2-(3,4-dimethoxyphenyl)-2-[3-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]propyl]heptanenitrile

C38H44N2O2 — CID 22990996

IUPAC2-(3,4-dimethoxyphenyl)-2-[3-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]propyl]heptanenitrile
SMILESCCCCCC(C#N)(CCCN1CCC(=C2c3ccccc3C=Cc3ccccc32)CC1)c1ccc(OC)c(OC)c1
InChIInChI=1S/C38H44N2O2/c1-4-5-10-22-38(28-39,32-18-19-35(41-2)36(27-32)42-3)23-11-24-40-25-20-31(21-26-40)37-33-14-8-6-12-29(33)16-17-30-13-7-9-15-34(30)37/h6-9,12-19,27H,4-5,10-11,20-26H2,1-3H3
InChIKeyWYDZVDSNVURSNV-UHFFFAOYSA-N
MW560.78 g/mol
LogP8.91
Rot. Bonds11

About 2-(3,4-dimethoxyphenyl)-2-[3-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]propyl]heptanenitrile

2-(3,4-dimethoxyphenyl)-2-[3-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]propyl]heptanenitrile (PubChem CID 22990996) has the molecular formula C38H44N2O2 and a molecular weight of 560.78 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-2-[3-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]propyl]heptanenitrile.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-2-[3-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]propyl]heptanenitrile
PubChem CID22990996
Molecular FormulaC38H44N2O2
Molecular Weight560.78 g/mol
Exact Mass560.34
IUPAC Name2-(3,4-dimethoxyphenyl)-2-[3-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]propyl]heptanenitrile
SMILESCCCCCC(C#N)(CCCN1CCC(=C2c3ccccc3C=Cc3ccccc32)CC1)c1ccc(OC)c(OC)c1
InChIInChI=1S/C38H44N2O2/c1-4-5-10-22-38(28-39,32-18-19-35(41-2)36(27-32)42-3)23-11-24-40-25-20-31(21-26-40)37-33-14-8-6-12-29(33)16-17-30-13-7-9-15-34(30)37/h6-9,12-19,27H,4-5,10-11,20-26H2,1-3H3
InChIKeyWYDZVDSNVURSNV-UHFFFAOYSA-N
XLogP8.91
TPSA45.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.78
LogP ≤ 58.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-2-[3-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]propyl]heptanenitrile?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-2-[3-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]propyl]heptanenitrile (CID 22990996) is 2-(3,4-dimethoxyphenyl)-2-[3-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]propyl]heptanenitrile.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-2-[3-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]propyl]heptanenitrile?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-2-[3-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]propyl]heptanenitrile is CCCCCC(C#N)(CCCN1CCC(=C2c3ccccc3C=Cc3ccccc32)CC1)c1ccc(OC)c(OC)c1.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-2-[3-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]propyl]heptanenitrile?
The InChIKey is WYDZVDSNVURSNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H44N2O2/c1-4-5-10-22-38(28-39,32-18-19-35(41-2)36(27-32)42-3)23-11-24-40-25-20-31(21-26-40)37-33-14-8-6-12-29(33)16-17-30-13-7-9-15-34(30)37/h6-9,12-19,27H,4-5,10-11,20-26H2,1-3H3.
What are the key properties of 2-(3,4-dimethoxyphenyl)-2-[3-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]propyl]heptanenitrile?
2-(3,4-dimethoxyphenyl)-2-[3-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]propyl]heptanenitrile has a molecular weight of 560.78 g/mol, XLogP of 8.91, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-2-[3-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]propyl]heptanenitrile is sourced from PubChem (CID 22990996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).