9-(5-methoxy-1-methyl-1,2,4-triazole-3-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one

C13H19N5O4 — CID 162634902

IUPAC9-(5-methoxy-1-methyl-1,2,4-triazole-3-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
SMILESCOc1nc(C(=O)N2CCC3(CC2)CNC(=O)CO3)nn1C
InChIInChI=1S/C13H19N5O4/c1-17-12(21-2)15-10(16-17)11(20)18-5-3-13(4-6-18)8-14-9(19)7-22-13/h3-8H2,1-2H3,(H,14,19)
InChIKeyDWHZQNZFCVAWLX-UHFFFAOYSA-N
MW309.33 g/mol
LogP-1.06
Rot. Bonds2

About 9-(5-methoxy-1-methyl-1,2,4-triazole-3-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one

9-(5-methoxy-1-methyl-1,2,4-triazole-3-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one (PubChem CID 162634902) has the molecular formula C13H19N5O4 and a molecular weight of 309.33 g/mol. Its IUPAC name is 9-(5-methoxy-1-methyl-1,2,4-triazole-3-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name9-(5-methoxy-1-methyl-1,2,4-triazole-3-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
PubChem CID162634902
Molecular FormulaC13H19N5O4
Molecular Weight309.33 g/mol
Exact Mass309.14
IUPAC Name9-(5-methoxy-1-methyl-1,2,4-triazole-3-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
SMILESCOc1nc(C(=O)N2CCC3(CC2)CNC(=O)CO3)nn1C
InChIInChI=1S/C13H19N5O4/c1-17-12(21-2)15-10(16-17)11(20)18-5-3-13(4-6-18)8-14-9(19)7-22-13/h3-8H2,1-2H3,(H,14,19)
InChIKeyDWHZQNZFCVAWLX-UHFFFAOYSA-N
XLogP-1.06
TPSA98.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.33
LogP ≤ 5-1.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

9-(5-methoxypyrimidine-2-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 131686408
1'-(5-methoxy-1-methyl-1,2,4-triazole-3-carbonyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxylic acid
CID 164691982
9-[4-(3,5-dimethylpyrazol-1-yl)benzoyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 162638587
9-(1-oxo-2,3-dihydroindene-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 162630313
9-(pyridine-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid
CID 155838295
9-[4-(difluoromethoxy)benzoyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 162631631
1-(3-oxo-1-oxa-4,9-diazaspiro[5.5]undecane-9-carbonyl)cyclopentane-1-carbonitrile
CID 131686775
9-(1,3-benzothiazole-7-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 162637356
9-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 162629408
9-[3-(2-methyl-6-oxo-1-pyridinyl)propanoyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 162631980
2-(4,6-dimethylpyridine-2-carbonyl)-5-oxa-2,8-diazaspiro[3.5]nonan-7-one
CID 166306717
2-(5-chloropyridine-2-carbonyl)-6-oxa-2,9-diazaspiro[4.5]decan-8-one
CID 139598609

Frequently Asked Questions

What is the IUPAC name of 9-(5-methoxy-1-methyl-1,2,4-triazole-3-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The IUPAC name of 9-(5-methoxy-1-methyl-1,2,4-triazole-3-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one (CID 162634902) is 9-(5-methoxy-1-methyl-1,2,4-triazole-3-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for 9-(5-methoxy-1-methyl-1,2,4-triazole-3-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for 9-(5-methoxy-1-methyl-1,2,4-triazole-3-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one is COc1nc(C(=O)N2CCC3(CC2)CNC(=O)CO3)nn1C.
What is the InChIKey of 9-(5-methoxy-1-methyl-1,2,4-triazole-3-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The InChIKey is DWHZQNZFCVAWLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N5O4/c1-17-12(21-2)15-10(16-17)11(20)18-5-3-13(4-6-18)8-14-9(19)7-22-13/h3-8H2,1-2H3,(H,14,19).
What are the key properties of 9-(5-methoxy-1-methyl-1,2,4-triazole-3-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
9-(5-methoxy-1-methyl-1,2,4-triazole-3-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one has a molecular weight of 309.33 g/mol, XLogP of -1.06, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(5-methoxy-1-methyl-1,2,4-triazole-3-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 162634902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).