methyl 4-(5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocin-3-yl)bicyclo[2.2.2]octane-1-carboxylate

C18H27N3O2 — CID 11278558

IUPACmethyl 4-(5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocin-3-yl)bicyclo[2.2.2]octane-1-carboxylate
SMILESCOC(=O)C12CCC(c3nnc4n3CCCCCC4)(CC1)CC2
InChIInChI=1S/C18H27N3O2/c1-23-16(22)18-10-7-17(8-11-18,9-12-18)15-20-19-14-6-4-2-3-5-13-21(14)15/h2-13H2,1H3
InChIKeyIZAFVIFMEVBOTI-UHFFFAOYSA-N
MW317.43 g/mol
LogP3.16
Rot. Bonds2

About methyl 4-(5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocin-3-yl)bicyclo[2.2.2]octane-1-carboxylate

methyl 4-(5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocin-3-yl)bicyclo[2.2.2]octane-1-carboxylate (PubChem CID 11278558) has the molecular formula C18H27N3O2 and a molecular weight of 317.43 g/mol. Its IUPAC name is methyl 4-(5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocin-3-yl)bicyclo[2.2.2]octane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-(5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocin-3-yl)bicyclo[2.2.2]octane-1-carboxylate
PubChem CID11278558
Molecular FormulaC18H27N3O2
Molecular Weight317.43 g/mol
Exact Mass317.21
IUPAC Namemethyl 4-(5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocin-3-yl)bicyclo[2.2.2]octane-1-carboxylate
SMILESCOC(=O)C12CCC(c3nnc4n3CCCCCC4)(CC1)CC2
InChIInChI=1S/C18H27N3O2/c1-23-16(22)18-10-7-17(8-11-18,9-12-18)15-20-19-14-6-4-2-3-5-13-21(14)15/h2-13H2,1H3
InChIKeyIZAFVIFMEVBOTI-UHFFFAOYSA-N
XLogP3.16
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 4-(5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocin-3-yl)bicyclo[2.2.2]octane-1-carboxylate with MolForge

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Related Compounds

ethyl 1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)cyclobutane-1-carboxylate
CID 79471638
3-(1-adamantyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 3630776
3-(4-methoxyoxan-4-yl)-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine
CID 167913912
1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)cyclopropan-1-amine
CID 65465834
3-(3,5-dimethyl-1-adamantyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 59656183
2-[4-(5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocin-3-yl)-1-bicyclo[2.2.2]octanyl]-5-(trifluoromethyl)-1,3-thiazole
CID 11246867
3-(3-bromo-1-adamantyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 59656014
3-[1-(4-methylphenyl)cyclohexyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine
CID 10381554
2-methoxy-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)butanamide
CID 47460581
(2R)-2-methoxy-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)butanamide
CID 94216506
methyl 4-(cyclohexanecarbonyl)bicyclo[2.2.2]octane-1-carboxylate
CID 134962529
3-[1-(3,4-difluorophenyl)cyclobutyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine
CID 20724868

Frequently Asked Questions

What is the IUPAC name of methyl 4-(5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocin-3-yl)bicyclo[2.2.2]octane-1-carboxylate?
The IUPAC name of methyl 4-(5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocin-3-yl)bicyclo[2.2.2]octane-1-carboxylate (CID 11278558) is methyl 4-(5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocin-3-yl)bicyclo[2.2.2]octane-1-carboxylate.
What is the SMILES notation for methyl 4-(5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocin-3-yl)bicyclo[2.2.2]octane-1-carboxylate?
The canonical SMILES for methyl 4-(5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocin-3-yl)bicyclo[2.2.2]octane-1-carboxylate is COC(=O)C12CCC(c3nnc4n3CCCCCC4)(CC1)CC2.
What is the InChIKey of methyl 4-(5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocin-3-yl)bicyclo[2.2.2]octane-1-carboxylate?
The InChIKey is IZAFVIFMEVBOTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O2/c1-23-16(22)18-10-7-17(8-11-18,9-12-18)15-20-19-14-6-4-2-3-5-13-21(14)15/h2-13H2,1H3.
What are the key properties of methyl 4-(5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocin-3-yl)bicyclo[2.2.2]octane-1-carboxylate?
methyl 4-(5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocin-3-yl)bicyclo[2.2.2]octane-1-carboxylate has a molecular weight of 317.43 g/mol, XLogP of 3.16, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocin-3-yl)bicyclo[2.2.2]octane-1-carboxylate is sourced from PubChem (CID 11278558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).