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

C18H24N6O2 — CID 70779515

IUPAC6-[(1R,5R)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCC(C)=CCN1C[C@H]2CC[C@@H]1CN(C(=O)c1cnc3nc[nH]n3c1=O)C2
InChIInChI=1S/C18H24N6O2/c1-12(2)5-6-22-8-13-3-4-14(22)10-23(9-13)16(25)15-7-19-18-20-11-21-24(18)17(15)26/h5,7,11,13-14H,3-4,6,8-10H2,1-2H3,(H,19,20,21)/t13-,14-/m1/s1
InChIKeyULSZZXASTAVWTO-ZIAGYGMSSA-N
MW356.43 g/mol
LogP0.92
Rot. Bonds3

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

6-[(1R,5R)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 70779515) has the molecular formula C18H24N6O2 and a molecular weight of 356.43 g/mol. Its IUPAC name is 6-[(1R,5R)-6-(3-methylbut-2-enyl)-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,5R)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID70779515
Molecular FormulaC18H24N6O2
Molecular Weight356.43 g/mol
Exact Mass356.20
IUPAC Name6-[(1R,5R)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCC(C)=CCN1C[C@H]2CC[C@@H]1CN(C(=O)c1cnc3nc[nH]n3c1=O)C2
InChIInChI=1S/C18H24N6O2/c1-12(2)5-6-22-8-13-3-4-14(22)10-23(9-13)16(25)15-7-19-18-20-11-21-24(18)17(15)26/h5,7,11,13-14H,3-4,6,8-10H2,1-2H3,(H,19,20,21)/t13-,14-/m1/s1
InChIKeyULSZZXASTAVWTO-ZIAGYGMSSA-N
XLogP0.92
TPSA86.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 6-[(1R,5R)-6-(3-methylbut-2-enyl)-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,5R)-6-(3-methylbut-2-enyl)-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,5R)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 70779515) is 6-[(1R,5R)-6-(3-methylbut-2-enyl)-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,5R)-6-(3-methylbut-2-enyl)-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,5R)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is CC(C)=CCN1C[C@H]2CC[C@@H]1CN(C(=O)c1cnc3nc[nH]n3c1=O)C2.
What is the InChIKey of 6-[(1R,5R)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is ULSZZXASTAVWTO-ZIAGYGMSSA-N. The full InChI is InChI=1S/C18H24N6O2/c1-12(2)5-6-22-8-13-3-4-14(22)10-23(9-13)16(25)15-7-19-18-20-11-21-24(18)17(15)26/h5,7,11,13-14H,3-4,6,8-10H2,1-2H3,(H,19,20,21)/t13-,14-/m1/s1.
What are the key properties of 6-[(1R,5R)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
6-[(1R,5R)-6-(3-methylbut-2-enyl)-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 356.43 g/mol, XLogP of 0.92, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1R,5R)-6-(3-methylbut-2-enyl)-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 70779515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).