(4aS,5R,8aS)-1-benzyl-5-pyrrolidin-1-yl-4a,5,6,7,8,8a-hexahydro-4H-quinoline-2,3-dione;(4aR,5S,8aR)-1-benzyl-5-pyrrolidin-1-yl-4a,5,6,7,8,8a-hexahydro-4H-quinoline-2,3-dione

C40H52N4O4 — CID 162196794

IUPAC(4aS,5R,8aS)-1-benzyl-5-pyrrolidin-1-yl-4a,5,6,7,8,8a-hexahydro-4H-quinoline-2,3-dione;(4aR,5S,8aR)-1-benzyl-5-pyrrolidin-1-yl-4a,5,6,7,8,8a-hexahydro-4H-quinoline-2,3-dione
SMILESO=C1C[C@H]2[C@@H](CCC[C@@H]2N2CCCC2)N(Cc2ccccc2)C1=O.O=C1C[C@H]2[C@H](N3CCCC3)CCC[C@@H]2N(Cc2ccccc2)C1=O
InChIInChI=1S/2C20H26N2O2/c2*23-19-13-16-17(21-11-4-5-12-21)9-6-10-18(16)22(20(19)24)14-15-7-2-1-3-8-15/h2*1-3,7-8,16-18H,4-6,9-14H2/t2*16-,17+,18-/m10/s1
InChIKeyZRAWMSBWZVYDOB-ABAPOSMMSA-N
MW652.88 g/mol
LogP5.24
Rot. Bonds6

About (4aS,5R,8aS)-1-benzyl-5-pyrrolidin-1-yl-4a,5,6,7,8,8a-hexahydro-4H-quinoline-2,3-dione;(4aR,5S,8aR)-1-benzyl-5-pyrrolidin-1-yl-4a,5,6,7,8,8a-hexahydro-4H-quinoline-2,3-dione

(4aS,5R,8aS)-1-benzyl-5-pyrrolidin-1-yl-4a,5,6,7,8,8a-hexahydro-4H-quinoline-2,3-dione;(4aR,5S,8aR)-1-benzyl-5-pyrrolidin-1-yl-4a,5,6,7,8,8a-hexahydro-4H-quinoline-2,3-dione (PubChem CID 162196794) has the molecular formula C40H52N4O4 and a molecular weight of 652.88 g/mol. Its IUPAC name is (4aS,5R,8aS)-1-benzyl-5-pyrrolidin-1-yl-4a,5,6,7,8,8a-hexahydro-4H-quinoline-2,3-dione;(4aR,5S,8aR)-1-benzyl-5-pyrrolidin-1-yl-4a,5,6,7,8,8a-hexahydro-4H-quinoline-2,3-dione.

Molecular Properties

Compound Name(4aS,5R,8aS)-1-benzyl-5-pyrrolidin-1-yl-4a,5,6,7,8,8a-hexahydro-4H-quinoline-2,3-dione;(4aR,5S,8aR)-1-benzyl-5-pyrrolidin-1-yl-4a,5,6,7,8,8a-hexahydro-4H-quinoline-2,3-dione
PubChem CID162196794
Molecular FormulaC40H52N4O4
Molecular Weight652.88 g/mol
Exact Mass652.40
IUPAC Name(4aS,5R,8aS)-1-benzyl-5-pyrrolidin-1-yl-4a,5,6,7,8,8a-hexahydro-4H-quinoline-2,3-dione;(4aR,5S,8aR)-1-benzyl-5-pyrrolidin-1-yl-4a,5,6,7,8,8a-hexahydro-4H-quinoline-2,3-dione
SMILESO=C1C[C@H]2[C@@H](CCC[C@@H]2N2CCCC2)N(Cc2ccccc2)C1=O.O=C1C[C@H]2[C@H](N3CCCC3)CCC[C@@H]2N(Cc2ccccc2)C1=O
InChIInChI=1S/2C20H26N2O2/c2*23-19-13-16-17(21-11-4-5-12-21)9-6-10-18(16)22(20(19)24)14-15-7-2-1-3-8-15/h2*1-3,7-8,16-18H,4-6,9-14H2/t2*16-,17+,18-/m10/s1
InChIKeyZRAWMSBWZVYDOB-ABAPOSMMSA-N
XLogP5.24
TPSA81.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.88
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (4aS,5R,8aS)-1-benzyl-5-pyrrolidin-1-yl-4a,5,6,7,8,8a-hexahydro-4H-quinoline-2,3-dione;(4aR,5S,8aR)-1-benzyl-5-pyrrolidin-1-yl-4a,5,6,7,8,8a-hexahydro-4H-quinoline-2,3-dione with MolForge

