3-(3-methylpiperidin-1-yl)-4-(4-nitrophenyl)-1-(3-propoxyphenyl)pyrrole-2,5-dione

C25H27N3O5 — CID 110540798

IUPAC3-(3-methylpiperidin-1-yl)-4-(4-nitrophenyl)-1-(3-propoxyphenyl)pyrrole-2,5-dione
SMILESCCCOc1cccc(N2C(=O)C(c3ccc([N+](=O)[O-])cc3)=C(N3CCCC(C)C3)C2=O)c1
InChIInChI=1S/C25H27N3O5/c1-3-14-33-21-8-4-7-20(15-21)27-24(29)22(18-9-11-19(12-10-18)28(31)32)23(25(27)30)26-13-5-6-17(2)16-26/h4,7-12,15,17H,3,5-6,13-14,16H2,1-2H3
InChIKeyHJOUPJCWISTRPY-UHFFFAOYSA-N
MW449.51 g/mol
LogP4.40
Rot. Bonds7

About 3-(3-methylpiperidin-1-yl)-4-(4-nitrophenyl)-1-(3-propoxyphenyl)pyrrole-2,5-dione

3-(3-methylpiperidin-1-yl)-4-(4-nitrophenyl)-1-(3-propoxyphenyl)pyrrole-2,5-dione (PubChem CID 110540798) has the molecular formula C25H27N3O5 and a molecular weight of 449.51 g/mol. Its IUPAC name is 3-(3-methylpiperidin-1-yl)-4-(4-nitrophenyl)-1-(3-propoxyphenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(3-methylpiperidin-1-yl)-4-(4-nitrophenyl)-1-(3-propoxyphenyl)pyrrole-2,5-dione
PubChem CID110540798
Molecular FormulaC25H27N3O5
Molecular Weight449.51 g/mol
Exact Mass449.20
IUPAC Name3-(3-methylpiperidin-1-yl)-4-(4-nitrophenyl)-1-(3-propoxyphenyl)pyrrole-2,5-dione
SMILESCCCOc1cccc(N2C(=O)C(c3ccc([N+](=O)[O-])cc3)=C(N3CCCC(C)C3)C2=O)c1
InChIInChI=1S/C25H27N3O5/c1-3-14-33-21-8-4-7-20(15-21)27-24(29)22(18-9-11-19(12-10-18)28(31)32)23(25(27)30)26-13-5-6-17(2)16-26/h4,7-12,15,17H,3,5-6,13-14,16H2,1-2H3
InChIKeyHJOUPJCWISTRPY-UHFFFAOYSA-N
XLogP4.40
TPSA92.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.51
LogP ≤ 54.40
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-(3-chlorophenyl)-3-(3-methylpiperidin-1-yl)-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110577527
3-(3-methylpiperidin-1-yl)-1-(3-propoxyphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110551917
3-(3,5-dimethylpiperidin-1-yl)-4-(4-methoxyphenyl)-1-(3-propoxyphenyl)pyrrole-2,5-dione
CID 110555605
1-(3-chloro-4-methylphenyl)-3-(3-methylpiperidin-1-yl)-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110577621
1-(2-ethoxyphenyl)-3-(3-methylpiperidin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110542065
3-(4-ethoxyphenyl)-4-(4-methylpiperidin-1-yl)-1-(3-propoxyphenyl)pyrrole-2,5-dione
CID 110546079
3-(4-methylpiperidin-1-yl)-4-phenyl-1-(3-propoxyphenyl)pyrrole-2,5-dione
CID 110558321
3-phenyl-4-piperidin-1-yl-1-(3-propoxyphenyl)pyrrole-2,5-dione
CID 110558320
3-(3,5-dimethylpiperidin-1-yl)-1-(3-methylphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110542421
3-(3,4-dimethylphenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]-1-(3-propoxyphenyl)pyrrole-2,5-dione
CID 110548167
3-(3,5-dimethylpiperidin-1-yl)-1-(3-fluorophenyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110577232
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-methylpiperidin-1-yl)-4-(4-nitrophenyl)-1-(3-propoxyphenyl)pyrrole-2,5-dione?
The IUPAC name of 3-(3-methylpiperidin-1-yl)-4-(4-nitrophenyl)-1-(3-propoxyphenyl)pyrrole-2,5-dione (CID 110540798) is 3-(3-methylpiperidin-1-yl)-4-(4-nitrophenyl)-1-(3-propoxyphenyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(3-methylpiperidin-1-yl)-4-(4-nitrophenyl)-1-(3-propoxyphenyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(3-methylpiperidin-1-yl)-4-(4-nitrophenyl)-1-(3-propoxyphenyl)pyrrole-2,5-dione is CCCOc1cccc(N2C(=O)C(c3ccc([N+](=O)[O-])cc3)=C(N3CCCC(C)C3)C2=O)c1.
What is the InChIKey of 3-(3-methylpiperidin-1-yl)-4-(4-nitrophenyl)-1-(3-propoxyphenyl)pyrrole-2,5-dione?
The InChIKey is HJOUPJCWISTRPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O5/c1-3-14-33-21-8-4-7-20(15-21)27-24(29)22(18-9-11-19(12-10-18)28(31)32)23(25(27)30)26-13-5-6-17(2)16-26/h4,7-12,15,17H,3,5-6,13-14,16H2,1-2H3.
What are the key properties of 3-(3-methylpiperidin-1-yl)-4-(4-nitrophenyl)-1-(3-propoxyphenyl)pyrrole-2,5-dione?
3-(3-methylpiperidin-1-yl)-4-(4-nitrophenyl)-1-(3-propoxyphenyl)pyrrole-2,5-dione has a molecular weight of 449.51 g/mol, XLogP of 4.40, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylpiperidin-1-yl)-4-(4-nitrophenyl)-1-(3-propoxyphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110540798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).