2-(3,4-diethoxyphenyl)-7-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-methylphenyl)sulfanylheptanenitrile

C34H42N2O3S — CID 15285553

IUPAC2-(3,4-diethoxyphenyl)-7-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-methylphenyl)sulfanylheptanenitrile
SMILESCCOc1ccc(C(C#N)(CCCCCN2CCc3cc(OC)ccc3C2)Sc2ccc(C)cc2)cc1OCC
InChIInChI=1S/C34H42N2O3S/c1-5-38-32-17-13-29(23-33(32)39-6-2)34(25-35,40-31-15-10-26(3)11-16-31)19-8-7-9-20-36-21-18-27-22-30(37-4)14-12-28(27)24-36/h10-17,22-23H,5-9,18-21,24H2,1-4H3
InChIKeyUHAROVOYHWBKDC-UHFFFAOYSA-N
MW558.79 g/mol
LogP7.93
Rot. Bonds14

About 2-(3,4-diethoxyphenyl)-7-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-methylphenyl)sulfanylheptanenitrile

2-(3,4-diethoxyphenyl)-7-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-methylphenyl)sulfanylheptanenitrile (PubChem CID 15285553) has the molecular formula C34H42N2O3S and a molecular weight of 558.79 g/mol. Its IUPAC name is 2-(3,4-diethoxyphenyl)-7-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-methylphenyl)sulfanylheptanenitrile.

Molecular Properties

Compound Name2-(3,4-diethoxyphenyl)-7-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-methylphenyl)sulfanylheptanenitrile
PubChem CID15285553
Molecular FormulaC34H42N2O3S
Molecular Weight558.79 g/mol
Exact Mass558.29
IUPAC Name2-(3,4-diethoxyphenyl)-7-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-methylphenyl)sulfanylheptanenitrile
SMILESCCOc1ccc(C(C#N)(CCCCCN2CCc3cc(OC)ccc3C2)Sc2ccc(C)cc2)cc1OCC
InChIInChI=1S/C34H42N2O3S/c1-5-38-32-17-13-29(23-33(32)39-6-2)34(25-35,40-31-15-10-26(3)11-16-31)19-8-7-9-20-36-21-18-27-22-30(37-4)14-12-28(27)24-36/h10-17,22-23H,5-9,18-21,24H2,1-4H3
InChIKeyUHAROVOYHWBKDC-UHFFFAOYSA-N
XLogP7.93
TPSA54.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.79
LogP ≤ 57.93
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-(3,4-diethoxyphenyl)-7-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-methylphenyl)sulfanylheptanenitrile?
The IUPAC name of 2-(3,4-diethoxyphenyl)-7-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-methylphenyl)sulfanylheptanenitrile (CID 15285553) is 2-(3,4-diethoxyphenyl)-7-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-methylphenyl)sulfanylheptanenitrile.
What is the SMILES notation for 2-(3,4-diethoxyphenyl)-7-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-methylphenyl)sulfanylheptanenitrile?
The canonical SMILES for 2-(3,4-diethoxyphenyl)-7-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-methylphenyl)sulfanylheptanenitrile is CCOc1ccc(C(C#N)(CCCCCN2CCc3cc(OC)ccc3C2)Sc2ccc(C)cc2)cc1OCC.
What is the InChIKey of 2-(3,4-diethoxyphenyl)-7-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-methylphenyl)sulfanylheptanenitrile?
The InChIKey is UHAROVOYHWBKDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42N2O3S/c1-5-38-32-17-13-29(23-33(32)39-6-2)34(25-35,40-31-15-10-26(3)11-16-31)19-8-7-9-20-36-21-18-27-22-30(37-4)14-12-28(27)24-36/h10-17,22-23H,5-9,18-21,24H2,1-4H3.
What are the key properties of 2-(3,4-diethoxyphenyl)-7-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-methylphenyl)sulfanylheptanenitrile?
2-(3,4-diethoxyphenyl)-7-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-methylphenyl)sulfanylheptanenitrile has a molecular weight of 558.79 g/mol, XLogP of 7.93, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-diethoxyphenyl)-7-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-methylphenyl)sulfanylheptanenitrile is sourced from PubChem (CID 15285553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).