7-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-(1,2,4-triazol-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane

C17H25N5O3 — CID 134078407

IUPAC7-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-(1,2,4-triazol-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane
SMILESCc1noc(C)c1CN1CCOCC2(CCC(Cn3cncn3)O2)C1
InChIInChI=1S/C17H25N5O3/c1-13-16(14(2)25-20-13)8-21-5-6-23-10-17(9-21)4-3-15(24-17)7-22-12-18-11-19-22/h11-12,15H,3-10H2,1-2H3
InChIKeyCXPBBJQIJOPDEB-UHFFFAOYSA-N
MW347.42 g/mol
LogP1.33
Rot. Bonds4

About 7-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-(1,2,4-triazol-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane

7-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-(1,2,4-triazol-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane (PubChem CID 134078407) has the molecular formula C17H25N5O3 and a molecular weight of 347.42 g/mol. Its IUPAC name is 7-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-(1,2,4-triazol-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane.

Molecular Properties

Compound Name7-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-(1,2,4-triazol-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane
PubChem CID134078407
Molecular FormulaC17H25N5O3
Molecular Weight347.42 g/mol
Exact Mass347.20
IUPAC Name7-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-(1,2,4-triazol-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane
SMILESCc1noc(C)c1CN1CCOCC2(CCC(Cn3cncn3)O2)C1
InChIInChI=1S/C17H25N5O3/c1-13-16(14(2)25-20-13)8-21-5-6-23-10-17(9-21)4-3-15(24-17)7-22-12-18-11-19-22/h11-12,15H,3-10H2,1-2H3
InChIKeyCXPBBJQIJOPDEB-UHFFFAOYSA-N
XLogP1.33
TPSA78.44 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 7-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-(1,2,4-triazol-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane with MolForge

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Related Compounds

(2R,5R)-7-pyrimidin-2-yl-2-(1,2,4-triazol-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane
CID 97385934
7-benzyl-2-(1,2,4-triazol-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane;2,2,2-trifluoroacetic acid
CID 155826406
3,5-dimethyl-4-[[(3R)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]-1,2-oxazole
CID 95311320
(2R,5R)-7-propylsulfonyl-2-(1,2,4-triazol-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane
CID 97452248
(2R,5S)-2-(morpholin-4-ylmethyl)-7-(pyridin-4-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane
CID 97375510
7-[(1-methylpyrazol-4-yl)methyl]-2-(pyrrolidin-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane
CID 131655578
(2S,5S)-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-7-(furan-2-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane
CID 97452295
(5S)-10-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-(oxan-4-yl)-7-oxa-2,10-diazaspiro[4.6]undecane
CID 97384859
(2S,5S)-2-(pyrazol-1-ylmethyl)-7-(thiophen-2-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane
CID 124910899
(2S,5S)-7-[(4-fluorophenyl)methyl]-2-(morpholin-4-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane
CID 124784205
(5S)-10-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-(thiophen-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane
CID 97384929
10-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-(thiophen-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane
CID 131646878

Frequently Asked Questions

What is the IUPAC name of 7-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-(1,2,4-triazol-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane?
The IUPAC name of 7-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-(1,2,4-triazol-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane (CID 134078407) is 7-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-(1,2,4-triazol-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane.
What is the SMILES notation for 7-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-(1,2,4-triazol-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane?
The canonical SMILES for 7-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-(1,2,4-triazol-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane is Cc1noc(C)c1CN1CCOCC2(CCC(Cn3cncn3)O2)C1.
What is the InChIKey of 7-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-(1,2,4-triazol-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane?
The InChIKey is CXPBBJQIJOPDEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5O3/c1-13-16(14(2)25-20-13)8-21-5-6-23-10-17(9-21)4-3-15(24-17)7-22-12-18-11-19-22/h11-12,15H,3-10H2,1-2H3.
What are the key properties of 7-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-(1,2,4-triazol-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane?
7-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-(1,2,4-triazol-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane has a molecular weight of 347.42 g/mol, XLogP of 1.33, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-(1,2,4-triazol-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane is sourced from PubChem (CID 134078407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).