1-[1-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]pyrrolidin-2-yl]ethanone

C24H27NO — CID 54380202

IUPAC1-[1-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]pyrrolidin-2-yl]ethanone
SMILESCC(=O)C1CCCN1CCC=C1c2ccccc2CCc2ccccc21
InChIInChI=1S/C24H27NO/c1-18(26)24-13-7-17-25(24)16-6-12-23-21-10-4-2-8-19(21)14-15-20-9-3-5-11-22(20)23/h2-5,8-12,24H,6-7,13-17H2,1H3
InChIKeyUZIZYZDGVOOTGC-UHFFFAOYSA-N
MW345.49 g/mol
LogP4.66
Rot. Bonds4

About 1-[1-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]pyrrolidin-2-yl]ethanone

1-[1-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]pyrrolidin-2-yl]ethanone (PubChem CID 54380202) has the molecular formula C24H27NO and a molecular weight of 345.49 g/mol. Its IUPAC name is 1-[1-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]pyrrolidin-2-yl]ethanone.

Molecular Properties

Compound Name1-[1-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]pyrrolidin-2-yl]ethanone
PubChem CID54380202
Molecular FormulaC24H27NO
Molecular Weight345.49 g/mol
Exact Mass345.21
IUPAC Name1-[1-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]pyrrolidin-2-yl]ethanone
SMILESCC(=O)C1CCCN1CCC=C1c2ccccc2CCc2ccccc21
InChIInChI=1S/C24H27NO/c1-18(26)24-13-7-17-25(24)16-6-12-23-21-10-4-2-8-19(21)14-15-20-9-3-5-11-22(20)23/h2-5,8-12,24H,6-7,13-17H2,1H3
InChIKeyUZIZYZDGVOOTGC-UHFFFAOYSA-N
XLogP4.66
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.49
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[1-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]pyrrolidin-2-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]pyrrolidin-2-yl]ethanone?
The IUPAC name of 1-[1-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]pyrrolidin-2-yl]ethanone (CID 54380202) is 1-[1-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]pyrrolidin-2-yl]ethanone.
What is the SMILES notation for 1-[1-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]pyrrolidin-2-yl]ethanone?
The canonical SMILES for 1-[1-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]pyrrolidin-2-yl]ethanone is CC(=O)C1CCCN1CCC=C1c2ccccc2CCc2ccccc21.
What is the InChIKey of 1-[1-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]pyrrolidin-2-yl]ethanone?
The InChIKey is UZIZYZDGVOOTGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO/c1-18(26)24-13-7-17-25(24)16-6-12-23-21-10-4-2-8-19(21)14-15-20-9-3-5-11-22(20)23/h2-5,8-12,24H,6-7,13-17H2,1H3.
What are the key properties of 1-[1-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]pyrrolidin-2-yl]ethanone?
1-[1-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]pyrrolidin-2-yl]ethanone has a molecular weight of 345.49 g/mol, XLogP of 4.66, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]pyrrolidin-2-yl]ethanone is sourced from PubChem (CID 54380202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).