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

C24H33N3O4 — CID 110541900

IUPAC3-(3-methylpiperidin-1-yl)-4-(4-nitrophenyl)-1-octylpyrrole-2,5-dione
SMILESCCCCCCCCN1C(=O)C(c2ccc([N+](=O)[O-])cc2)=C(N2CCCC(C)C2)C1=O
InChIInChI=1S/C24H33N3O4/c1-3-4-5-6-7-8-16-26-23(28)21(19-11-13-20(14-12-19)27(30)31)22(24(26)29)25-15-9-10-18(2)17-25/h11-14,18H,3-10,15-17H2,1-2H3
InChIKeyGVIUBPGHXZAXLT-UHFFFAOYSA-N
MW427.55 g/mol
LogP4.77
Rot. Bonds10

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

3-(3-methylpiperidin-1-yl)-4-(4-nitrophenyl)-1-octylpyrrole-2,5-dione (PubChem CID 110541900) has the molecular formula C24H33N3O4 and a molecular weight of 427.55 g/mol. Its IUPAC name is 3-(3-methylpiperidin-1-yl)-4-(4-nitrophenyl)-1-octylpyrrole-2,5-dione.

Molecular Properties

Compound Name3-(3-methylpiperidin-1-yl)-4-(4-nitrophenyl)-1-octylpyrrole-2,5-dione
PubChem CID110541900
Molecular FormulaC24H33N3O4
Molecular Weight427.55 g/mol
Exact Mass427.25
IUPAC Name3-(3-methylpiperidin-1-yl)-4-(4-nitrophenyl)-1-octylpyrrole-2,5-dione
SMILESCCCCCCCCN1C(=O)C(c2ccc([N+](=O)[O-])cc2)=C(N2CCCC(C)C2)C1=O
InChIInChI=1S/C24H33N3O4/c1-3-4-5-6-7-8-16-26-23(28)21(19-11-13-20(14-12-19)27(30)31)22(24(26)29)25-15-9-10-18(2)17-25/h11-14,18H,3-10,15-17H2,1-2H3
InChIKeyGVIUBPGHXZAXLT-UHFFFAOYSA-N
XLogP4.77
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.55
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-hexyl-3-(4-methylpiperidin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110541739
1-hexyl-3-(4-nitrophenyl)-4-piperidin-1-ylpyrrole-2,5-dione
CID 110541738
3-(3-methylpiperidin-1-yl)-4-(4-nitrophenyl)-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione
CID 110541601
3-(2,6-dimethylmorpholin-4-yl)-4-(4-nitrophenyl)-1-pentylpyrrole-2,5-dione
CID 110541237
1-[2-(4-chlorophenyl)ethyl]-3-(3-methylpiperidin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110540888
N-[4-[4-(3-methylpiperidin-1-yl)-1-octyl-2,5-dioxopyrrol-3-yl]phenyl]acetamide
CID 110563129
3-(3-methylpiperidin-1-yl)-1-octyl-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
CID 110575669
1-(3-butoxypropyl)-3-(3-methylpiperidin-1-yl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
CID 110575607
3-(3,5-dimethylpiperidin-1-yl)-1-(2-morpholin-4-ylethyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110541862
1-(2-ethoxyphenyl)-3-(3-methylpiperidin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110542065
3-(3-methylpiperidin-1-yl)-4-(4-nitrophenyl)-1-(3-propoxyphenyl)pyrrole-2,5-dione
CID 110540798
1-hexyl-3-(4-methylphenyl)-4-piperidin-1-ylpyrrole-2,5-dione
CID 110572931

Frequently Asked Questions

What is the IUPAC name of 3-(3-methylpiperidin-1-yl)-4-(4-nitrophenyl)-1-octylpyrrole-2,5-dione?
The IUPAC name of 3-(3-methylpiperidin-1-yl)-4-(4-nitrophenyl)-1-octylpyrrole-2,5-dione (CID 110541900) is 3-(3-methylpiperidin-1-yl)-4-(4-nitrophenyl)-1-octylpyrrole-2,5-dione.
What is the SMILES notation for 3-(3-methylpiperidin-1-yl)-4-(4-nitrophenyl)-1-octylpyrrole-2,5-dione?
The canonical SMILES for 3-(3-methylpiperidin-1-yl)-4-(4-nitrophenyl)-1-octylpyrrole-2,5-dione is CCCCCCCCN1C(=O)C(c2ccc([N+](=O)[O-])cc2)=C(N2CCCC(C)C2)C1=O.
What is the InChIKey of 3-(3-methylpiperidin-1-yl)-4-(4-nitrophenyl)-1-octylpyrrole-2,5-dione?
The InChIKey is GVIUBPGHXZAXLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3O4/c1-3-4-5-6-7-8-16-26-23(28)21(19-11-13-20(14-12-19)27(30)31)22(24(26)29)25-15-9-10-18(2)17-25/h11-14,18H,3-10,15-17H2,1-2H3.
What are the key properties of 3-(3-methylpiperidin-1-yl)-4-(4-nitrophenyl)-1-octylpyrrole-2,5-dione?
3-(3-methylpiperidin-1-yl)-4-(4-nitrophenyl)-1-octylpyrrole-2,5-dione has a molecular weight of 427.55 g/mol, XLogP of 4.77, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylpiperidin-1-yl)-4-(4-nitrophenyl)-1-octylpyrrole-2,5-dione is sourced from PubChem (CID 110541900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).