2-ethyl-5-[2-(2-piperidin-1-ylethyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl]-1,3,4-oxadiazole

C26H31N3O — CID 21448665

IUPAC2-ethyl-5-[2-(2-piperidin-1-ylethyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl]-1,3,4-oxadiazole
SMILESCCc1nnc(C2(CCN3CCCCC3)c3ccccc3CCc3ccccc32)o1
InChIInChI=1S/C26H31N3O/c1-2-24-27-28-25(30-24)26(16-19-29-17-8-3-9-18-29)22-12-6-4-10-20(22)14-15-21-11-5-7-13-23(21)26/h4-7,10-13H,2-3,8-9,14-19H2,1H3
InChIKeyNQDCUZLOMWJMDQ-UHFFFAOYSA-N
MW401.55 g/mol
LogP4.94
Rot. Bonds5

About 2-ethyl-5-[2-(2-piperidin-1-ylethyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl]-1,3,4-oxadiazole

2-ethyl-5-[2-(2-piperidin-1-ylethyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl]-1,3,4-oxadiazole (PubChem CID 21448665) has the molecular formula C26H31N3O and a molecular weight of 401.55 g/mol. Its IUPAC name is 2-ethyl-5-[2-(2-piperidin-1-ylethyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-ethyl-5-[2-(2-piperidin-1-ylethyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl]-1,3,4-oxadiazole
PubChem CID21448665
Molecular FormulaC26H31N3O
Molecular Weight401.55 g/mol
Exact Mass401.25
IUPAC Name2-ethyl-5-[2-(2-piperidin-1-ylethyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl]-1,3,4-oxadiazole
SMILESCCc1nnc(C2(CCN3CCCCC3)c3ccccc3CCc3ccccc32)o1
InChIInChI=1S/C26H31N3O/c1-2-24-27-28-25(30-24)26(16-19-29-17-8-3-9-18-29)22-12-6-4-10-20(22)14-15-21-11-5-7-13-23(21)26/h4-7,10-13H,2-3,8-9,14-19H2,1H3
InChIKeyNQDCUZLOMWJMDQ-UHFFFAOYSA-N
XLogP4.94
TPSA42.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.55
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-5-[2-(2-piperidin-1-ylethyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl]-1,3,4-oxadiazole?
The IUPAC name of 2-ethyl-5-[2-(2-piperidin-1-ylethyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl]-1,3,4-oxadiazole (CID 21448665) is 2-ethyl-5-[2-(2-piperidin-1-ylethyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-ethyl-5-[2-(2-piperidin-1-ylethyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-ethyl-5-[2-(2-piperidin-1-ylethyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl]-1,3,4-oxadiazole is CCc1nnc(C2(CCN3CCCCC3)c3ccccc3CCc3ccccc32)o1.
What is the InChIKey of 2-ethyl-5-[2-(2-piperidin-1-ylethyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl]-1,3,4-oxadiazole?
The InChIKey is NQDCUZLOMWJMDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O/c1-2-24-27-28-25(30-24)26(16-19-29-17-8-3-9-18-29)22-12-6-4-10-20(22)14-15-21-11-5-7-13-23(21)26/h4-7,10-13H,2-3,8-9,14-19H2,1H3.
What are the key properties of 2-ethyl-5-[2-(2-piperidin-1-ylethyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl]-1,3,4-oxadiazole?
2-ethyl-5-[2-(2-piperidin-1-ylethyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl]-1,3,4-oxadiazole has a molecular weight of 401.55 g/mol, XLogP of 4.94, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-5-[2-(2-piperidin-1-ylethyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl]-1,3,4-oxadiazole is sourced from PubChem (CID 21448665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).