3-[(1S,5R)-6-(3-methylbut-2-enyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]pyrido[1,2-a]pyrimidin-4-one

C21H24N4O3 — CID 72880280

IUPAC3-[(1S,5R)-6-(3-methylbut-2-enyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]pyrido[1,2-a]pyrimidin-4-one
SMILESCC(C)=CCN1C(=O)[C@H]2CC[C@@H]1CN(C(=O)c1cnc3ccccn3c1=O)C2
InChIInChI=1S/C21H24N4O3/c1-14(2)8-10-24-16-7-6-15(19(24)26)12-23(13-16)20(27)17-11-22-18-5-3-4-9-25(18)21(17)28/h3-5,8-9,11,15-16H,6-7,10,12-13H2,1-2H3/t15-,16+/m0/s1
InChIKeyNTYPXFMSLTWMSF-JKSUJKDBSA-N
MW380.45 g/mol
LogP1.72
Rot. Bonds3

About 3-[(1S,5R)-6-(3-methylbut-2-enyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]pyrido[1,2-a]pyrimidin-4-one

3-[(1S,5R)-6-(3-methylbut-2-enyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]pyrido[1,2-a]pyrimidin-4-one (PubChem CID 72880280) has the molecular formula C21H24N4O3 and a molecular weight of 380.45 g/mol. Its IUPAC name is 3-[(1S,5R)-6-(3-methylbut-2-enyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]pyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name3-[(1S,5R)-6-(3-methylbut-2-enyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]pyrido[1,2-a]pyrimidin-4-one
PubChem CID72880280
Molecular FormulaC21H24N4O3
Molecular Weight380.45 g/mol
Exact Mass380.18
IUPAC Name3-[(1S,5R)-6-(3-methylbut-2-enyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]pyrido[1,2-a]pyrimidin-4-one
SMILESCC(C)=CCN1C(=O)[C@H]2CC[C@@H]1CN(C(=O)c1cnc3ccccn3c1=O)C2
InChIInChI=1S/C21H24N4O3/c1-14(2)8-10-24-16-7-6-15(19(24)26)12-23(13-16)20(27)17-11-22-18-5-3-4-9-25(18)21(17)28/h3-5,8-9,11,15-16H,6-7,10,12-13H2,1-2H3/t15-,16+/m0/s1
InChIKeyNTYPXFMSLTWMSF-JKSUJKDBSA-N
XLogP1.72
TPSA74.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S,5R)-6-(3-methylbut-2-enyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]pyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 3-[(1S,5R)-6-(3-methylbut-2-enyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]pyrido[1,2-a]pyrimidin-4-one (CID 72880280) is 3-[(1S,5R)-6-(3-methylbut-2-enyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]pyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 3-[(1S,5R)-6-(3-methylbut-2-enyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]pyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 3-[(1S,5R)-6-(3-methylbut-2-enyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]pyrido[1,2-a]pyrimidin-4-one is CC(C)=CCN1C(=O)[C@H]2CC[C@@H]1CN(C(=O)c1cnc3ccccn3c1=O)C2.
What is the InChIKey of 3-[(1S,5R)-6-(3-methylbut-2-enyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]pyrido[1,2-a]pyrimidin-4-one?
The InChIKey is NTYPXFMSLTWMSF-JKSUJKDBSA-N. The full InChI is InChI=1S/C21H24N4O3/c1-14(2)8-10-24-16-7-6-15(19(24)26)12-23(13-16)20(27)17-11-22-18-5-3-4-9-25(18)21(17)28/h3-5,8-9,11,15-16H,6-7,10,12-13H2,1-2H3/t15-,16+/m0/s1.
What are the key properties of 3-[(1S,5R)-6-(3-methylbut-2-enyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]pyrido[1,2-a]pyrimidin-4-one?
3-[(1S,5R)-6-(3-methylbut-2-enyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]pyrido[1,2-a]pyrimidin-4-one has a molecular weight of 380.45 g/mol, XLogP of 1.72, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,5R)-6-(3-methylbut-2-enyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]pyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 72880280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).