(4S,5aS,8aS)-1-benzyl-4-[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl]-7-phenyl-4,5,5a,8a-tetrahydropyrrolo[3,4-e]benzimidazole-6,8-dione

C32H26N4O4 — CID 101217334

IUPAC(4S,5aS,8aS)-1-benzyl-4-[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl]-7-phenyl-4,5,5a,8a-tetrahydropyrrolo[3,4-e]benzimidazole-6,8-dione
SMILESO=C1C[C@H]([C@@H]2C[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]3c3c2ncn3Cc2ccccc2)C(=O)N1c1ccccc1
InChIInChI=1S/C32H26N4O4/c37-26-17-24(30(38)35(26)21-12-6-2-7-13-21)23-16-25-27(32(40)36(31(25)39)22-14-8-3-9-15-22)29-28(23)33-19-34(29)18-20-10-4-1-5-11-20/h1-15,19,23-25,27H,16-18H2/t23-,24+,25-,27-/m0/s1
InChIKeyVORFTJCEFVFYEW-SFIUMABJSA-N
MW530.58 g/mol
LogP4.27
Rot. Bonds5

About (4S,5aS,8aS)-1-benzyl-4-[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl]-7-phenyl-4,5,5a,8a-tetrahydropyrrolo[3,4-e]benzimidazole-6,8-dione

(4S,5aS,8aS)-1-benzyl-4-[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl]-7-phenyl-4,5,5a,8a-tetrahydropyrrolo[3,4-e]benzimidazole-6,8-dione (PubChem CID 101217334) has the molecular formula C32H26N4O4 and a molecular weight of 530.58 g/mol. Its IUPAC name is (4S,5aS,8aS)-1-benzyl-4-[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl]-7-phenyl-4,5,5a,8a-tetrahydropyrrolo[3,4-e]benzimidazole-6,8-dione.

Molecular Properties

Compound Name(4S,5aS,8aS)-1-benzyl-4-[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl]-7-phenyl-4,5,5a,8a-tetrahydropyrrolo[3,4-e]benzimidazole-6,8-dione
PubChem CID101217334
Molecular FormulaC32H26N4O4
Molecular Weight530.58 g/mol
Exact Mass530.20
IUPAC Name(4S,5aS,8aS)-1-benzyl-4-[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl]-7-phenyl-4,5,5a,8a-tetrahydropyrrolo[3,4-e]benzimidazole-6,8-dione
SMILESO=C1C[C@H]([C@@H]2C[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]3c3c2ncn3Cc2ccccc2)C(=O)N1c1ccccc1
InChIInChI=1S/C32H26N4O4/c37-26-17-24(30(38)35(26)21-12-6-2-7-13-21)23-16-25-27(32(40)36(31(25)39)22-14-8-3-9-15-22)29-28(23)33-19-34(29)18-20-10-4-1-5-11-20/h1-15,19,23-25,27H,16-18H2/t23-,24+,25-,27-/m0/s1
InChIKeyVORFTJCEFVFYEW-SFIUMABJSA-N
XLogP4.27
TPSA92.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.58
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-(2,5-dioxo-1-phenylpyrrolidin-3-yl)-2-phenyl-3a,4,5,9b-tetrahydropyrrolo[3,4-f]quinoline-1,3-dione
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(3aS,5S,10bS)-10-benzyl-5-methyl-2-phenyl-3a,4,5,10b-tetrahydropyrrolo[3,4-a]carbazole-1,3-dione
CID 92543241
(6aR,9aS)-8-phenyl-6,6a,9a,10-tetrahydroisoindolo[5,6-g]quinoxaline-7,9-dione
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dibenzyl-[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl]azanium
CID 7434882
(3aS,7aR)-6-[(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl]-7-methyl-2-phenyl-3a,4,5,7a-tetrahydroisoindole-1,3-dione
CID 7801179
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(3aR,5S,7aR)-2-(4-ethylphenyl)-5-[(3R)-1-(4-ethylphenyl)-2,5-dioxopyrrolidin-3-yl]-7-methyl-3a,4,5,7a-tetrahydroisoindole-1,3-dione
CID 124908660
(3S,3aR,6aS)-2-benzyl-5-phenyl-3-propan-2-yl-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione
CID 15305455
(4S,5R,5aR,8aS)-4-[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl]-2-methyl-5-(4-methylphenyl)-7-phenyl-4,5,5a,8a-tetrahydropyrrolo[3,4-g][1,3]benzothiazole-6,8-dione;bis(dichloromethane)
CID 139090368
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(1R,2R,6R,7S)-4-phenyl-4-azatricyclo[5.2.2.02,6]undecane-3,5,8,10-tetrone
CID 98343423
(3aS,5S,6S,7aR)-5,6-dibromo-2-phenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 11862907

Frequently Asked Questions

What is the IUPAC name of (4S,5aS,8aS)-1-benzyl-4-[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl]-7-phenyl-4,5,5a,8a-tetrahydropyrrolo[3,4-e]benzimidazole-6,8-dione?
The IUPAC name of (4S,5aS,8aS)-1-benzyl-4-[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl]-7-phenyl-4,5,5a,8a-tetrahydropyrrolo[3,4-e]benzimidazole-6,8-dione (CID 101217334) is (4S,5aS,8aS)-1-benzyl-4-[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl]-7-phenyl-4,5,5a,8a-tetrahydropyrrolo[3,4-e]benzimidazole-6,8-dione.
What is the SMILES notation for (4S,5aS,8aS)-1-benzyl-4-[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl]-7-phenyl-4,5,5a,8a-tetrahydropyrrolo[3,4-e]benzimidazole-6,8-dione?
The canonical SMILES for (4S,5aS,8aS)-1-benzyl-4-[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl]-7-phenyl-4,5,5a,8a-tetrahydropyrrolo[3,4-e]benzimidazole-6,8-dione is O=C1C[C@H]([C@@H]2C[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]3c3c2ncn3Cc2ccccc2)C(=O)N1c1ccccc1.
What is the InChIKey of (4S,5aS,8aS)-1-benzyl-4-[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl]-7-phenyl-4,5,5a,8a-tetrahydropyrrolo[3,4-e]benzimidazole-6,8-dione?
The InChIKey is VORFTJCEFVFYEW-SFIUMABJSA-N. The full InChI is InChI=1S/C32H26N4O4/c37-26-17-24(30(38)35(26)21-12-6-2-7-13-21)23-16-25-27(32(40)36(31(25)39)22-14-8-3-9-15-22)29-28(23)33-19-34(29)18-20-10-4-1-5-11-20/h1-15,19,23-25,27H,16-18H2/t23-,24+,25-,27-/m0/s1.
What are the key properties of (4S,5aS,8aS)-1-benzyl-4-[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl]-7-phenyl-4,5,5a,8a-tetrahydropyrrolo[3,4-e]benzimidazole-6,8-dione?
(4S,5aS,8aS)-1-benzyl-4-[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl]-7-phenyl-4,5,5a,8a-tetrahydropyrrolo[3,4-e]benzimidazole-6,8-dione has a molecular weight of 530.58 g/mol, XLogP of 4.27, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5aS,8aS)-1-benzyl-4-[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl]-7-phenyl-4,5,5a,8a-tetrahydropyrrolo[3,4-e]benzimidazole-6,8-dione is sourced from PubChem (CID 101217334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).