2-cyclohexylsulfanyl-7-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(3,4-dimethoxyphenyl)heptanenitrile

C32H44N2O4S — CID 10530747

IUPAC2-cyclohexylsulfanyl-7-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(3,4-dimethoxyphenyl)heptanenitrile
SMILESCOc1ccc(C(C#N)(CCCCCN2CCc3cc(OC)c(OC)cc3C2)SC2CCCCC2)cc1OC
InChIInChI=1S/C32H44N2O4S/c1-35-28-14-13-26(21-31(28)38-4)32(23-33,39-27-11-7-5-8-12-27)16-9-6-10-17-34-18-15-24-19-29(36-2)30(37-3)20-25(24)22-34/h13-14,19-21,27H,5-12,15-18,22H2,1-4H3
InChIKeyJRRLDSSCWZFHKN-UHFFFAOYSA-N
MW552.78 g/mol
LogP7.12
Rot. Bonds13

About 2-cyclohexylsulfanyl-7-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(3,4-dimethoxyphenyl)heptanenitrile

2-cyclohexylsulfanyl-7-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(3,4-dimethoxyphenyl)heptanenitrile (PubChem CID 10530747) has the molecular formula C32H44N2O4S and a molecular weight of 552.78 g/mol. Its IUPAC name is 2-cyclohexylsulfanyl-7-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(3,4-dimethoxyphenyl)heptanenitrile.

Molecular Properties

Compound Name2-cyclohexylsulfanyl-7-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(3,4-dimethoxyphenyl)heptanenitrile
PubChem CID10530747
Molecular FormulaC32H44N2O4S
Molecular Weight552.78 g/mol
Exact Mass552.30
IUPAC Name2-cyclohexylsulfanyl-7-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(3,4-dimethoxyphenyl)heptanenitrile
SMILESCOc1ccc(C(C#N)(CCCCCN2CCc3cc(OC)c(OC)cc3C2)SC2CCCCC2)cc1OC
InChIInChI=1S/C32H44N2O4S/c1-35-28-14-13-26(21-31(28)38-4)32(23-33,39-27-11-7-5-8-12-27)16-9-6-10-17-34-18-15-24-19-29(36-2)30(37-3)20-25(24)22-34/h13-14,19-21,27H,5-12,15-18,22H2,1-4H3
InChIKeyJRRLDSSCWZFHKN-UHFFFAOYSA-N
XLogP7.12
TPSA63.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.78
LogP ≤ 57.12
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-cyclohexylsulfanyl-7-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(3,4-dimethoxyphenyl)heptanenitrile?
The IUPAC name of 2-cyclohexylsulfanyl-7-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(3,4-dimethoxyphenyl)heptanenitrile (CID 10530747) is 2-cyclohexylsulfanyl-7-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(3,4-dimethoxyphenyl)heptanenitrile.
What is the SMILES notation for 2-cyclohexylsulfanyl-7-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(3,4-dimethoxyphenyl)heptanenitrile?
The canonical SMILES for 2-cyclohexylsulfanyl-7-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(3,4-dimethoxyphenyl)heptanenitrile is COc1ccc(C(C#N)(CCCCCN2CCc3cc(OC)c(OC)cc3C2)SC2CCCCC2)cc1OC.
What is the InChIKey of 2-cyclohexylsulfanyl-7-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(3,4-dimethoxyphenyl)heptanenitrile?
The InChIKey is JRRLDSSCWZFHKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44N2O4S/c1-35-28-14-13-26(21-31(28)38-4)32(23-33,39-27-11-7-5-8-12-27)16-9-6-10-17-34-18-15-24-19-29(36-2)30(37-3)20-25(24)22-34/h13-14,19-21,27H,5-12,15-18,22H2,1-4H3.
What are the key properties of 2-cyclohexylsulfanyl-7-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(3,4-dimethoxyphenyl)heptanenitrile?
2-cyclohexylsulfanyl-7-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(3,4-dimethoxyphenyl)heptanenitrile has a molecular weight of 552.78 g/mol, XLogP of 7.12, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexylsulfanyl-7-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(3,4-dimethoxyphenyl)heptanenitrile is sourced from PubChem (CID 10530747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).