3-[(1S,5R)-3-acetyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-9-hydroxypyrido[1,2-a]pyrimidin-4-one

C18H20N4O4 — CID 72896897

IUPAC3-[(1S,5R)-3-acetyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-9-hydroxypyrido[1,2-a]pyrimidin-4-one
SMILESCC(=O)N1C[C@@H]2CC[C@H](C1)N(C(=O)c1cnc3c(O)cccn3c1=O)C2
InChIInChI=1S/C18H20N4O4/c1-11(23)20-8-12-4-5-13(10-20)22(9-12)18(26)14-7-19-16-15(24)3-2-6-21(16)17(14)25/h2-3,6-7,12-13,24H,4-5,8-10H2,1H3/t12-,13+/m0/s1
InChIKeyYOIBXFAMEQLEIT-QWHCGFSZSA-N
MW356.38 g/mol
LogP0.48
Rot. Bonds1

About 3-[(1S,5R)-3-acetyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-9-hydroxypyrido[1,2-a]pyrimidin-4-one

3-[(1S,5R)-3-acetyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-9-hydroxypyrido[1,2-a]pyrimidin-4-one (PubChem CID 72896897) has the molecular formula C18H20N4O4 and a molecular weight of 356.38 g/mol. Its IUPAC name is 3-[(1S,5R)-3-acetyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-9-hydroxypyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name3-[(1S,5R)-3-acetyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-9-hydroxypyrido[1,2-a]pyrimidin-4-one
PubChem CID72896897
Molecular FormulaC18H20N4O4
Molecular Weight356.38 g/mol
Exact Mass356.15
IUPAC Name3-[(1S,5R)-3-acetyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-9-hydroxypyrido[1,2-a]pyrimidin-4-one
SMILESCC(=O)N1C[C@@H]2CC[C@H](C1)N(C(=O)c1cnc3c(O)cccn3c1=O)C2
InChIInChI=1S/C18H20N4O4/c1-11(23)20-8-12-4-5-13(10-20)22(9-12)18(26)14-7-19-16-15(24)3-2-6-21(16)17(14)25/h2-3,6-7,12-13,24H,4-5,8-10H2,1H3/t12-,13+/m0/s1
InChIKeyYOIBXFAMEQLEIT-QWHCGFSZSA-N
XLogP0.48
TPSA95.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.38
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S,5R)-3-acetyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-9-hydroxypyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 3-[(1S,5R)-3-acetyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-9-hydroxypyrido[1,2-a]pyrimidin-4-one (CID 72896897) is 3-[(1S,5R)-3-acetyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-9-hydroxypyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 3-[(1S,5R)-3-acetyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-9-hydroxypyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 3-[(1S,5R)-3-acetyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-9-hydroxypyrido[1,2-a]pyrimidin-4-one is CC(=O)N1C[C@@H]2CC[C@H](C1)N(C(=O)c1cnc3c(O)cccn3c1=O)C2.
What is the InChIKey of 3-[(1S,5R)-3-acetyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-9-hydroxypyrido[1,2-a]pyrimidin-4-one?
The InChIKey is YOIBXFAMEQLEIT-QWHCGFSZSA-N. The full InChI is InChI=1S/C18H20N4O4/c1-11(23)20-8-12-4-5-13(10-20)22(9-12)18(26)14-7-19-16-15(24)3-2-6-21(16)17(14)25/h2-3,6-7,12-13,24H,4-5,8-10H2,1H3/t12-,13+/m0/s1.
What are the key properties of 3-[(1S,5R)-3-acetyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-9-hydroxypyrido[1,2-a]pyrimidin-4-one?
3-[(1S,5R)-3-acetyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-9-hydroxypyrido[1,2-a]pyrimidin-4-one has a molecular weight of 356.38 g/mol, XLogP of 0.48, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,5R)-3-acetyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-9-hydroxypyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 72896897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).