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

C23H26N4O — CID 72847658

IUPAC2-[[(1S,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]pyrido[1,2-a]pyrimidin-4-one
SMILESO=c1cc(CN2C[C@@H]3CC[C@H](C2)N(Cc2ccccc2)C3)nc2ccccn12
InChIInChI=1S/C23H26N4O/c28-23-12-20(24-22-8-4-5-11-27(22)23)16-25-13-19-9-10-21(17-25)26(15-19)14-18-6-2-1-3-7-18/h1-8,11-12,19,21H,9-10,13-17H2/t19-,21+/m0/s1
InChIKeySHTQTYOTRIEOQJ-PZJWPPBQSA-N
MW374.49 g/mol
LogP2.79
Rot. Bonds4

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

2-[[(1S,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]pyrido[1,2-a]pyrimidin-4-one (PubChem CID 72847658) has the molecular formula C23H26N4O and a molecular weight of 374.49 g/mol. Its IUPAC name is 2-[[(1S,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]pyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[(1S,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]pyrido[1,2-a]pyrimidin-4-one
PubChem CID72847658
Molecular FormulaC23H26N4O
Molecular Weight374.49 g/mol
Exact Mass374.21
IUPAC Name2-[[(1S,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]pyrido[1,2-a]pyrimidin-4-one
SMILESO=c1cc(CN2C[C@@H]3CC[C@H](C2)N(Cc2ccccc2)C3)nc2ccccn12
InChIInChI=1S/C23H26N4O/c28-23-12-20(24-22-8-4-5-11-27(22)23)16-25-13-19-9-10-21(17-25)26(15-19)14-18-6-2-1-3-7-18/h1-8,11-12,19,21H,9-10,13-17H2/t19-,21+/m0/s1
InChIKeySHTQTYOTRIEOQJ-PZJWPPBQSA-N
XLogP2.79
TPSA40.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.49
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[(1R,5R)-3-pyrimidin-2-yl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]pyrido[1,2-a]pyrimidin-4-one
CID 72925618
2-[(4-hydroxypiperidin-1-yl)methyl]pyrido[1,2-a]pyrimidin-4-one
CID 42883595
2-[[(3R,4R)-3-hydroxy-4-methylpyrrolidin-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one
CID 97253121
2-(3,9-diazabicyclo[4.2.1]nonan-3-ylmethyl)pyrido[1,2-a]pyrimidin-4-one
CID 81495729
2-[[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]-6-methylimidazo[1,2-a]pyridine
CID 72844762
(1S,5R)-6-benzyl-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
CID 70723250
(1S,5R)-3-benzyl-6-[(6-methyl-2-pyridinyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
CID 72866424
(1S,5R)-6-benzyl-3-[(1-methylimidazol-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
CID 70725089
(1S,5R)-3-benzyl-6-[(4-pyrazol-1-ylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
CID 72881218
2-[[(3R)-3-methylpiperazin-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one
CID 104975427
2-[[(2S)-2-phenylmorpholin-4-yl]methyl]pyrido[1,2-a]pyrimidin-4-one
CID 92853203
4-[(1R,5S)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]butanamide
CID 133120937

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S,5R)-6-benzyl-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-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]pyrido[1,2-a]pyrimidin-4-one (CID 72847658) is 2-[[(1S,5R)-6-benzyl-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-benzyl-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-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]pyrido[1,2-a]pyrimidin-4-one is O=c1cc(CN2C[C@@H]3CC[C@H](C2)N(Cc2ccccc2)C3)nc2ccccn12.
What is the InChIKey of 2-[[(1S,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]pyrido[1,2-a]pyrimidin-4-one?
The InChIKey is SHTQTYOTRIEOQJ-PZJWPPBQSA-N. The full InChI is InChI=1S/C23H26N4O/c28-23-12-20(24-22-8-4-5-11-27(22)23)16-25-13-19-9-10-21(17-25)26(15-19)14-18-6-2-1-3-7-18/h1-8,11-12,19,21H,9-10,13-17H2/t19-,21+/m0/s1.
What are the key properties of 2-[[(1S,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]pyrido[1,2-a]pyrimidin-4-one?
2-[[(1S,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]pyrido[1,2-a]pyrimidin-4-one has a molecular weight of 374.49 g/mol, XLogP of 2.79, 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-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]pyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 72847658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).