1-cyclooctyl-3-(3,4-dimethylphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione

C25H35N3O2 — CID 110549121

IUPAC1-cyclooctyl-3-(3,4-dimethylphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
SMILESCc1ccc(C2=C(N3CCN(C)CC3)C(=O)N(C3CCCCCCC3)C2=O)cc1C
InChIInChI=1S/C25H35N3O2/c1-18-11-12-20(17-19(18)2)22-23(27-15-13-26(3)14-16-27)25(30)28(24(22)29)21-9-7-5-4-6-8-10-21/h11-12,17,21H,4-10,13-16H2,1-3H3
InChIKeyUEUNGFNLLZNOAU-UHFFFAOYSA-N
MW409.57 g/mol
LogP3.74
Rot. Bonds3

About 1-cyclooctyl-3-(3,4-dimethylphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione

1-cyclooctyl-3-(3,4-dimethylphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione (PubChem CID 110549121) has the molecular formula C25H35N3O2 and a molecular weight of 409.57 g/mol. Its IUPAC name is 1-cyclooctyl-3-(3,4-dimethylphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-cyclooctyl-3-(3,4-dimethylphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
PubChem CID110549121
Molecular FormulaC25H35N3O2
Molecular Weight409.57 g/mol
Exact Mass409.27
IUPAC Name1-cyclooctyl-3-(3,4-dimethylphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
SMILESCc1ccc(C2=C(N3CCN(C)CC3)C(=O)N(C3CCCCCCC3)C2=O)cc1C
InChIInChI=1S/C25H35N3O2/c1-18-11-12-20(17-19(18)2)22-23(27-15-13-26(3)14-16-27)25(30)28(24(22)29)21-9-7-5-4-6-8-10-21/h11-12,17,21H,4-10,13-16H2,1-3H3
InChIKeyUEUNGFNLLZNOAU-UHFFFAOYSA-N
XLogP3.74
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.57
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-cycloheptyl-3-(3,4-dimethylphenyl)-4-piperidin-1-ylpyrrole-2,5-dione
CID 110549080
1-cycloheptyl-3-(4-fluorophenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
CID 110543967
1-cyclododecyl-3-(4-methylpiperazin-1-yl)-4-phenylpyrrole-2,5-dione
CID 110559713
1-cycloheptyl-3-(4-methylpiperazin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110541523
1-cyclooctyl-3-(3,4-dimethoxyphenyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione
CID 110564327
3-(4-chlorophenyl)-1-cyclohexyl-4-piperidin-1-ylpyrrole-2,5-dione
CID 110569779
1-cyclohexyl-3-(4-methoxyphenyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione
CID 110556472
3-chloro-1-cyclohexyl-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
CID 645488
1-(3,5-dimethoxyphenyl)-3-(3,4-dimethylphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
CID 110548182
3-(4-chlorophenyl)-1-cycloheptyl-4-(4-ethylpiperazin-1-yl)pyrrole-2,5-dione
CID 110569820
4-[3-(3,4-dimethylphenyl)-4-(4-methylpiperazin-1-yl)-2,5-dioxopyrrol-1-yl]benzenesulfonamide
CID 110550263
1-cycloheptyl-3-(3,5-dimethylpiperidin-1-yl)-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110572638

Frequently Asked Questions

What is the IUPAC name of 1-cyclooctyl-3-(3,4-dimethylphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione?
The IUPAC name of 1-cyclooctyl-3-(3,4-dimethylphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione (CID 110549121) is 1-cyclooctyl-3-(3,4-dimethylphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione.
What is the SMILES notation for 1-cyclooctyl-3-(3,4-dimethylphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione?
The canonical SMILES for 1-cyclooctyl-3-(3,4-dimethylphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione is Cc1ccc(C2=C(N3CCN(C)CC3)C(=O)N(C3CCCCCCC3)C2=O)cc1C.
What is the InChIKey of 1-cyclooctyl-3-(3,4-dimethylphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione?
The InChIKey is UEUNGFNLLZNOAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N3O2/c1-18-11-12-20(17-19(18)2)22-23(27-15-13-26(3)14-16-27)25(30)28(24(22)29)21-9-7-5-4-6-8-10-21/h11-12,17,21H,4-10,13-16H2,1-3H3.
What are the key properties of 1-cyclooctyl-3-(3,4-dimethylphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione?
1-cyclooctyl-3-(3,4-dimethylphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione has a molecular weight of 409.57 g/mol, XLogP of 3.74, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclooctyl-3-(3,4-dimethylphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione is sourced from PubChem (CID 110549121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).