6-[(1R,5S)-6-methyl-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

C14H16N6O3 — CID 133123237

IUPAC6-[(1R,5S)-6-methyl-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCN1C(=O)[C@@H]2CC[C@H]1CN(C(=O)c1cnc3nc[nH]n3c1=O)C2
InChIInChI=1S/C14H16N6O3/c1-18-9-3-2-8(11(18)21)5-19(6-9)12(22)10-4-15-14-16-7-17-20(14)13(10)23/h4,7-9H,2-3,5-6H2,1H3,(H,15,16,17)/t8-,9+/m1/s1
InChIKeyNBQYOTKMKDGRPW-BDAKNGLRSA-N
MW316.32 g/mol
LogP-0.89
Rot. Bonds1

About 6-[(1R,5S)-6-methyl-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

6-[(1R,5S)-6-methyl-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 133123237) has the molecular formula C14H16N6O3 and a molecular weight of 316.32 g/mol. Its IUPAC name is 6-[(1R,5S)-6-methyl-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name6-[(1R,5S)-6-methyl-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID133123237
Molecular FormulaC14H16N6O3
Molecular Weight316.32 g/mol
Exact Mass316.13
IUPAC Name6-[(1R,5S)-6-methyl-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCN1C(=O)[C@@H]2CC[C@H]1CN(C(=O)c1cnc3nc[nH]n3c1=O)C2
InChIInChI=1S/C14H16N6O3/c1-18-9-3-2-8(11(18)21)5-19(6-9)12(22)10-4-15-14-16-7-17-20(14)13(10)23/h4,7-9H,2-3,5-6H2,1H3,(H,15,16,17)/t8-,9+/m1/s1
InChIKeyNBQYOTKMKDGRPW-BDAKNGLRSA-N
XLogP-0.89
TPSA103.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.32
LogP ≤ 5-0.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 6-[(1R,5S)-6-methyl-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[(1R,5S)-6-methyl-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 6-[(1R,5S)-6-methyl-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 133123237) is 6-[(1R,5S)-6-methyl-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 6-[(1R,5S)-6-methyl-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 6-[(1R,5S)-6-methyl-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is CN1C(=O)[C@@H]2CC[C@H]1CN(C(=O)c1cnc3nc[nH]n3c1=O)C2.
What is the InChIKey of 6-[(1R,5S)-6-methyl-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is NBQYOTKMKDGRPW-BDAKNGLRSA-N. The full InChI is InChI=1S/C14H16N6O3/c1-18-9-3-2-8(11(18)21)5-19(6-9)12(22)10-4-15-14-16-7-17-20(14)13(10)23/h4,7-9H,2-3,5-6H2,1H3,(H,15,16,17)/t8-,9+/m1/s1.
What are the key properties of 6-[(1R,5S)-6-methyl-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
6-[(1R,5S)-6-methyl-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 316.32 g/mol, XLogP of -0.89, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1R,5S)-6-methyl-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 133123237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).