9-[(1-phenyltriazol-4-yl)methyl]-1-oxa-9-azaspiro[4.6]undecane

C18H24N4O — CID 77095087

IUPAC9-[(1-phenyltriazol-4-yl)methyl]-1-oxa-9-azaspiro[4.6]undecane
SMILESc1ccc(-n2cc(CN3CCCC4(CCCO4)CC3)nn2)cc1
InChIInChI=1S/C18H24N4O/c1-2-6-17(7-3-1)22-15-16(19-20-22)14-21-11-4-8-18(10-12-21)9-5-13-23-18/h1-3,6-7,15H,4-5,8-14H2
InChIKeyGGVWHLMNNWBUET-UHFFFAOYSA-N
MW312.42 g/mol
LogP2.80
Rot. Bonds3

About 9-[(1-phenyltriazol-4-yl)methyl]-1-oxa-9-azaspiro[4.6]undecane

9-[(1-phenyltriazol-4-yl)methyl]-1-oxa-9-azaspiro[4.6]undecane (PubChem CID 77095087) has the molecular formula C18H24N4O and a molecular weight of 312.42 g/mol. Its IUPAC name is 9-[(1-phenyltriazol-4-yl)methyl]-1-oxa-9-azaspiro[4.6]undecane.

Molecular Properties

Compound Name9-[(1-phenyltriazol-4-yl)methyl]-1-oxa-9-azaspiro[4.6]undecane
PubChem CID77095087
Molecular FormulaC18H24N4O
Molecular Weight312.42 g/mol
Exact Mass312.20
IUPAC Name9-[(1-phenyltriazol-4-yl)methyl]-1-oxa-9-azaspiro[4.6]undecane
SMILESc1ccc(-n2cc(CN3CCCC4(CCCO4)CC3)nn2)cc1
InChIInChI=1S/C18H24N4O/c1-2-6-17(7-3-1)22-15-16(19-20-22)14-21-11-4-8-18(10-12-21)9-5-13-23-18/h1-3,6-7,15H,4-5,8-14H2
InChIKeyGGVWHLMNNWBUET-UHFFFAOYSA-N
XLogP2.80
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.42
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 9-[(1-phenyltriazol-4-yl)methyl]-1-oxa-9-azaspiro[4.6]undecane?
The IUPAC name of 9-[(1-phenyltriazol-4-yl)methyl]-1-oxa-9-azaspiro[4.6]undecane (CID 77095087) is 9-[(1-phenyltriazol-4-yl)methyl]-1-oxa-9-azaspiro[4.6]undecane.
What is the SMILES notation for 9-[(1-phenyltriazol-4-yl)methyl]-1-oxa-9-azaspiro[4.6]undecane?
The canonical SMILES for 9-[(1-phenyltriazol-4-yl)methyl]-1-oxa-9-azaspiro[4.6]undecane is c1ccc(-n2cc(CN3CCCC4(CCCO4)CC3)nn2)cc1.
What is the InChIKey of 9-[(1-phenyltriazol-4-yl)methyl]-1-oxa-9-azaspiro[4.6]undecane?
The InChIKey is GGVWHLMNNWBUET-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O/c1-2-6-17(7-3-1)22-15-16(19-20-22)14-21-11-4-8-18(10-12-21)9-5-13-23-18/h1-3,6-7,15H,4-5,8-14H2.
What are the key properties of 9-[(1-phenyltriazol-4-yl)methyl]-1-oxa-9-azaspiro[4.6]undecane?
9-[(1-phenyltriazol-4-yl)methyl]-1-oxa-9-azaspiro[4.6]undecane has a molecular weight of 312.42 g/mol, XLogP of 2.80, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(1-phenyltriazol-4-yl)methyl]-1-oxa-9-azaspiro[4.6]undecane is sourced from PubChem (CID 77095087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).