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

C23H23N3O3 — CID 162628912

IUPAC3-[(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
SMILESO=C(c1cnc2ccccn2c1=O)N1C[C@@H]2CCC[C@@](O)(c3ccccc3)[C@@H]2C1
InChIInChI=1S/C23H23N3O3/c27-21(18-13-24-20-10-4-5-12-26(20)22(18)28)25-14-16-7-6-11-23(29,19(16)15-25)17-8-2-1-3-9-17/h1-5,8-10,12-13,16,19,29H,6-7,11,14-15H2/t16-,19+,23+/m0/s1
InChIKeyBOIVTAXCOGFZCS-XKDCRVNJSA-N
MW389.46 g/mol
LogP2.45
Rot. Bonds2

About 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

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 (PubChem CID 162628912) has the molecular formula C23H23N3O3 and a molecular weight of 389.46 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[(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
PubChem CID162628912
Molecular FormulaC23H23N3O3
Molecular Weight389.46 g/mol
Exact Mass389.17
IUPAC Name3-[(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
SMILESO=C(c1cnc2ccccn2c1=O)N1C[C@@H]2CCC[C@@](O)(c3ccccc3)[C@@H]2C1
InChIInChI=1S/C23H23N3O3/c27-21(18-13-24-20-10-4-5-12-26(20)22(18)28)25-14-16-7-6-11-23(29,19(16)15-25)17-8-2-1-3-9-17/h1-5,8-10,12-13,16,19,29H,6-7,11,14-15H2/t16-,19+,23+/m0/s1
InChIKeyBOIVTAXCOGFZCS-XKDCRVNJSA-N
XLogP2.45
TPSA74.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

[(3aS,7R,7aR)-7-hydroxy-7-phenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-(7-methylpyrazolo[1,5-a]pyrimidin-6-yl)methanone
CID 135096939
[(3aS,7R,7aR)-7-hydroxy-7-phenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-(6-amino-3-pyridinyl)methanone
CID 135094498
[(3aR,7S,7aS)-7-hydroxy-7-phenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-(2-anilinopyrimidin-5-yl)methanone
CID 162633644
[(3aR,7S,7aS)-7-hydroxy-7-phenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-(1,2,5-trimethylpyrrol-3-yl)methanone
CID 157016122
[(3aS,7R,7aR)-7-hydroxy-7-phenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-(1-methylindol-4-yl)methanone
CID 135120842
[(3aS,7R,7aR)-7-hydroxy-7-phenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-cyclopent-3-en-1-ylmethanone
CID 135087399
[(3aS,7R,7aR)-7-hydroxy-7-phenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-(2-chloro-4-fluorophenyl)methanone
CID 135106968
[(3aS,7R,7aR)-7-hydroxy-7-phenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone
CID 135116955
3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one
CID 94612979
3-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one
CID 94612977
3-(4-benzoylpiperidine-1-carbonyl)pyrido[1,2-a]pyrimidin-4-one
CID 42937784
(2S,3aS,7aS)-1-(4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 125118071

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(c1cnc2ccccn2c1=O)N1C[C@@H]2CCC[C@@](O)(c3ccccc3)[C@@H]2C1.
What is the InChIKey of 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?
The InChIKey is BOIVTAXCOGFZCS-XKDCRVNJSA-N. The full InChI is InChI=1S/C23H23N3O3/c27-21(18-13-24-20-10-4-5-12-26(20)22(18)28)25-14-16-7-6-11-23(29,19(16)15-25)17-8-2-1-3-9-17/h1-5,8-10,12-13,16,19,29H,6-7,11,14-15H2/t16-,19+,23+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 389.46 g/mol, XLogP of 2.45, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162628912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).