2.
What is the InChIKey of 2-[7-[3-(2-chloroethoxy)-4-methoxyphenyl]-7-(4-methylphenyl)sulfanylheptyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline?
The InChIKey is UCPKKHBZTKCRSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H44ClNO4S/c1-25-10-13-29(14-11-25)41-34(27-12-15-30(37-2)33(22-27)40-20-17-35)9-7-5-6-8-18-36-19-16-26-21-31(38-3)32(39-4)23-28(26)24-36/h10-15,21-23,34H,5-9,16-20,24H2,1-4H3.
What are the key properties of 2-[7-[3-(2-chloroethoxy)-4-methoxyphenyl]-7-(4-methylphenyl)sulfanylheptyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline?
2-[7-[3-(2-chloroethoxy)-4-methoxyphenyl]-7-(4-methylphenyl)sulfanylheptyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline has a molecular weight of 598.25 g/mol, XLogP of 8.48, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[3-(2-chloroethoxy)-4-methoxyphenyl]-7-(4-methylphenyl)sulfanylheptyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 10769844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).