5,6-dimethoxy-1-[3-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]propyl]-2,3-dihydroindene-1-carbonitrile

C35H36N2O2 — CID 22990998

About 5,6-dimethoxy-1-[3-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]propyl]-2,3-dihydroindene-1-carbonitrile

5,6-dimethoxy-1-[3-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]propyl]-2,3-dihydroindene-1-carbonitrile (PubChem CID 22990998) has the molecular formula C35H36N2O2 and a molecular weight of 516.69 g/mol. Its IUPAC name is 5,6-dimethoxy-1-[3-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]propyl]-2,3-dihydroindene-1-carbonitrile.

Molecular Properties

• Compound Name: 5,6-dimethoxy-1-[3-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]propyl]-2,3-dihydroindene-1-carbonitrile
• PubChem CID: 22990998
• Molecular Formula: C35H36N2O2
• Molecular Weight: 516.69 g/mol
• Exact Mass: 516.28
• IUPAC Name: 5,6-dimethoxy-1-[3-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]propyl]-2,3-dihydroindene-1-carbonitrile
• SMILES: COc1cc2c(cc1OC)C(C#N)(CCCN1CCC(=C3c4ccccc4C=Cc4ccccc43)CC1)CC2
• InChI: InChI=1S/C35H36N2O2/c1-38-32-22-28-14-18-35(24-36,31(28)23-33(32)39-2)17-7-19-37-20-15-27(16-21-37)34-29-10-5-3-8-25(29)12-13-26-9-4-6-11-30(26)34/h3-6,8-13,22-23H,7,14-21H2,1-2H3
• InChIKey: VCCGKYQIRGRURN-UHFFFAOYSA-N
• XLogP: 7.27
• TPSA: 45.49 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.69
LogP ≤ 5	7.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5,6-dimethoxy-1-[3-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]propyl]-2,3-dihydroindene-1-carbonitrile?

The IUPAC name of 5,6-dimethoxy-1-[3-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]propyl]-2,3-dihydroindene-1-carbonitrile (CID 22990998) is 5,6-dimethoxy-1-[3-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]propyl]-2,3-dihydroindene-1-carbonitrile.

What is the SMILES notation for 5,6-dimethoxy-1-[3-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]propyl]-2,3-dihydroindene-1-carbonitrile?

The canonical SMILES for 5,6-dimethoxy-1-[3-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]propyl]-2,3-dihydroindene-1-carbonitrile is COc1cc2c(cc1OC)C(C#N)(CCCN1CCC(=C3c4ccccc4C=Cc4ccccc43)CC1)CC2.

What is the InChIKey of 5,6-dimethoxy-1-[3-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]propyl]-2,3-dihydroindene-1-carbonitrile?

The InChIKey is VCCGKYQIRGRURN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36N2O2/c1-38-32-22-28-14-18-35(24-36,31(28)23-33(32)39-2)17-7-19-37-20-15-27(16-21-37)34-29-10-5-3-8-25(29)12-13-26-9-4-6-11-30(26)34/h3-6,8-13,22-23H,7,14-21H2,1-2H3.

What are the key properties of 5,6-dimethoxy-1-[3-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]propyl]-2,3-dihydroindene-1-carbonitrile?

5,6-dimethoxy-1-[3-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]propyl]-2,3-dihydroindene-1-carbonitrile has a molecular weight of 516.69 g/mol, XLogP of 7.27, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5,6-dimethoxy-1-[3-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]propyl]-2,3-dihydroindene-1-carbonitrile is sourced from PubChem (CID 22990998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).