3-(8-phenyl-1,4-dioxaspiro[4.5]decan-8-yl)-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine

C22H29N3O2 — CID 10316909

IUPAC3-(8-phenyl-1,4-dioxaspiro[4.5]decan-8-yl)-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine
SMILESc1ccc(C2(c3nnc4n3CCCCCC4)CCC3(CC2)OCCO3)cc1
InChIInChI=1S/C22H29N3O2/c1-2-7-15-25-19(10-6-1)23-24-20(25)21(18-8-4-3-5-9-18)11-13-22(14-12-21)26-16-17-27-22/h3-5,8-9H,1-2,6-7,10-17H2
InChIKeyGAYLUVJYVWJUSL-UHFFFAOYSA-N
MW367.49 g/mol
LogP4.00
Rot. Bonds2

About 3-(8-phenyl-1,4-dioxaspiro[4.5]decan-8-yl)-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine

3-(8-phenyl-1,4-dioxaspiro[4.5]decan-8-yl)-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine (PubChem CID 10316909) has the molecular formula C22H29N3O2 and a molecular weight of 367.49 g/mol. Its IUPAC name is 3-(8-phenyl-1,4-dioxaspiro[4.5]decan-8-yl)-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine.

Molecular Properties

Compound Name3-(8-phenyl-1,4-dioxaspiro[4.5]decan-8-yl)-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine
PubChem CID10316909
Molecular FormulaC22H29N3O2
Molecular Weight367.49 g/mol
Exact Mass367.23
IUPAC Name3-(8-phenyl-1,4-dioxaspiro[4.5]decan-8-yl)-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine
SMILESc1ccc(C2(c3nnc4n3CCCCCC4)CCC3(CC2)OCCO3)cc1
InChIInChI=1S/C22H29N3O2/c1-2-7-15-25-19(10-6-1)23-24-20(25)21(18-8-4-3-5-9-18)11-13-22(14-12-21)26-16-17-27-22/h3-5,8-9H,1-2,6-7,10-17H2
InChIKeyGAYLUVJYVWJUSL-UHFFFAOYSA-N
XLogP4.00
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.49
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-(8-phenyl-1,4-dioxaspiro[4.5]decan-8-yl)-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(8-phenyl-1,4-dioxaspiro[4.5]decan-8-yl)-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine?
The IUPAC name of 3-(8-phenyl-1,4-dioxaspiro[4.5]decan-8-yl)-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine (CID 10316909) is 3-(8-phenyl-1,4-dioxaspiro[4.5]decan-8-yl)-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine.
What is the SMILES notation for 3-(8-phenyl-1,4-dioxaspiro[4.5]decan-8-yl)-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine?
The canonical SMILES for 3-(8-phenyl-1,4-dioxaspiro[4.5]decan-8-yl)-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine is c1ccc(C2(c3nnc4n3CCCCCC4)CCC3(CC2)OCCO3)cc1.
What is the InChIKey of 3-(8-phenyl-1,4-dioxaspiro[4.5]decan-8-yl)-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine?
The InChIKey is GAYLUVJYVWJUSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O2/c1-2-7-15-25-19(10-6-1)23-24-20(25)21(18-8-4-3-5-9-18)11-13-22(14-12-21)26-16-17-27-22/h3-5,8-9H,1-2,6-7,10-17H2.
What are the key properties of 3-(8-phenyl-1,4-dioxaspiro[4.5]decan-8-yl)-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine?
3-(8-phenyl-1,4-dioxaspiro[4.5]decan-8-yl)-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine has a molecular weight of 367.49 g/mol, XLogP of 4.00, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(8-phenyl-1,4-dioxaspiro[4.5]decan-8-yl)-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine is sourced from PubChem (CID 10316909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).