5-(2,5-dioxo-1-phenylpyrrolidin-3-yl)-2-phenyl-3a,4,5,9b-tetrahydropyrrolo[3,4-f]quinoline-1,3-dione

C27H21N3O4 — CID 12579892

IUPAC5-(2,5-dioxo-1-phenylpyrrolidin-3-yl)-2-phenyl-3a,4,5,9b-tetrahydropyrrolo[3,4-f]quinoline-1,3-dione
SMILESO=C1CC(C2CC3C(=O)N(c4ccccc4)C(=O)C3c3cccnc32)C(=O)N1c1ccccc1
InChIInChI=1S/C27H21N3O4/c31-22-15-20(25(32)29(22)16-8-3-1-4-9-16)19-14-21-23(18-12-7-13-28-24(18)19)27(34)30(26(21)33)17-10-5-2-6-11-17/h1-13,19-21,23H,14-15H2
InChIKeyUWRWFLPYHXYOTJ-UHFFFAOYSA-N
MW451.48 g/mol
LogP3.42
Rot. Bonds3

About 5-(2,5-dioxo-1-phenylpyrrolidin-3-yl)-2-phenyl-3a,4,5,9b-tetrahydropyrrolo[3,4-f]quinoline-1,3-dione

5-(2,5-dioxo-1-phenylpyrrolidin-3-yl)-2-phenyl-3a,4,5,9b-tetrahydropyrrolo[3,4-f]quinoline-1,3-dione (PubChem CID 12579892) has the molecular formula C27H21N3O4 and a molecular weight of 451.48 g/mol. Its IUPAC name is 5-(2,5-dioxo-1-phenylpyrrolidin-3-yl)-2-phenyl-3a,4,5,9b-tetrahydropyrrolo[3,4-f]quinoline-1,3-dione.

Molecular Properties

Compound Name5-(2,5-dioxo-1-phenylpyrrolidin-3-yl)-2-phenyl-3a,4,5,9b-tetrahydropyrrolo[3,4-f]quinoline-1,3-dione
PubChem CID12579892
Molecular FormulaC27H21N3O4
Molecular Weight451.48 g/mol
Exact Mass451.15
IUPAC Name5-(2,5-dioxo-1-phenylpyrrolidin-3-yl)-2-phenyl-3a,4,5,9b-tetrahydropyrrolo[3,4-f]quinoline-1,3-dione
SMILESO=C1CC(C2CC3C(=O)N(c4ccccc4)C(=O)C3c3cccnc32)C(=O)N1c1ccccc1
InChIInChI=1S/C27H21N3O4/c31-22-15-20(25(32)29(22)16-8-3-1-4-9-16)19-14-21-23(18-12-7-13-28-24(18)19)27(34)30(26(21)33)17-10-5-2-6-11-17/h1-13,19-21,23H,14-15H2
InChIKeyUWRWFLPYHXYOTJ-UHFFFAOYSA-N
XLogP3.42
TPSA87.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.48
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(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
(6aR,9aS)-8-phenyl-6,6a,9a,10-tetrahydroisoindolo[5,6-g]quinoxaline-7,9-dione
CID 10544319
(3R)-3-[2-(3-fluoro-2-pyridinyl)phenyl]-1-phenylpyrrolidine-2,5-dione
CID 166445454
(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
(3aR,5S,6R,7aS)-5,6-dibromo-2-phenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 98120036
(3aS,5S,6S,7aR)-5,6-dibromo-2-phenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 11862907
2-phenyl-3a,4,11,11a-tetrahydronaphtho[2,3-f]isoindole-1,3-dione
CID 10980346
7-phenyl-2,3,5,5a,8a,9-hexahydro-[1,4]dioxino[2,3-f]isoindole-6,8-dione
CID 102204081
2-phenyl-5-propan-2-ylidene-3a,4,6,6a-tetrahydrocyclopenta[c]pyrrole-1,3-dione
CID 620418
(3R)-1-phenyl-3-(trifluoromethyl)pyrrolidine-2,5-dione
CID 138974226
(6aS,9aR)-2,3-dichloro-8-phenyl-6,6a,9a,10-tetrahydroisoindolo[5,6-g]quinoxaline-7,9-dione
CID 10524893
5-[3-(methylamino)-2-pyridinyl]-2-phenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 10520636

Frequently Asked Questions

What is the IUPAC name of 5-(2,5-dioxo-1-phenylpyrrolidin-3-yl)-2-phenyl-3a,4,5,9b-tetrahydropyrrolo[3,4-f]quinoline-1,3-dione?
The IUPAC name of 5-(2,5-dioxo-1-phenylpyrrolidin-3-yl)-2-phenyl-3a,4,5,9b-tetrahydropyrrolo[3,4-f]quinoline-1,3-dione (CID 12579892) is 5-(2,5-dioxo-1-phenylpyrrolidin-3-yl)-2-phenyl-3a,4,5,9b-tetrahydropyrrolo[3,4-f]quinoline-1,3-dione.
What is the SMILES notation for 5-(2,5-dioxo-1-phenylpyrrolidin-3-yl)-2-phenyl-3a,4,5,9b-tetrahydropyrrolo[3,4-f]quinoline-1,3-dione?
The canonical SMILES for 5-(2,5-dioxo-1-phenylpyrrolidin-3-yl)-2-phenyl-3a,4,5,9b-tetrahydropyrrolo[3,4-f]quinoline-1,3-dione is O=C1CC(C2CC3C(=O)N(c4ccccc4)C(=O)C3c3cccnc32)C(=O)N1c1ccccc1.
What is the InChIKey of 5-(2,5-dioxo-1-phenylpyrrolidin-3-yl)-2-phenyl-3a,4,5,9b-tetrahydropyrrolo[3,4-f]quinoline-1,3-dione?
The InChIKey is UWRWFLPYHXYOTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21N3O4/c31-22-15-20(25(32)29(22)16-8-3-1-4-9-16)19-14-21-23(18-12-7-13-28-24(18)19)27(34)30(26(21)33)17-10-5-2-6-11-17/h1-13,19-21,23H,14-15H2.
What are the key properties of 5-(2,5-dioxo-1-phenylpyrrolidin-3-yl)-2-phenyl-3a,4,5,9b-tetrahydropyrrolo[3,4-f]quinoline-1,3-dione?
5-(2,5-dioxo-1-phenylpyrrolidin-3-yl)-2-phenyl-3a,4,5,9b-tetrahydropyrrolo[3,4-f]quinoline-1,3-dione has a molecular weight of 451.48 g/mol, XLogP of 3.42, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,5-dioxo-1-phenylpyrrolidin-3-yl)-2-phenyl-3a,4,5,9b-tetrahydropyrrolo[3,4-f]quinoline-1,3-dione is sourced from PubChem (CID 12579892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).