7-[7-(2-chloroethoxy)-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-(3,4-dimethoxyphenyl)-2-(4-methylphenyl)sulfanylheptanenitrile

C34H41ClN2O4S — CID 10627542

IUPAC7-[7-(2-chloroethoxy)-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-(3,4-dimethoxyphenyl)-2-(4-methylphenyl)sulfanylheptanenitrile
SMILESCOc1ccc(C(C#N)(CCCCCN2CCc3cc(OC)c(OCCCl)cc3C2)Sc2ccc(C)cc2)cc1OC
InChIInChI=1S/C34H41ClN2O4S/c1-25-8-11-29(12-9-25)42-34(24-36,28-10-13-30(38-2)32(22-28)40-4)15-6-5-7-17-37-18-14-26-20-31(39-3)33(41-19-16-35)21-27(26)23-37/h8-13,20-22H,5-7,14-19,23H2,1-4H3
InChIKeyXJJRDDRVPIDPGW-UHFFFAOYSA-N
MW609.23 g/mol
LogP7.77
Rot. Bonds15

About 7-[7-(2-chloroethoxy)-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-(3,4-dimethoxyphenyl)-2-(4-methylphenyl)sulfanylheptanenitrile

7-[7-(2-chloroethoxy)-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-(3,4-dimethoxyphenyl)-2-(4-methylphenyl)sulfanylheptanenitrile (PubChem CID 10627542) has the molecular formula C34H41ClN2O4S and a molecular weight of 609.23 g/mol. Its IUPAC name is 7-[7-(2-chloroethoxy)-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-(3,4-dimethoxyphenyl)-2-(4-methylphenyl)sulfanylheptanenitrile.

Molecular Properties

Compound Name7-[7-(2-chloroethoxy)-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-(3,4-dimethoxyphenyl)-2-(4-methylphenyl)sulfanylheptanenitrile
PubChem CID10627542
Molecular FormulaC34H41ClN2O4S
Molecular Weight609.23 g/mol
Exact Mass608.25
IUPAC Name7-[7-(2-chloroethoxy)-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-(3,4-dimethoxyphenyl)-2-(4-methylphenyl)sulfanylheptanenitrile
SMILESCOc1ccc(C(C#N)(CCCCCN2CCc3cc(OC)c(OCCCl)cc3C2)Sc2ccc(C)cc2)cc1OC
InChIInChI=1S/C34H41ClN2O4S/c1-25-8-11-29(12-9-25)42-34(24-36,28-10-13-30(38-2)32(22-28)40-4)15-6-5-7-17-37-18-14-26-20-31(39-3)33(41-19-16-35)21-27(26)23-37/h8-13,20-22H,5-7,14-19,23H2,1-4H3
InChIKeyXJJRDDRVPIDPGW-UHFFFAOYSA-N
XLogP7.77
TPSA63.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.23
LogP ≤ 57.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[7-(2-chloroethoxy)-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-(3,4-dimethoxyphenyl)-2-(4-methylphenyl)sulfanylheptanenitrile?
The IUPAC name of 7-[7-(2-chloroethoxy)-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-(3,4-dimethoxyphenyl)-2-(4-methylphenyl)sulfanylheptanenitrile (CID 10627542) is 7-[7-(2-chloroethoxy)-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-(3,4-dimethoxyphenyl)-2-(4-methylphenyl)sulfanylheptanenitrile.
What is the SMILES notation for 7-[7-(2-chloroethoxy)-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-(3,4-dimethoxyphenyl)-2-(4-methylphenyl)sulfanylheptanenitrile?
The canonical SMILES for 7-[7-(2-chloroethoxy)-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-(3,4-dimethoxyphenyl)-2-(4-methylphenyl)sulfanylheptanenitrile is COc1ccc(C(C#N)(CCCCCN2CCc3cc(OC)c(OCCCl)cc3C2)Sc2ccc(C)cc2)cc1OC.
What is the InChIKey of 7-[7-(2-chloroethoxy)-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-(3,4-dimethoxyphenyl)-2-(4-methylphenyl)sulfanylheptanenitrile?
The InChIKey is XJJRDDRVPIDPGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41ClN2O4S/c1-25-8-11-29(12-9-25)42-34(24-36,28-10-13-30(38-2)32(22-28)40-4)15-6-5-7-17-37-18-14-26-20-31(39-3)33(41-19-16-35)21-27(26)23-37/h8-13,20-22H,5-7,14-19,23H2,1-4H3.
What are the key properties of 7-[7-(2-chloroethoxy)-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-(3,4-dimethoxyphenyl)-2-(4-methylphenyl)sulfanylheptanenitrile?
7-[7-(2-chloroethoxy)-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-(3,4-dimethoxyphenyl)-2-(4-methylphenyl)sulfanylheptanenitrile has a molecular weight of 609.23 g/mol, XLogP of 7.77, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[7-(2-chloroethoxy)-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-(3,4-dimethoxyphenyl)-2-(4-methylphenyl)sulfanylheptanenitrile is sourced from PubChem (CID 10627542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).