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

C21H26N4O2 — CID 70784417

IUPAC2-[[(1S,5R)-6-(3-methylbut-2-enyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]pyrido[1,2-a]pyrimidin-4-one
SMILESCC(C)=CCN1C(=O)[C@H]2CC[C@@H]1CN(Cc1cc(=O)n3ccccc3n1)C2
InChIInChI=1S/C21H26N4O2/c1-15(2)8-10-24-18-7-6-16(21(24)27)12-23(14-18)13-17-11-20(26)25-9-4-3-5-19(25)22-17/h3-5,8-9,11,16,18H,6-7,10,12-14H2,1-2H3/t16-,18+/m0/s1
InChIKeyAKMSUKWQVRLGRN-FUHWJXTLSA-N
MW366.47 g/mol
LogP2.08
Rot. Bonds4

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

2-[[(1S,5R)-6-(3-methylbut-2-enyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]pyrido[1,2-a]pyrimidin-4-one (PubChem CID 70784417) has the molecular formula C21H26N4O2 and a molecular weight of 366.47 g/mol. Its IUPAC name is 2-[[(1S,5R)-6-(3-methylbut-2-enyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]pyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[(1S,5R)-6-(3-methylbut-2-enyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]pyrido[1,2-a]pyrimidin-4-one
PubChem CID70784417
Molecular FormulaC21H26N4O2
Molecular Weight366.47 g/mol
Exact Mass366.21
IUPAC Name2-[[(1S,5R)-6-(3-methylbut-2-enyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]pyrido[1,2-a]pyrimidin-4-one
SMILESCC(C)=CCN1C(=O)[C@H]2CC[C@@H]1CN(Cc1cc(=O)n3ccccc3n1)C2
InChIInChI=1S/C21H26N4O2/c1-15(2)8-10-24-18-7-6-16(21(24)27)12-23(14-18)13-17-11-20(26)25-9-4-3-5-19(25)22-17/h3-5,8-9,11,16,18H,6-7,10,12-14H2,1-2H3/t16-,18+/m0/s1
InChIKeyAKMSUKWQVRLGRN-FUHWJXTLSA-N
XLogP2.08
TPSA57.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.47
LogP ≤ 52.08
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 2-[[(1S,5R)-6-(3-methylbut-2-enyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]pyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 2-[[(1S,5R)-6-(3-methylbut-2-enyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]pyrido[1,2-a]pyrimidin-4-one (CID 70784417) is 2-[[(1S,5R)-6-(3-methylbut-2-enyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]pyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 2-[[(1S,5R)-6-(3-methylbut-2-enyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]pyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 2-[[(1S,5R)-6-(3-methylbut-2-enyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]pyrido[1,2-a]pyrimidin-4-one is CC(C)=CCN1C(=O)[C@H]2CC[C@@H]1CN(Cc1cc(=O)n3ccccc3n1)C2.
What is the InChIKey of 2-[[(1S,5R)-6-(3-methylbut-2-enyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]pyrido[1,2-a]pyrimidin-4-one?
The InChIKey is AKMSUKWQVRLGRN-FUHWJXTLSA-N. The full InChI is InChI=1S/C21H26N4O2/c1-15(2)8-10-24-18-7-6-16(21(24)27)12-23(14-18)13-17-11-20(26)25-9-4-3-5-19(25)22-17/h3-5,8-9,11,16,18H,6-7,10,12-14H2,1-2H3/t16-,18+/m0/s1.
What are the key properties of 2-[[(1S,5R)-6-(3-methylbut-2-enyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]pyrido[1,2-a]pyrimidin-4-one?
2-[[(1S,5R)-6-(3-methylbut-2-enyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]pyrido[1,2-a]pyrimidin-4-one has a molecular weight of 366.47 g/mol, XLogP of 2.08, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S,5R)-6-(3-methylbut-2-enyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]pyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 70784417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).