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

C18H27N5O2 — CID 70785574

IUPAC5-[[(1S,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCOCCN1C[C@H]2CC[C@@H]1CN(Cc1cc(=O)n3[nH]c(C)cc3n1)C2
InChIInChI=1S/C18H27N5O2/c1-13-7-17-19-15(8-18(24)23(17)20-13)11-21-9-14-3-4-16(12-21)22(10-14)5-6-25-2/h7-8,14,16,20H,3-6,9-12H2,1-2H3/t14-,16+/m0/s1
InChIKeyJCSJOQQMQFMUCU-GOEBONIOSA-N
MW345.45 g/mol
LogP0.87
Rot. Bonds5

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

5-[[(1S,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 70785574) has the molecular formula C18H27N5O2 and a molecular weight of 345.45 g/mol. Its IUPAC name is 5-[[(1S,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-2-methyl-1H-pyrazolo[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]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
PubChem CID70785574
Molecular FormulaC18H27N5O2
Molecular Weight345.45 g/mol
Exact Mass345.22
IUPAC Name5-[[(1S,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCOCCN1C[C@H]2CC[C@@H]1CN(Cc1cc(=O)n3[nH]c(C)cc3n1)C2
InChIInChI=1S/C18H27N5O2/c1-13-7-17-19-15(8-18(24)23(17)20-13)11-21-9-14-3-4-16(12-21)22(10-14)5-6-25-2/h7-8,14,16,20H,3-6,9-12H2,1-2H3/t14-,16+/m0/s1
InChIKeyJCSJOQQMQFMUCU-GOEBONIOSA-N
XLogP0.87
TPSA65.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.45
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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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]-2-methyl-1H-pyrazolo[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]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one (CID 70785574) is 5-[[(1S,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-2-methyl-1H-pyrazolo[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]-2-methyl-1H-pyrazolo[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]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one is COCCN1C[C@H]2CC[C@@H]1CN(Cc1cc(=O)n3[nH]c(C)cc3n1)C2.
What is the InChIKey of 5-[[(1S,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The InChIKey is JCSJOQQMQFMUCU-GOEBONIOSA-N. The full InChI is InChI=1S/C18H27N5O2/c1-13-7-17-19-15(8-18(24)23(17)20-13)11-21-9-14-3-4-16(12-21)22(10-14)5-6-25-2/h7-8,14,16,20H,3-6,9-12H2,1-2H3/t14-,16+/m0/s1.
What are the key properties of 5-[[(1S,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
5-[[(1S,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 345.45 g/mol, XLogP of 0.87, 5 rotatable bonds, 1 hydrogen bond donors, and 6 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]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 70785574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).