(4aS,7aS)-1,3-dibenzyl-4,4a,5,6,7,7a-hexahydrocyclopenta[d]pyrimidin-2-one

C21H24N2O — CID 102209940

IUPAC(4aS,7aS)-1,3-dibenzyl-4,4a,5,6,7,7a-hexahydrocyclopenta[d]pyrimidin-2-one
SMILESO=C1N(Cc2ccccc2)C[C@@H]2CCC[C@@H]2N1Cc1ccccc1
InChIInChI=1S/C21H24N2O/c24-21-22(14-17-8-3-1-4-9-17)16-19-12-7-13-20(19)23(21)15-18-10-5-2-6-11-18/h1-6,8-11,19-20H,7,12-16H2/t19-,20-/m0/s1
InChIKeyZDEUCHQHQVENJW-PMACEKPBSA-N
MW320.44 g/mol
LogP4.29
Rot. Bonds4

About (4aS,7aS)-1,3-dibenzyl-4,4a,5,6,7,7a-hexahydrocyclopenta[d]pyrimidin-2-one

(4aS,7aS)-1,3-dibenzyl-4,4a,5,6,7,7a-hexahydrocyclopenta[d]pyrimidin-2-one (PubChem CID 102209940) has the molecular formula C21H24N2O and a molecular weight of 320.44 g/mol. Its IUPAC name is (4aS,7aS)-1,3-dibenzyl-4,4a,5,6,7,7a-hexahydrocyclopenta[d]pyrimidin-2-one.

Molecular Properties

Compound Name(4aS,7aS)-1,3-dibenzyl-4,4a,5,6,7,7a-hexahydrocyclopenta[d]pyrimidin-2-one
PubChem CID102209940
Molecular FormulaC21H24N2O
Molecular Weight320.44 g/mol
Exact Mass320.19
IUPAC Name(4aS,7aS)-1,3-dibenzyl-4,4a,5,6,7,7a-hexahydrocyclopenta[d]pyrimidin-2-one
SMILESO=C1N(Cc2ccccc2)C[C@@H]2CCC[C@@H]2N1Cc1ccccc1
InChIInChI=1S/C21H24N2O/c24-21-22(14-17-8-3-1-4-9-17)16-19-12-7-13-20(19)23(21)15-18-10-5-2-6-11-18/h1-6,8-11,19-20H,7,12-16H2/t19-,20-/m0/s1
InChIKeyZDEUCHQHQVENJW-PMACEKPBSA-N
XLogP4.29
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.44
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (4aS,7aS)-1,3-dibenzyl-4,4a,5,6,7,7a-hexahydrocyclopenta[d]pyrimidin-2-one with MolForge

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Related Compounds

2,4-dibenzyl-2,4-diazabicyclo[3.2.0]heptan-3-one
CID 86091539
(4aS,8aS)-2-benzyl-1,4,4a,5,6,7,8,8a-octahydroisoquinolin-3-one
CID 10490446
(4aR,7aS)-1-benzyl-3-phenyl-5,6,7,7a-tetrahydro-4aH-cyclopenta[d]pyrimidine-2,4-dione
CID 10853143
(3aS,6aR)-1,3-dibenzyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
CID 11771694
1,3-dibenzyl-5-phenyl-1,3-diazinan-2-one
CID 59057333
(1S,6R)-7-benzyl-7-azabicyclo[4.2.0]octan-8-one
CID 14190975
(3aR,7R)-3-benzyl-7-iodo-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one
CID 102179985
1-benzyl-7-(3-methylbutanoyl)-4,5,5a,6,8,8a-hexahydro-3H-pyrrolo[3,4-b]azepin-2-one
CID 171144502
(1R,5S)-3-benzyl-3-azabicyclo[3.3.1]nonan-9-one
CID 10036798
2-benzyl-3-cyclobutyl-1,2-oxazolidin-5-one
CID 86714742
1-benzyl-7-pyridin-3-ylsulfonyl-4,5,5a,6,8,8a-hexahydro-3H-pyrrolo[3,4-b]azepin-2-one
CID 171144556
[(3aS,7aS)-1,3-dibenzyl-3a,4,5,6,7,7a-hexahydrobenzimidazol-2-ylidene]-dimethylazanium
CID 10596155

Frequently Asked Questions

What is the IUPAC name of (4aS,7aS)-1,3-dibenzyl-4,4a,5,6,7,7a-hexahydrocyclopenta[d]pyrimidin-2-one?
The IUPAC name of (4aS,7aS)-1,3-dibenzyl-4,4a,5,6,7,7a-hexahydrocyclopenta[d]pyrimidin-2-one (CID 102209940) is (4aS,7aS)-1,3-dibenzyl-4,4a,5,6,7,7a-hexahydrocyclopenta[d]pyrimidin-2-one.
What is the SMILES notation for (4aS,7aS)-1,3-dibenzyl-4,4a,5,6,7,7a-hexahydrocyclopenta[d]pyrimidin-2-one?
The canonical SMILES for (4aS,7aS)-1,3-dibenzyl-4,4a,5,6,7,7a-hexahydrocyclopenta[d]pyrimidin-2-one is O=C1N(Cc2ccccc2)C[C@@H]2CCC[C@@H]2N1Cc1ccccc1.
What is the InChIKey of (4aS,7aS)-1,3-dibenzyl-4,4a,5,6,7,7a-hexahydrocyclopenta[d]pyrimidin-2-one?
The InChIKey is ZDEUCHQHQVENJW-PMACEKPBSA-N. The full InChI is InChI=1S/C21H24N2O/c24-21-22(14-17-8-3-1-4-9-17)16-19-12-7-13-20(19)23(21)15-18-10-5-2-6-11-18/h1-6,8-11,19-20H,7,12-16H2/t19-,20-/m0/s1.
What are the key properties of (4aS,7aS)-1,3-dibenzyl-4,4a,5,6,7,7a-hexahydrocyclopenta[d]pyrimidin-2-one?
(4aS,7aS)-1,3-dibenzyl-4,4a,5,6,7,7a-hexahydrocyclopenta[d]pyrimidin-2-one has a molecular weight of 320.44 g/mol, XLogP of 4.29, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7aS)-1,3-dibenzyl-4,4a,5,6,7,7a-hexahydrocyclopenta[d]pyrimidin-2-one is sourced from PubChem (CID 102209940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).