3-[(1R,2S,3R,4R)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptane-6-carbonyl]pyrido[1,2-a]pyrimidin-4-one

C22H21N3O4 — CID 155508258

IUPAC3-[(1R,2S,3R,4R)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptane-6-carbonyl]pyrido[1,2-a]pyrimidin-4-one
SMILESO=C(c1cnc2ccccn2c1=O)N1C[C@H](O)[C@@]2(C1)[C@H](CO)[C@H]2c1ccccc1
InChIInChI=1S/C22H21N3O4/c26-12-16-19(14-6-2-1-3-7-14)22(16)13-24(11-17(22)27)20(28)15-10-23-18-8-4-5-9-25(18)21(15)29/h1-10,16-17,19,26-27H,11-13H2/t16-,17+,19-,22-/m1/s1
InChIKeyKWJNZROHIYJALE-ZRAXVTTISA-N
MW391.43 g/mol
LogP0.90
Rot. Bonds3

About 3-[(1R,2S,3R,4R)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptane-6-carbonyl]pyrido[1,2-a]pyrimidin-4-one

3-[(1R,2S,3R,4R)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptane-6-carbonyl]pyrido[1,2-a]pyrimidin-4-one (PubChem CID 155508258) has the molecular formula C22H21N3O4 and a molecular weight of 391.43 g/mol. Its IUPAC name is 3-[(1R,2S,3R,4R)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptane-6-carbonyl]pyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name3-[(1R,2S,3R,4R)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptane-6-carbonyl]pyrido[1,2-a]pyrimidin-4-one
PubChem CID155508258
Molecular FormulaC22H21N3O4
Molecular Weight391.43 g/mol
Exact Mass391.15
IUPAC Name3-[(1R,2S,3R,4R)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptane-6-carbonyl]pyrido[1,2-a]pyrimidin-4-one
SMILESO=C(c1cnc2ccccn2c1=O)N1C[C@H](O)[C@@]2(C1)[C@H](CO)[C@H]2c1ccccc1
InChIInChI=1S/C22H21N3O4/c26-12-16-19(14-6-2-1-3-7-14)22(16)13-24(11-17(22)27)20(28)15-10-23-18-8-4-5-9-25(18)21(15)29/h1-10,16-17,19,26-27H,11-13H2/t16-,17+,19-,22-/m1/s1
InChIKeyKWJNZROHIYJALE-ZRAXVTTISA-N
XLogP0.90
TPSA95.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[(1R,2S,3R,4R)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptane-6-carbonyl]pyrido[1,2-a]pyrimidin-4-one with MolForge

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Related Compounds

[(1R,2S,3R,4R)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]-pyrazolo[1,5-a]pyrimidin-2-ylmethanone
CID 155508417
[(1R,2S,3R,4S)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]-pyridin-4-ylmethanone
CID 155503199
[(1R,2S,3R,4R)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]-pyrazin-2-ylmethanone
CID 155493428
[(1R,2S,3R,4R)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]-(2-propoxyphenyl)methanone
CID 155504850
(5-fluoro-2-methylphenyl)-[(1R,2S,3R,4S)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]methanone
CID 155506767
3-[6-(hydroxymethyl)-1,4-oxazepane-4-carbonyl]pyrido[1,2-a]pyrimidin-4-one
CID 70734317
[(1R,2S,3R,4R)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]-(3-phenyl-1H-pyrazol-5-yl)methanone
CID 155507067
[(1R,2S,3R,4S)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]-(1-methylpyrazolo[4,5-b]pyridin-6-yl)methanone
CID 163306164
3-(4-benzoylpiperidine-1-carbonyl)pyrido[1,2-a]pyrimidin-4-one
CID 42937784
3-[(1R,2S,3R,4R)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptane-6-carbonyl]benzonitrile
CID 155509367
3-(3-methylpiperazine-1-carbonyl)pyrido[1,2-a]pyrimidin-4-one;hydrochloride
CID 119580673
3-[(3aR,7S,7aS)-7-hydroxy-7-phenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindole-2-carbonyl]pyrido[1,2-a]pyrimidin-4-one
CID 162628912

Frequently Asked Questions

What is the IUPAC name of 3-[(1R,2S,3R,4R)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptane-6-carbonyl]pyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 3-[(1R,2S,3R,4R)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptane-6-carbonyl]pyrido[1,2-a]pyrimidin-4-one (CID 155508258) is 3-[(1R,2S,3R,4R)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptane-6-carbonyl]pyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 3-[(1R,2S,3R,4R)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptane-6-carbonyl]pyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 3-[(1R,2S,3R,4R)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptane-6-carbonyl]pyrido[1,2-a]pyrimidin-4-one is O=C(c1cnc2ccccn2c1=O)N1C[C@H](O)[C@@]2(C1)[C@H](CO)[C@H]2c1ccccc1.
What is the InChIKey of 3-[(1R,2S,3R,4R)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptane-6-carbonyl]pyrido[1,2-a]pyrimidin-4-one?
The InChIKey is KWJNZROHIYJALE-ZRAXVTTISA-N. The full InChI is InChI=1S/C22H21N3O4/c26-12-16-19(14-6-2-1-3-7-14)22(16)13-24(11-17(22)27)20(28)15-10-23-18-8-4-5-9-25(18)21(15)29/h1-10,16-17,19,26-27H,11-13H2/t16-,17+,19-,22-/m1/s1.
What are the key properties of 3-[(1R,2S,3R,4R)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptane-6-carbonyl]pyrido[1,2-a]pyrimidin-4-one?
3-[(1R,2S,3R,4R)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptane-6-carbonyl]pyrido[1,2-a]pyrimidin-4-one has a molecular weight of 391.43 g/mol, XLogP of 0.90, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,2S,3R,4R)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptane-6-carbonyl]pyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 155508258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).