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Related Compounds

(4aS,5R,8aS)-1-benzyl-5-pyrrolidin-1-yl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline;(4aR,5S,8aR)-1-benzyl-5-pyrrolidin-1-yl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 161179572
(8R,8aR)-4-benzyl-8-pyrrolidin-1-yl-1,4a,5,7,8,8a-hexahydropyrano[3,4-b]pyrazine-2,3-dione
CID 138713324
(1R,4R,7S)-2,5-dibenzyl-7-pyrrolidin-1-yl-2,5-diazabicyclo[2.2.2]octane-3,6-dione
CID 139193112
(3R,3aS,7aR)-1-benzyl-3-chloro-3a,4,5,6,7,7a-hexahydro-3H-indol-2-one
CID 102256466
2,4-dibenzyl-2,4-diazabicyclo[3.2.0]heptan-3-one
CID 86091539
(1S,6R)-7-benzyl-7-azabicyclo[4.2.0]octan-8-one
CID 14190975
(3R,4R)-1-benzyl-4-pyrrolidin-1-ylpiperidin-3-ol
CID 67310310
(4R,6R)-1-benzyl-6-methyl-4-pyrrolidin-1-ylpiperidine-2-thione
CID 102070102
1-benzyl-4-piperidin-1-ylpiperidin-3-ol
CID 67311835
(4aS,7aS)-1,3-dibenzyl-4,4a,5,6,7,7a-hexahydrocyclopenta[d]pyrimidin-2-one
CID 102209940
(3R)-2-benzyl-3-(furan-2-yl)-3,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyridin-1-one
CID 167572151
5-benzyl-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinoxalin-4-one
CID 13342088

Frequently Asked Questions

What is the IUPAC name of (4aS,5R,8aS)-1-benzyl-5-pyrrolidin-1-yl-4a,5,6,7,8,8a-hexahydro-4H-quinoline-2,3-dione;(4aR,5S,8aR)-1-benzyl-5-pyrrolidin-1-yl-4a,5,6,7,8,8a-hexahydro-4H-quinoline-2,3-dione?
The IUPAC name of (4aS,5R,8aS)-1-benzyl-5-pyrrolidin-1-yl-4a,5,6,7,8,8a-hexahydro-4H-quinoline-2,3-dione;(4aR,5S,8aR)-1-benzyl-5-pyrrolidin-1-yl-4a,5,6,7,8,8a-hexahydro-4H-quinoline-2,3-dione (CID 162196794) is (4aS,5R,8aS)-1-benzyl-5-pyrrolidin-1-yl-4a,5,6,7,8,8a-hexahydro-4H-quinoline-2,3-dione;(4aR,5S,8aR)-1-benzyl-5-pyrrolidin-1-yl-4a,5,6,7,8,8a-hexahydro-4H-quinoline-2,3-dione.
What is the SMILES notation for (4aS,5R,8aS)-1-benzyl-5-pyrrolidin-1-yl-4a,5,6,7,8,8a-hexahydro-4H-quinoline-2,3-dione;(4aR,5S,8aR)-1-benzyl-5-pyrrolidin-1-yl-4a,5,6,7,8,8a-hexahydro-4H-quinoline-2,3-dione?
The canonical SMILES for (4aS,5R,8aS)-1-benzyl-5-pyrrolidin-1-yl-4a,5,6,7,8,8a-hexahydro-4H-quinoline-2,3-dione;(4aR,5S,8aR)-1-benzyl-5-pyrrolidin-1-yl-4a,5,6,7,8,8a-hexahydro-4H-quinoline-2,3-dione is O=C1C[C@H]2[C@@H](CCC[C@@H]2N2CCCC2)N(Cc2ccccc2)C1=O.O=C1C[C@H]2[C@H](N3CCCC3)CCC[C@@H]2N(Cc2ccccc2)C1=O.
What is the InChIKey of (4aS,5R,8aS)-1-benzyl-5-pyrrolidin-1-yl-4a,5,6,7,8,8a-hexahydro-4H-quinoline-2,3-dione;(4aR,5S,8aR)-1-benzyl-5-pyrrolidin-1-yl-4a,5,6,7,8,8a-hexahydro-4H-quinoline-2,3-dione?
The InChIKey is ZRAWMSBWZVYDOB-ABAPOSMMSA-N. The full InChI is InChI=1S/2C20H26N2O2/c2*23-19-13-16-17(21-11-4-5-12-21)9-6-10-18(16)22(20(19)24)14-15-7-2-1-3-8-15/h2*1-3,7-8,16-18H,4-6,9-14H2/t2*16-,17+,18-/m10/s1.
What are the key properties of (4aS,5R,8aS)-1-benzyl-5-pyrrolidin-1-yl-4a,5,6,7,8,8a-hexahydro-4H-quinoline-2,3-dione;(4aR,5S,8aR)-1-benzyl-5-pyrrolidin-1-yl-4a,5,6,7,8,8a-hexahydro-4H-quinoline-2,3-dione?
(4aS,5R,8aS)-1-benzyl-5-pyrrolidin-1-yl-4a,5,6,7,8,8a-hexahydro-4H-quinoline-2,3-dione;(4aR,5S,8aR)-1-benzyl-5-pyrrolidin-1-yl-4a,5,6,7,8,8a-hexahydro-4H-quinoline-2,3-dione has a molecular weight of 652.88 g/mol, XLogP of 5.24, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5R,8aS)-1-benzyl-5-pyrrolidin-1-yl-4a,5,6,7,8,8a-hexahydro-4H-quinoline-2,3-dione;(4aR,5S,8aR)-1-benzyl-5-pyrrolidin-1-yl-4a,5,6,7,8,8a-hexahydro-4H-quinoline-2,3-dione is sourced from PubChem (CID 162196794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).