(3aR,6aS)-2-benzyl-5-hexyl-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione

C19H26N2O2 — CID 46201621

IUPAC(3aR,6aS)-2-benzyl-5-hexyl-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione
SMILESCCCCCCN1C(=O)[C@H]2CN(Cc3ccccc3)C[C@H]2C1=O
InChIInChI=1S/C19H26N2O2/c1-2-3-4-8-11-21-18(22)16-13-20(14-17(16)19(21)23)12-15-9-6-5-7-10-15/h5-7,9-10,16-17H,2-4,8,11-14H2,1H3/t16-,17+
InChIKeyAODMHLZMBQOETR-CALCHBBNSA-N
MW314.43 g/mol
LogP2.68
Rot. Bonds7

About (3aR,6aS)-2-benzyl-5-hexyl-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione

(3aR,6aS)-2-benzyl-5-hexyl-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione (PubChem CID 46201621) has the molecular formula C19H26N2O2 and a molecular weight of 314.43 g/mol. Its IUPAC name is (3aR,6aS)-2-benzyl-5-hexyl-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione.

Molecular Properties

Compound Name(3aR,6aS)-2-benzyl-5-hexyl-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione
PubChem CID46201621
Molecular FormulaC19H26N2O2
Molecular Weight314.43 g/mol
Exact Mass314.20
IUPAC Name(3aR,6aS)-2-benzyl-5-hexyl-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione
SMILESCCCCCCN1C(=O)[C@H]2CN(Cc3ccccc3)C[C@H]2C1=O
InChIInChI=1S/C19H26N2O2/c1-2-3-4-8-11-21-18(22)16-13-20(14-17(16)19(21)23)12-15-9-6-5-7-10-15/h5-7,9-10,16-17H,2-4,8,11-14H2,1H3/t16-,17+
InChIKeyAODMHLZMBQOETR-CALCHBBNSA-N
XLogP2.68
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(Phenylmethyl)-2,5-pyrrolidinedione
CID 95241
N-benzyl-1-(3-methylbutyl)-5-oxopyrrolidine-3-carboxamide
CID 3239373
1-[2-[4-(2-benzyl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-4-yl)phenyl]ethyl]pyrrolidin-2-one
CID 44454720
7-Benzyl-2-methyl-2,7-diazaspiro[4.4]nonane-1,3,8-trione
CID 2868934
4-Benzyl-10-cyclohexylidene-4-azatricyclo[5.2.1.0~2,6~]dec-8-ene-3,5-dione
CID 2962986
5-methyl-2-(1-phenylethyl)-3a,4,7,7a-tetrahydro-1H-isoindole-1,3(2H)-dione
CID 2971730
1-butyl-N-(4-methylbenzyl)-5-oxopyrrolidine-3-carboxamide
CID 4283575
N-benzyl-N-butyl-3-(1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-4,7-methanoisoindol-2-yl)propanamide
CID 4608154
1-(1-Phenyl-4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidine-2,5-dione
CID 15014566
N-benzyl-2-[(3R,4R)-1-butyl-4-methyl-2-oxopyrrolidin-3-yl]acetamide
CID 24789377
N-((S)-3-((3aR,6aS)-5-acetylhexahydropyrrolo[3,4-c]pyrrol-2(1H)-yl)-1-phenylpropyl)cyclopentanecarboxamide
CID 46888498
5-[(4-Chlorophenyl)methyl]-2-(2-phenylethyl)-octahydropyrrolo[3,4-C]pyrrole-1,3-dione
CID 91905964

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-2-benzyl-5-hexyl-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione?
The IUPAC name of (3aR,6aS)-2-benzyl-5-hexyl-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione (CID 46201621) is (3aR,6aS)-2-benzyl-5-hexyl-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione.
What is the SMILES notation for (3aR,6aS)-2-benzyl-5-hexyl-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione?
The canonical SMILES for (3aR,6aS)-2-benzyl-5-hexyl-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione is CCCCCCN1C(=O)[C@H]2CN(Cc3ccccc3)C[C@H]2C1=O.
What is the InChIKey of (3aR,6aS)-2-benzyl-5-hexyl-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione?
The InChIKey is AODMHLZMBQOETR-CALCHBBNSA-N. The full InChI is InChI=1S/C19H26N2O2/c1-2-3-4-8-11-21-18(22)16-13-20(14-17(16)19(21)23)12-15-9-6-5-7-10-15/h5-7,9-10,16-17H,2-4,8,11-14H2,1H3/t16-,17+.
What are the key properties of (3aR,6aS)-2-benzyl-5-hexyl-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione?
(3aR,6aS)-2-benzyl-5-hexyl-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione has a molecular weight of 314.43 g/mol, XLogP of 2.68, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-2-benzyl-5-hexyl-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione is sourced from PubChem (CID 46201621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).