9-hydroxy-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

C21H26N4O3 — CID 72866038

IUPAC9-hydroxy-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
SMILESCC(C)=CCN1C(=O)[C@H]2CC[C@@H]1CN(Cc1cc(=O)n3cccc(O)c3n1)C2
InChIInChI=1S/C21H26N4O3/c1-14(2)7-9-24-17-6-5-15(21(24)28)11-23(13-17)12-16-10-19(27)25-8-3-4-18(26)20(25)22-16/h3-4,7-8,10,15,17,26H,5-6,9,11-13H2,1-2H3/t15-,17+/m0/s1
InChIKeyYLOCBZFNXBMXSA-DOTOQJQBSA-N
MW382.46 g/mol
LogP1.79
Rot. Bonds4

About 9-hydroxy-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

9-hydroxy-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 72866038) has the molecular formula C21H26N4O3 and a molecular weight of 382.46 g/mol. Its IUPAC name is 9-hydroxy-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 Name9-hydroxy-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 CID72866038
Molecular FormulaC21H26N4O3
Molecular Weight382.46 g/mol
Exact Mass382.20
IUPAC Name9-hydroxy-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
SMILESCC(C)=CCN1C(=O)[C@H]2CC[C@@H]1CN(Cc1cc(=O)n3cccc(O)c3n1)C2
InChIInChI=1S/C21H26N4O3/c1-14(2)7-9-24-17-6-5-15(21(24)28)11-23(13-17)12-16-10-19(27)25-8-3-4-18(26)20(25)22-16/h3-4,7-8,10,15,17,26H,5-6,9,11-13H2,1-2H3/t15-,17+/m0/s1
InChIKeyYLOCBZFNXBMXSA-DOTOQJQBSA-N
XLogP1.79
TPSA78.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 9-hydroxy-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 with MolForge

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Launch Full Analysis

Related Compounds

9-hydroxy-2-[[3-[(2R)-2-methylpiperidin-1-yl]azetidin-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one
CID 124756634
9-hydroxy-2-[(4-methylpiperidin-1-yl)methyl]pyrido[1,2-a]pyrimidin-4-one
CID 121385010
(1S,5R)-6-(3-methylbut-2-enyl)-3-[(3-pyrazol-1-ylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 72881211
(1S,5R)-3-[[3-(2-aminoethyl)phenyl]methyl]-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70740687
(1R,5S)-6-(3-methylbut-2-enyl)-3-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133117504
(1S,5R)-3-[[2-(furan-2-yl)pyrimidin-5-yl]methyl]-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 72894763
2-[[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]methyl]-9-hydroxypyrido[1,2-a]pyrimidin-4-one
CID 163308338
2-ethyl-9-hydroxypyrido[1,2-a]pyrimidin-4-one
CID 59532553
(1S,5R)-6-(3-methylbut-2-enyl)-3-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70785582
(6S)-2-cyclopropyl-8-[(9-hydroxy-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
CID 97154265
2-[(3,5-dimethylpiperazin-1-yl)methyl]-9-methylpyrido[1,2-a]pyrimidin-4-one;hydrochloride
CID 119924132
2-[[3-(aminomethyl)pyrrolidin-1-yl]methyl]-9-methylpyrido[1,2-a]pyrimidin-4-one
CID 62062893

Frequently Asked Questions

What is the IUPAC name of 9-hydroxy-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 9-hydroxy-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 72866038) is 9-hydroxy-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 9-hydroxy-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 9-hydroxy-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)n3cccc(O)c3n1)C2.
What is the InChIKey of 9-hydroxy-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 YLOCBZFNXBMXSA-DOTOQJQBSA-N. The full InChI is InChI=1S/C21H26N4O3/c1-14(2)7-9-24-17-6-5-15(21(24)28)11-23(13-17)12-16-10-19(27)25-8-3-4-18(26)20(25)22-16/h3-4,7-8,10,15,17,26H,5-6,9,11-13H2,1-2H3/t15-,17+/m0/s1.
What are the key properties of 9-hydroxy-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?
9-hydroxy-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 382.46 g/mol, XLogP of 1.79, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-hydroxy-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 72866038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).