3-[(1S,6R)-4-oxo-3,9-diazabicyclo[4.2.1]nonane-9-carbonyl]pyrido[1,2-a]pyrimidin-4-one

C16H16N4O3 — CID 50951639

IUPAC3-[(1S,6R)-4-oxo-3,9-diazabicyclo[4.2.1]nonane-9-carbonyl]pyrido[1,2-a]pyrimidin-4-one
SMILESO=C1C[C@H]2CC[C@@H](CN1)N2C(=O)c1cnc2ccccn2c1=O
InChIInChI=1S/C16H16N4O3/c21-14-7-10-4-5-11(8-18-14)20(10)16(23)12-9-17-13-3-1-2-6-19(13)15(12)22/h1-3,6,9-11H,4-5,7-8H2,(H,18,21)/t10-,11+/m1/s1
InChIKeyRVOLILVCFNGHBL-MNOVXSKESA-N
MW312.33 g/mol
LogP0.19
Rot. Bonds1

About 3-[(1S,6R)-4-oxo-3,9-diazabicyclo[4.2.1]nonane-9-carbonyl]pyrido[1,2-a]pyrimidin-4-one

3-[(1S,6R)-4-oxo-3,9-diazabicyclo[4.2.1]nonane-9-carbonyl]pyrido[1,2-a]pyrimidin-4-one (PubChem CID 50951639) has the molecular formula C16H16N4O3 and a molecular weight of 312.33 g/mol. Its IUPAC name is 3-[(1S,6R)-4-oxo-3,9-diazabicyclo[4.2.1]nonane-9-carbonyl]pyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name3-[(1S,6R)-4-oxo-3,9-diazabicyclo[4.2.1]nonane-9-carbonyl]pyrido[1,2-a]pyrimidin-4-one
PubChem CID50951639
Molecular FormulaC16H16N4O3
Molecular Weight312.33 g/mol
Exact Mass312.12
IUPAC Name3-[(1S,6R)-4-oxo-3,9-diazabicyclo[4.2.1]nonane-9-carbonyl]pyrido[1,2-a]pyrimidin-4-one
SMILESO=C1C[C@H]2CC[C@@H](CN1)N2C(=O)c1cnc2ccccn2c1=O
InChIInChI=1S/C16H16N4O3/c21-14-7-10-4-5-11(8-18-14)20(10)16(23)12-9-17-13-3-1-2-6-19(13)15(12)22/h1-3,6,9-11H,4-5,7-8H2,(H,18,21)/t10-,11+/m1/s1
InChIKeyRVOLILVCFNGHBL-MNOVXSKESA-N
XLogP0.19
TPSA83.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 50.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S,6R)-4-oxo-3,9-diazabicyclo[4.2.1]nonane-9-carbonyl]pyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 3-[(1S,6R)-4-oxo-3,9-diazabicyclo[4.2.1]nonane-9-carbonyl]pyrido[1,2-a]pyrimidin-4-one (CID 50951639) is 3-[(1S,6R)-4-oxo-3,9-diazabicyclo[4.2.1]nonane-9-carbonyl]pyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 3-[(1S,6R)-4-oxo-3,9-diazabicyclo[4.2.1]nonane-9-carbonyl]pyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 3-[(1S,6R)-4-oxo-3,9-diazabicyclo[4.2.1]nonane-9-carbonyl]pyrido[1,2-a]pyrimidin-4-one is O=C1C[C@H]2CC[C@@H](CN1)N2C(=O)c1cnc2ccccn2c1=O.
What is the InChIKey of 3-[(1S,6R)-4-oxo-3,9-diazabicyclo[4.2.1]nonane-9-carbonyl]pyrido[1,2-a]pyrimidin-4-one?
The InChIKey is RVOLILVCFNGHBL-MNOVXSKESA-N. The full InChI is InChI=1S/C16H16N4O3/c21-14-7-10-4-5-11(8-18-14)20(10)16(23)12-9-17-13-3-1-2-6-19(13)15(12)22/h1-3,6,9-11H,4-5,7-8H2,(H,18,21)/t10-,11+/m1/s1.
What are the key properties of 3-[(1S,6R)-4-oxo-3,9-diazabicyclo[4.2.1]nonane-9-carbonyl]pyrido[1,2-a]pyrimidin-4-one?
3-[(1S,6R)-4-oxo-3,9-diazabicyclo[4.2.1]nonane-9-carbonyl]pyrido[1,2-a]pyrimidin-4-one has a molecular weight of 312.33 g/mol, XLogP of 0.19, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,6R)-4-oxo-3,9-diazabicyclo[4.2.1]nonane-9-carbonyl]pyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 50951639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).