9-hydroxy-2-[[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]pyrido[1,2-a]pyrimidin-4-one

C17H22N4O4S — CID 72864021

IUPAC9-hydroxy-2-[[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]pyrido[1,2-a]pyrimidin-4-one
SMILESCS(=O)(=O)N1C[C@@H]2CC[C@H](C1)N(Cc1cc(=O)n3cccc(O)c3n1)C2
InChIInChI=1S/C17H22N4O4S/c1-26(24,25)20-9-12-4-5-14(11-20)19(8-12)10-13-7-16(23)21-6-2-3-15(22)17(21)18-13/h2-3,6-7,12,14,22H,4-5,8-11H2,1H3/t12-,14-/m1/s1
InChIKeyBHZYLEXHZAGBGC-TZMCWYRMSA-N
MW378.45 g/mol
LogP0.26
Rot. Bonds3

About 9-hydroxy-2-[[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]pyrido[1,2-a]pyrimidin-4-one

9-hydroxy-2-[[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]pyrido[1,2-a]pyrimidin-4-one (PubChem CID 72864021) has the molecular formula C17H22N4O4S and a molecular weight of 378.45 g/mol. Its IUPAC name is 9-hydroxy-2-[[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]pyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name9-hydroxy-2-[[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]pyrido[1,2-a]pyrimidin-4-one
PubChem CID72864021
Molecular FormulaC17H22N4O4S
Molecular Weight378.45 g/mol
Exact Mass378.14
IUPAC Name9-hydroxy-2-[[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]pyrido[1,2-a]pyrimidin-4-one
SMILESCS(=O)(=O)N1C[C@@H]2CC[C@H](C1)N(Cc1cc(=O)n3cccc(O)c3n1)C2
InChIInChI=1S/C17H22N4O4S/c1-26(24,25)20-9-12-4-5-14(11-20)19(8-12)10-13-7-16(23)21-6-2-3-15(22)17(21)18-13/h2-3,6-7,12,14,22H,4-5,8-11H2,1H3/t12-,14-/m1/s1
InChIKeyBHZYLEXHZAGBGC-TZMCWYRMSA-N
XLogP0.26
TPSA95.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 50.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 9-hydroxy-2-[[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]pyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 9-hydroxy-2-[[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]pyrido[1,2-a]pyrimidin-4-one (CID 72864021) is 9-hydroxy-2-[[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]pyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 9-hydroxy-2-[[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]pyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 9-hydroxy-2-[[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]pyrido[1,2-a]pyrimidin-4-one is CS(=O)(=O)N1C[C@@H]2CC[C@H](C1)N(Cc1cc(=O)n3cccc(O)c3n1)C2.
What is the InChIKey of 9-hydroxy-2-[[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]pyrido[1,2-a]pyrimidin-4-one?
The InChIKey is BHZYLEXHZAGBGC-TZMCWYRMSA-N. The full InChI is InChI=1S/C17H22N4O4S/c1-26(24,25)20-9-12-4-5-14(11-20)19(8-12)10-13-7-16(23)21-6-2-3-15(22)17(21)18-13/h2-3,6-7,12,14,22H,4-5,8-11H2,1H3/t12-,14-/m1/s1.
What are the key properties of 9-hydroxy-2-[[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]pyrido[1,2-a]pyrimidin-4-one?
9-hydroxy-2-[[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]pyrido[1,2-a]pyrimidin-4-one has a molecular weight of 378.45 g/mol, XLogP of 0.26, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-hydroxy-2-[[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]pyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 72864021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).