3-[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]pyrido[1,2-a]pyrimidin-4-one

C17H20N4O4S — CID 72899791

IUPAC3-[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]pyrido[1,2-a]pyrimidin-4-one
SMILESCS(=O)(=O)N1C[C@@H]2CC[C@H](C1)N(C(=O)c1cnc3ccccn3c1=O)C2
InChIInChI=1S/C17H20N4O4S/c1-26(24,25)19-9-12-5-6-13(11-19)21(10-12)17(23)14-8-18-15-4-2-3-7-20(15)16(14)22/h2-4,7-8,12-13H,5-6,9-11H2,1H3/t12-,13+/m0/s1
InChIKeyIBJLUGZPBPETAC-QWHCGFSZSA-N
MW376.44 g/mol
LogP0.19
Rot. Bonds2

About 3-[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]pyrido[1,2-a]pyrimidin-4-one

3-[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]pyrido[1,2-a]pyrimidin-4-one (PubChem CID 72899791) has the molecular formula C17H20N4O4S and a molecular weight of 376.44 g/mol. Its IUPAC name is 3-[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]pyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name3-[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]pyrido[1,2-a]pyrimidin-4-one
PubChem CID72899791
Molecular FormulaC17H20N4O4S
Molecular Weight376.44 g/mol
Exact Mass376.12
IUPAC Name3-[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]pyrido[1,2-a]pyrimidin-4-one
SMILESCS(=O)(=O)N1C[C@@H]2CC[C@H](C1)N(C(=O)c1cnc3ccccn3c1=O)C2
InChIInChI=1S/C17H20N4O4S/c1-26(24,25)19-9-12-5-6-13(11-19)21(10-12)17(23)14-8-18-15-4-2-3-7-20(15)16(14)22/h2-4,7-8,12-13H,5-6,9-11H2,1H3/t12-,13+/m0/s1
InChIKeyIBJLUGZPBPETAC-QWHCGFSZSA-N
XLogP0.19
TPSA92.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.44
LogP ≤ 50.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]pyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 3-[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]pyrido[1,2-a]pyrimidin-4-one (CID 72899791) is 3-[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]pyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 3-[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]pyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 3-[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]pyrido[1,2-a]pyrimidin-4-one is CS(=O)(=O)N1C[C@@H]2CC[C@H](C1)N(C(=O)c1cnc3ccccn3c1=O)C2.
What is the InChIKey of 3-[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]pyrido[1,2-a]pyrimidin-4-one?
The InChIKey is IBJLUGZPBPETAC-QWHCGFSZSA-N. The full InChI is InChI=1S/C17H20N4O4S/c1-26(24,25)19-9-12-5-6-13(11-19)21(10-12)17(23)14-8-18-15-4-2-3-7-20(15)16(14)22/h2-4,7-8,12-13H,5-6,9-11H2,1H3/t12-,13+/m0/s1.
What are the key properties of 3-[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]pyrido[1,2-a]pyrimidin-4-one?
3-[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]pyrido[1,2-a]pyrimidin-4-one has a molecular weight of 376.44 g/mol, XLogP of 0.19, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]pyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 72899791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).