5-[[(1S,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

C16H24N6O2 — CID 70744924

IUPAC5-[[(1S,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCOCCN1C[C@H]2CC[C@@H]1CN(Cc1cc(=O)n3[nH]cnc3n1)C2
InChIInChI=1S/C16H24N6O2/c1-24-5-4-21-8-12-2-3-14(21)10-20(7-12)9-13-6-15(23)22-16(19-13)17-11-18-22/h6,11-12,14H,2-5,7-10H2,1H3,(H,17,18,19)/t12-,14+/m0/s1
InChIKeyAYKGVDXBXTWUKQ-GXTWGEPZSA-N
MW332.41 g/mol
LogP-0.04
Rot. Bonds5

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

5-[[(1S,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 70744924) has the molecular formula C16H24N6O2 and a molecular weight of 332.41 g/mol. Its IUPAC name is 5-[[(1S,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name5-[[(1S,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID70744924
Molecular FormulaC16H24N6O2
Molecular Weight332.41 g/mol
Exact Mass332.20
IUPAC Name5-[[(1S,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCOCCN1C[C@H]2CC[C@@H]1CN(Cc1cc(=O)n3[nH]cnc3n1)C2
InChIInChI=1S/C16H24N6O2/c1-24-5-4-21-8-12-2-3-14(21)10-20(7-12)9-13-6-15(23)22-16(19-13)17-11-18-22/h6,11-12,14H,2-5,7-10H2,1H3,(H,17,18,19)/t12-,14+/m0/s1
InChIKeyAYKGVDXBXTWUKQ-GXTWGEPZSA-N
XLogP-0.04
TPSA78.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.41
LogP ≤ 5-0.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[[(1S,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 5-[[(1S,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 70744924) is 5-[[(1S,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 5-[[(1S,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 5-[[(1S,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is COCCN1C[C@H]2CC[C@@H]1CN(Cc1cc(=O)n3[nH]cnc3n1)C2.
What is the InChIKey of 5-[[(1S,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is AYKGVDXBXTWUKQ-GXTWGEPZSA-N. The full InChI is InChI=1S/C16H24N6O2/c1-24-5-4-21-8-12-2-3-14(21)10-20(7-12)9-13-6-15(23)22-16(19-13)17-11-18-22/h6,11-12,14H,2-5,7-10H2,1H3,(H,17,18,19)/t12-,14+/m0/s1.
What are the key properties of 5-[[(1S,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
5-[[(1S,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 332.41 g/mol, XLogP of -0.04, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(1S,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 70744924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).