1,10-dimethyl-4-[(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl]-1,4,10-triazaspiro[5.6]dodecan-9-one

C17H25N7O2 — CID 70714231

IUPAC1,10-dimethyl-4-[(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl]-1,4,10-triazaspiro[5.6]dodecan-9-one
SMILESCN1CCC2(CCC1=O)CN(Cc1cc(=O)n3[nH]cnc3n1)CCN2C
InChIInChI=1S/C17H25N7O2/c1-21-6-5-17(4-3-14(21)25)11-23(8-7-22(17)2)10-13-9-15(26)24-16(20-13)18-12-19-24/h9,12H,3-8,10-11H2,1-2H3,(H,18,19,20)
InChIKeyOEFHRZHKFYDQND-UHFFFAOYSA-N
MW359.43 g/mol
LogP-0.45
Rot. Bonds2

About 1,10-dimethyl-4-[(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl]-1,4,10-triazaspiro[5.6]dodecan-9-one

1,10-dimethyl-4-[(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl]-1,4,10-triazaspiro[5.6]dodecan-9-one (PubChem CID 70714231) has the molecular formula C17H25N7O2 and a molecular weight of 359.43 g/mol. Its IUPAC name is 1,10-dimethyl-4-[(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl]-1,4,10-triazaspiro[5.6]dodecan-9-one.

Molecular Properties

Compound Name1,10-dimethyl-4-[(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl]-1,4,10-triazaspiro[5.6]dodecan-9-one
PubChem CID70714231
Molecular FormulaC17H25N7O2
Molecular Weight359.43 g/mol
Exact Mass359.21
IUPAC Name1,10-dimethyl-4-[(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl]-1,4,10-triazaspiro[5.6]dodecan-9-one
SMILESCN1CCC2(CCC1=O)CN(Cc1cc(=O)n3[nH]cnc3n1)CCN2C
InChIInChI=1S/C17H25N7O2/c1-21-6-5-17(4-3-14(21)25)11-23(8-7-22(17)2)10-13-9-15(26)24-16(20-13)18-12-19-24/h9,12H,3-8,10-11H2,1-2H3,(H,18,19,20)
InChIKeyOEFHRZHKFYDQND-UHFFFAOYSA-N
XLogP-0.45
TPSA89.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 5-0.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1,10-dimethyl-4-[(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl]-1,4,10-triazaspiro[5.6]dodecan-9-one?
The IUPAC name of 1,10-dimethyl-4-[(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl]-1,4,10-triazaspiro[5.6]dodecan-9-one (CID 70714231) is 1,10-dimethyl-4-[(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl]-1,4,10-triazaspiro[5.6]dodecan-9-one.
What is the SMILES notation for 1,10-dimethyl-4-[(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl]-1,4,10-triazaspiro[5.6]dodecan-9-one?
The canonical SMILES for 1,10-dimethyl-4-[(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl]-1,4,10-triazaspiro[5.6]dodecan-9-one is CN1CCC2(CCC1=O)CN(Cc1cc(=O)n3[nH]cnc3n1)CCN2C.
What is the InChIKey of 1,10-dimethyl-4-[(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl]-1,4,10-triazaspiro[5.6]dodecan-9-one?
The InChIKey is OEFHRZHKFYDQND-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N7O2/c1-21-6-5-17(4-3-14(21)25)11-23(8-7-22(17)2)10-13-9-15(26)24-16(20-13)18-12-19-24/h9,12H,3-8,10-11H2,1-2H3,(H,18,19,20).
What are the key properties of 1,10-dimethyl-4-[(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl]-1,4,10-triazaspiro[5.6]dodecan-9-one?
1,10-dimethyl-4-[(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl]-1,4,10-triazaspiro[5.6]dodecan-9-one has a molecular weight of 359.43 g/mol, XLogP of -0.45, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,10-dimethyl-4-[(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl]-1,4,10-triazaspiro[5.6]dodecan-9-one is sourced from PubChem (CID 70714231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).