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

C25H29NO2 — CID 10068081

IUPACethyl 3-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)piperidin-1-yl]propanoate
SMILESCCOC(=O)CCN1CCC(=C2c3ccccc3CCc3ccccc32)CC1
InChIInChI=1S/C25H29NO2/c1-2-28-24(27)15-18-26-16-13-21(14-17-26)25-22-9-5-3-7-19(22)11-12-20-8-4-6-10-23(20)25/h3-10H,2,11-18H2,1H3
InChIKeyKVVSNQULDBJALR-UHFFFAOYSA-N
MW375.51 g/mol
LogP4.64
Rot. Bonds4

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

ethyl 3-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)piperidin-1-yl]propanoate (PubChem CID 10068081) has the molecular formula C25H29NO2 and a molecular weight of 375.51 g/mol. Its IUPAC name is ethyl 3-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)piperidin-1-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)piperidin-1-yl]propanoate
PubChem CID10068081
Molecular FormulaC25H29NO2
Molecular Weight375.51 g/mol
Exact Mass375.22
IUPAC Nameethyl 3-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)piperidin-1-yl]propanoate
SMILESCCOC(=O)CCN1CCC(=C2c3ccccc3CCc3ccccc32)CC1
InChIInChI=1S/C25H29NO2/c1-2-28-24(27)15-18-26-16-13-21(14-17-26)25-22-9-5-3-7-19(22)11-12-20-8-4-6-10-23(20)25/h3-10H,2,11-18H2,1H3
InChIKeyKVVSNQULDBJALR-UHFFFAOYSA-N
XLogP4.64
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.51
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'styrene_A(13)', 'substructure': 'N/A'}

Analyze ethyl 3-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)piperidin-1-yl]propanoate with MolForge

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Related Compounds

ReN 1869
CID 9799039
1-Phenethyl-4-propionyloxypiperidine
CID 91725431
Ethyl 1-(3-phenylbutyl)-3-piperidinecarboxylate
CID 2845640
1-[4-(2-Tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)piperidin-1-yl]ethanone
CID 14885641
Methyl 4-{tricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,12,14-hexaen-2-ylidene}piperidine-1-carboxylate
CID 491983
Acetic acid 2-(4-phenyl-piperidin-1-yl)-ethyl ester
CID 15925891
1-(2-Acetoxy-ethyl)-1-methyl-4-phenyl-piperidinium
CID 15925894
1-[3-(2-Tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]piperidine-3-carboxylic acid
CID 9998698
4-[4-(2-Tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperazin-1-yl]but-2-ynyl acetate
CID 10916092
3-[Methyl-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]amino]propanoic acid
CID 14463246
Ethyl 1-(4,4-diphenylbut-3-en-1-yl)piperidine-3-carboxylate
CID 44372764
1-(4-Benzyl piperidin-1-yl)-ethyl acetate
CID 76319412

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)piperidin-1-yl]propanoate?
The IUPAC name of ethyl 3-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)piperidin-1-yl]propanoate (CID 10068081) is ethyl 3-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)piperidin-1-yl]propanoate.
What is the SMILES notation for ethyl 3-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)piperidin-1-yl]propanoate?
The canonical SMILES for ethyl 3-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)piperidin-1-yl]propanoate is CCOC(=O)CCN1CCC(=C2c3ccccc3CCc3ccccc32)CC1.
What is the InChIKey of ethyl 3-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)piperidin-1-yl]propanoate?
The InChIKey is KVVSNQULDBJALR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29NO2/c1-2-28-24(27)15-18-26-16-13-21(14-17-26)25-22-9-5-3-7-19(22)11-12-20-8-4-6-10-23(20)25/h3-10H,2,11-18H2,1H3.
What are the key properties of ethyl 3-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)piperidin-1-yl]propanoate?
ethyl 3-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)piperidin-1-yl]propanoate has a molecular weight of 375.51 g/mol, XLogP of 4.64, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)piperidin-1-yl]propanoate is sourced from PubChem (CID 10068081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).