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

C25H27NO2 — CID 19906322

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

ethyl 2-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]propanoate (PubChem CID 19906322) has the molecular formula C25H27NO2 and a molecular weight of 373.50 g/mol. Its IUPAC name is ethyl 2-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]propanoate.

Molecular Properties

• Compound Name: ethyl 2-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]propanoate
• PubChem CID: 19906322
• Molecular Formula: C25H27NO2
• Molecular Weight: 373.50 g/mol
• Exact Mass: 373.20
• IUPAC Name: ethyl 2-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]propanoate
• SMILES: CCOC(=O)C(C)N1CCC(=C2c3ccccc3C=Cc3ccccc32)CC1
• InChI: InChI=1S/C25H27NO2/c1-3-28-25(27)18(2)26-16-14-21(15-17-26)24-22-10-6-4-8-19(22)12-13-20-9-5-7-11-23(20)24/h4-13,18H,3,14-17H2,1-2H3
• InChIKey: NAMQBHDEUHBYER-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 29.54 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	373.50
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of ethyl 2-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]propanoate (CID 19906322) is ethyl 2-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]propanoate.

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

The canonical SMILES for ethyl 2-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]propanoate is CCOC(=O)C(C)N1CCC(=C2c3ccccc3C=Cc3ccccc32)CC1.

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

The InChIKey is NAMQBHDEUHBYER-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27NO2/c1-3-28-25(27)18(2)26-16-14-21(15-17-26)24-22-10-6-4-8-19(22)12-13-20-9-5-7-11-23(20)24/h4-13,18H,3,14-17H2,1-2H3.

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

ethyl 2-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]propanoate has a molecular weight of 373.50 g/mol, XLogP of 5.02, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]propanoate is sourced from PubChem (CID 19906322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).