3-(3,5-dimethylpiperidin-1-yl)-1-(furan-2-ylmethyl)-4-(4-nitrophenyl)pyrrole-2,5-dione

C22H23N3O5 — CID 110541081

IUPAC3-(3,5-dimethylpiperidin-1-yl)-1-(furan-2-ylmethyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
SMILESCC1CC(C)CN(C2=C(c3ccc([N+](=O)[O-])cc3)C(=O)N(Cc3ccco3)C2=O)C1
InChIInChI=1S/C22H23N3O5/c1-14-10-15(2)12-23(11-14)20-19(16-5-7-17(8-6-16)25(28)29)21(26)24(22(20)27)13-18-4-3-9-30-18/h3-9,14-15H,10-13H2,1-2H3
InChIKeyXTCAKGOHXBEUDJ-UHFFFAOYSA-N
MW409.44 g/mol
LogP3.45
Rot. Bonds5

About 3-(3,5-dimethylpiperidin-1-yl)-1-(furan-2-ylmethyl)-4-(4-nitrophenyl)pyrrole-2,5-dione

3-(3,5-dimethylpiperidin-1-yl)-1-(furan-2-ylmethyl)-4-(4-nitrophenyl)pyrrole-2,5-dione (PubChem CID 110541081) has the molecular formula C22H23N3O5 and a molecular weight of 409.44 g/mol. Its IUPAC name is 3-(3,5-dimethylpiperidin-1-yl)-1-(furan-2-ylmethyl)-4-(4-nitrophenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(3,5-dimethylpiperidin-1-yl)-1-(furan-2-ylmethyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
PubChem CID110541081
Molecular FormulaC22H23N3O5
Molecular Weight409.44 g/mol
Exact Mass409.16
IUPAC Name3-(3,5-dimethylpiperidin-1-yl)-1-(furan-2-ylmethyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
SMILESCC1CC(C)CN(C2=C(c3ccc([N+](=O)[O-])cc3)C(=O)N(Cc3ccco3)C2=O)C1
InChIInChI=1S/C22H23N3O5/c1-14-10-15(2)12-23(11-14)20-19(16-5-7-17(8-6-16)25(28)29)21(26)24(22(20)27)13-18-4-3-9-30-18/h3-9,14-15H,10-13H2,1-2H3
InChIKeyXTCAKGOHXBEUDJ-UHFFFAOYSA-N
XLogP3.45
TPSA96.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

1-benzyl-3-(3,5-dimethylpiperidin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110541203
1-[(2-chlorophenyl)methyl]-3-(3,5-dimethylpiperidin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110540995
3-(2,6-dimethylmorpholin-4-yl)-1-(furan-2-ylmethyl)-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110572130
3-(3,5-dimethylpiperidin-1-yl)-1-(2-morpholin-4-ylethyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110541862
3-(2,3-dihydroindol-1-yl)-1-(furan-2-ylmethyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110541099
1-(furan-2-ylmethyl)-3-(4-methylpiperidin-1-yl)-4-phenylpyrrole-2,5-dione
CID 110559098
3-(2,6-dimethylmorpholin-4-yl)-1-[(4-fluorophenyl)methyl]-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110541634
3-(3,5-dimethylpiperidin-1-yl)-1-(3-methylphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110542421
3-(2,6-dimethylmorpholin-4-yl)-4-(4-nitrophenyl)-1-pentylpyrrole-2,5-dione
CID 110541237
3-(4-ethylpiperazin-1-yl)-1-(furan-2-ylmethyl)-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110572131
1-(3,4-dimethylphenyl)-3-(3,5-dimethylpiperidin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110542160
3-(3-methylpiperidin-1-yl)-4-(4-nitrophenyl)-1-octylpyrrole-2,5-dione
CID 110541900

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethylpiperidin-1-yl)-1-(furan-2-ylmethyl)-4-(4-nitrophenyl)pyrrole-2,5-dione?
The IUPAC name of 3-(3,5-dimethylpiperidin-1-yl)-1-(furan-2-ylmethyl)-4-(4-nitrophenyl)pyrrole-2,5-dione (CID 110541081) is 3-(3,5-dimethylpiperidin-1-yl)-1-(furan-2-ylmethyl)-4-(4-nitrophenyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(3,5-dimethylpiperidin-1-yl)-1-(furan-2-ylmethyl)-4-(4-nitrophenyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(3,5-dimethylpiperidin-1-yl)-1-(furan-2-ylmethyl)-4-(4-nitrophenyl)pyrrole-2,5-dione is CC1CC(C)CN(C2=C(c3ccc([N+](=O)[O-])cc3)C(=O)N(Cc3ccco3)C2=O)C1.
What is the InChIKey of 3-(3,5-dimethylpiperidin-1-yl)-1-(furan-2-ylmethyl)-4-(4-nitrophenyl)pyrrole-2,5-dione?
The InChIKey is XTCAKGOHXBEUDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O5/c1-14-10-15(2)12-23(11-14)20-19(16-5-7-17(8-6-16)25(28)29)21(26)24(22(20)27)13-18-4-3-9-30-18/h3-9,14-15H,10-13H2,1-2H3.
What are the key properties of 3-(3,5-dimethylpiperidin-1-yl)-1-(furan-2-ylmethyl)-4-(4-nitrophenyl)pyrrole-2,5-dione?
3-(3,5-dimethylpiperidin-1-yl)-1-(furan-2-ylmethyl)-4-(4-nitrophenyl)pyrrole-2,5-dione has a molecular weight of 409.44 g/mol, XLogP of 3.45, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethylpiperidin-1-yl)-1-(furan-2-ylmethyl)-4-(4-nitrophenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110541081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).