1-cycloheptyl-3-(3,4-dimethoxyphenyl)-4-(3-methylpiperidin-1-yl)pyrrole-2,5-dione

C25H34N2O4 — CID 110564302

IUPAC1-cycloheptyl-3-(3,4-dimethoxyphenyl)-4-(3-methylpiperidin-1-yl)pyrrole-2,5-dione
SMILESCOc1ccc(C2=C(N3CCCC(C)C3)C(=O)N(C3CCCCCC3)C2=O)cc1OC
InChIInChI=1S/C25H34N2O4/c1-17-9-8-14-26(16-17)23-22(18-12-13-20(30-2)21(15-18)31-3)24(28)27(25(23)29)19-10-6-4-5-7-11-19/h12-13,15,17,19H,4-11,14,16H2,1-3H3
InChIKeyOPOWKLGYZNTKGZ-UHFFFAOYSA-N
MW426.56 g/mol
LogP4.24
Rot. Bonds5

About 1-cycloheptyl-3-(3,4-dimethoxyphenyl)-4-(3-methylpiperidin-1-yl)pyrrole-2,5-dione

1-cycloheptyl-3-(3,4-dimethoxyphenyl)-4-(3-methylpiperidin-1-yl)pyrrole-2,5-dione (PubChem CID 110564302) has the molecular formula C25H34N2O4 and a molecular weight of 426.56 g/mol. Its IUPAC name is 1-cycloheptyl-3-(3,4-dimethoxyphenyl)-4-(3-methylpiperidin-1-yl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-cycloheptyl-3-(3,4-dimethoxyphenyl)-4-(3-methylpiperidin-1-yl)pyrrole-2,5-dione
PubChem CID110564302
Molecular FormulaC25H34N2O4
Molecular Weight426.56 g/mol
Exact Mass426.25
IUPAC Name1-cycloheptyl-3-(3,4-dimethoxyphenyl)-4-(3-methylpiperidin-1-yl)pyrrole-2,5-dione
SMILESCOc1ccc(C2=C(N3CCCC(C)C3)C(=O)N(C3CCCCCC3)C2=O)cc1OC
InChIInChI=1S/C25H34N2O4/c1-17-9-8-14-26(16-17)23-22(18-12-13-20(30-2)21(15-18)31-3)24(28)27(25(23)29)19-10-6-4-5-7-11-19/h12-13,15,17,19H,4-11,14,16H2,1-3H3
InChIKeyOPOWKLGYZNTKGZ-UHFFFAOYSA-N
XLogP4.24
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.56
LogP ≤ 54.24
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

1-cyclohexyl-3-(3,4-dimethoxyphenyl)-4-(3,5-dimethylpiperidin-1-yl)pyrrole-2,5-dione
CID 110564274
1-cyclooctyl-3-(3,4-dimethoxyphenyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione
CID 110564327
3-(4-chlorophenyl)-1-cyclohexyl-4-(3-methylpiperidin-1-yl)pyrrole-2,5-dione
CID 110569781
1-cyclooctyl-3-(4-fluorophenyl)-4-(3-methylpiperidin-1-yl)pyrrole-2,5-dione
CID 110543993
3-(3,4-dimethoxyphenyl)-1-(2,5-dimethylphenyl)-4-(3-methylpiperidin-1-yl)pyrrole-2,5-dione
CID 110564828
3-(3,4-dimethoxyphenyl)-1-(3,4-dimethylphenyl)-4-(3-methylpiperidin-1-yl)pyrrole-2,5-dione
CID 110564777
1-cycloheptyl-3-(3,4-dimethoxyphenyl)-4-hydroxypyrrole-2,5-dione
CID 110581459
1-cycloheptyl-3-(3,5-dimethylpiperidin-1-yl)-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110572638
1-cycloheptyl-3-(3,4-dimethylphenyl)-4-piperidin-1-ylpyrrole-2,5-dione
CID 110549080
1-cyclohexyl-3-(4-methoxyphenyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione
CID 110556472
1-(2,4-dimethoxyphenyl)-3-(4-methylphenyl)-4-(3-methylpiperidin-1-yl)pyrrole-2,5-dione
CID 110574086
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-methylpiperidin-1-yl)-4-phenylpyrrole-2,5-dione
CID 110558876

Frequently Asked Questions

What is the IUPAC name of 1-cycloheptyl-3-(3,4-dimethoxyphenyl)-4-(3-methylpiperidin-1-yl)pyrrole-2,5-dione?
The IUPAC name of 1-cycloheptyl-3-(3,4-dimethoxyphenyl)-4-(3-methylpiperidin-1-yl)pyrrole-2,5-dione (CID 110564302) is 1-cycloheptyl-3-(3,4-dimethoxyphenyl)-4-(3-methylpiperidin-1-yl)pyrrole-2,5-dione.
What is the SMILES notation for 1-cycloheptyl-3-(3,4-dimethoxyphenyl)-4-(3-methylpiperidin-1-yl)pyrrole-2,5-dione?
The canonical SMILES for 1-cycloheptyl-3-(3,4-dimethoxyphenyl)-4-(3-methylpiperidin-1-yl)pyrrole-2,5-dione is COc1ccc(C2=C(N3CCCC(C)C3)C(=O)N(C3CCCCCC3)C2=O)cc1OC.
What is the InChIKey of 1-cycloheptyl-3-(3,4-dimethoxyphenyl)-4-(3-methylpiperidin-1-yl)pyrrole-2,5-dione?
The InChIKey is OPOWKLGYZNTKGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N2O4/c1-17-9-8-14-26(16-17)23-22(18-12-13-20(30-2)21(15-18)31-3)24(28)27(25(23)29)19-10-6-4-5-7-11-19/h12-13,15,17,19H,4-11,14,16H2,1-3H3.
What are the key properties of 1-cycloheptyl-3-(3,4-dimethoxyphenyl)-4-(3-methylpiperidin-1-yl)pyrrole-2,5-dione?
1-cycloheptyl-3-(3,4-dimethoxyphenyl)-4-(3-methylpiperidin-1-yl)pyrrole-2,5-dione has a molecular weight of 426.56 g/mol, XLogP of 4.24, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cycloheptyl-3-(3,4-dimethoxyphenyl)-4-(3-methylpiperidin-1-yl)pyrrole-2,5-dione is sourced from PubChem (CID 110564302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).