2-[2-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl]benzo[de]isoquinoline-1,3-dione

C25H24N2O4 — CID 40620857

IUPAC2-[2-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl]benzo[de]isoquinoline-1,3-dione
SMILESCc1cc(C(=O)CN2C(=O)c3cccc4cccc(c34)C2=O)c(C)n1C[C@@H]1CCCO1
InChIInChI=1S/C25H24N2O4/c1-15-12-21(16(2)26(15)13-18-8-5-11-31-18)22(28)14-27-24(29)19-9-3-6-17-7-4-10-20(23(17)19)25(27)30/h3-4,6-7,9-10,12,18H,5,8,11,13-14H2,1-2H3/t18-/m0/s1
InChIKeyWKFZFLJSCVOSBQ-SFHVURJKSA-N
MW416.48 g/mol
LogP3.92
Rot. Bonds5

About 2-[2-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl]benzo[de]isoquinoline-1,3-dione

2-[2-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl]benzo[de]isoquinoline-1,3-dione (PubChem CID 40620857) has the molecular formula C25H24N2O4 and a molecular weight of 416.48 g/mol. Its IUPAC name is 2-[2-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl]benzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-[2-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl]benzo[de]isoquinoline-1,3-dione
PubChem CID40620857
Molecular FormulaC25H24N2O4
Molecular Weight416.48 g/mol
Exact Mass416.17
IUPAC Name2-[2-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl]benzo[de]isoquinoline-1,3-dione
SMILESCc1cc(C(=O)CN2C(=O)c3cccc4cccc(c34)C2=O)c(C)n1C[C@@H]1CCCO1
InChIInChI=1S/C25H24N2O4/c1-15-12-21(16(2)26(15)13-18-8-5-11-31-18)22(28)14-27-24(29)19-9-3-6-17-7-4-10-20(23(17)19)25(27)30/h3-4,6-7,9-10,12,18H,5,8,11,13-14H2,1-2H3/t18-/m0/s1
InChIKeyWKFZFLJSCVOSBQ-SFHVURJKSA-N
XLogP3.92
TPSA68.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 53.92
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

2-[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]isoindole-1,3-dione
CID 4825783
(3aS,7aS)-2-[2-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 11909115
1-[2-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl]-3-propylimidazolidine-2,4,5-trione
CID 8626415
1-[2-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl]-3-propan-2-ylimidazolidine-2,4,5-trione
CID 7975729
(5R)-3-[2-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl]-5-methyl-5-naphthalen-2-ylimidazolidine-2,4-dione
CID 41250649
1-[2-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl]-3-(2-methylpropyl)imidazolidine-2,4,5-trione
CID 2574459
3-[2-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl]-5,5-dimethylimidazolidine-2,4-dione
CID 7181967
[2-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)butanoate
CID 40951088
(5R)-5-(1-benzofuran-2-yl)-3-[2-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl]-5-methylimidazolidine-2,4-dione
CID 41118775
(5R)-3-[2-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl]-5-ethyl-5-phenylimidazolidine-2,4-dione
CID 2574250
5-(3-bromophenyl)-3-[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]-5-methylimidazolidine-2,4-dione
CID 4804400
[2-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl] naphthalene-1-carboxylate
CID 2659525

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl]benzo[de]isoquinoline-1,3-dione?
The IUPAC name of 2-[2-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl]benzo[de]isoquinoline-1,3-dione (CID 40620857) is 2-[2-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl]benzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 2-[2-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl]benzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 2-[2-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl]benzo[de]isoquinoline-1,3-dione is Cc1cc(C(=O)CN2C(=O)c3cccc4cccc(c34)C2=O)c(C)n1C[C@@H]1CCCO1.
What is the InChIKey of 2-[2-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl]benzo[de]isoquinoline-1,3-dione?
The InChIKey is WKFZFLJSCVOSBQ-SFHVURJKSA-N. The full InChI is InChI=1S/C25H24N2O4/c1-15-12-21(16(2)26(15)13-18-8-5-11-31-18)22(28)14-27-24(29)19-9-3-6-17-7-4-10-20(23(17)19)25(27)30/h3-4,6-7,9-10,12,18H,5,8,11,13-14H2,1-2H3/t18-/m0/s1.
What are the key properties of 2-[2-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl]benzo[de]isoquinoline-1,3-dione?
2-[2-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl]benzo[de]isoquinoline-1,3-dione has a molecular weight of 416.48 g/mol, XLogP of 3.92, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl]benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 40620857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).