1-[4-(2-prop-2-enyl-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone

C25H27NO — CID 21474132

IUPAC1-[4-(2-prop-2-enyl-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone
SMILESC=CCC1(C2=CCN(C(C)=O)CC2)c2ccccc2CCc2ccccc21
InChIInChI=1S/C25H27NO/c1-3-16-25(22-14-17-26(18-15-22)19(2)27)23-10-6-4-8-20(23)12-13-21-9-5-7-11-24(21)25/h3-11,14H,1,12-13,15-18H2,2H3
InChIKeyIMXRLHRXGRYDRG-UHFFFAOYSA-N
MW357.50 g/mol
LogP4.83
Rot. Bonds3

About 1-[4-(2-prop-2-enyl-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone

1-[4-(2-prop-2-enyl-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone (PubChem CID 21474132) has the molecular formula C25H27NO and a molecular weight of 357.50 g/mol. Its IUPAC name is 1-[4-(2-prop-2-enyl-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-(2-prop-2-enyl-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone
PubChem CID21474132
Molecular FormulaC25H27NO
Molecular Weight357.50 g/mol
Exact Mass357.21
IUPAC Name1-[4-(2-prop-2-enyl-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone
SMILESC=CCC1(C2=CCN(C(C)=O)CC2)c2ccccc2CCc2ccccc21
InChIInChI=1S/C25H27NO/c1-3-16-25(22-14-17-26(18-15-22)19(2)27)23-10-6-4-8-20(23)12-13-21-9-5-7-11-24(21)25/h3-11,14H,1,12-13,15-18H2,2H3
InChIKeyIMXRLHRXGRYDRG-UHFFFAOYSA-N
XLogP4.83
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.50
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-[4-(2-prop-2-enyl-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-prop-2-enyl-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone?
The IUPAC name of 1-[4-(2-prop-2-enyl-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone (CID 21474132) is 1-[4-(2-prop-2-enyl-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone.
What is the SMILES notation for 1-[4-(2-prop-2-enyl-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone?
The canonical SMILES for 1-[4-(2-prop-2-enyl-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone is C=CCC1(C2=CCN(C(C)=O)CC2)c2ccccc2CCc2ccccc21.
What is the InChIKey of 1-[4-(2-prop-2-enyl-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone?
The InChIKey is IMXRLHRXGRYDRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27NO/c1-3-16-25(22-14-17-26(18-15-22)19(2)27)23-10-6-4-8-20(23)12-13-21-9-5-7-11-24(21)25/h3-11,14H,1,12-13,15-18H2,2H3.
What are the key properties of 1-[4-(2-prop-2-enyl-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone?
1-[4-(2-prop-2-enyl-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone has a molecular weight of 357.50 g/mol, XLogP of 4.83, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-prop-2-enyl-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone is sourced from PubChem (CID 21474132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).