1-(4-tert-butylphenyl)-3-(2-methoxyphenyl)-4-(3-methylpiperidin-1-yl)pyrrole-2,5-dione

C27H32N2O3 — CID 110567210

IUPAC1-(4-tert-butylphenyl)-3-(2-methoxyphenyl)-4-(3-methylpiperidin-1-yl)pyrrole-2,5-dione
SMILESCOc1ccccc1C1=C(N2CCCC(C)C2)C(=O)N(c2ccc(C(C)(C)C)cc2)C1=O
InChIInChI=1S/C27H32N2O3/c1-18-9-8-16-28(17-18)24-23(21-10-6-7-11-22(21)32-5)25(30)29(26(24)31)20-14-12-19(13-15-20)27(2,3)4/h6-7,10-15,18H,8-9,16-17H2,1-5H3
InChIKeyLTSGZSIRHMYAFU-UHFFFAOYSA-N
MW432.56 g/mol
LogP5.01
Rot. Bonds4

About 1-(4-tert-butylphenyl)-3-(2-methoxyphenyl)-4-(3-methylpiperidin-1-yl)pyrrole-2,5-dione

1-(4-tert-butylphenyl)-3-(2-methoxyphenyl)-4-(3-methylpiperidin-1-yl)pyrrole-2,5-dione (PubChem CID 110567210) has the molecular formula C27H32N2O3 and a molecular weight of 432.56 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)-3-(2-methoxyphenyl)-4-(3-methylpiperidin-1-yl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)-3-(2-methoxyphenyl)-4-(3-methylpiperidin-1-yl)pyrrole-2,5-dione
PubChem CID110567210
Molecular FormulaC27H32N2O3
Molecular Weight432.56 g/mol
Exact Mass432.24
IUPAC Name1-(4-tert-butylphenyl)-3-(2-methoxyphenyl)-4-(3-methylpiperidin-1-yl)pyrrole-2,5-dione
SMILESCOc1ccccc1C1=C(N2CCCC(C)C2)C(=O)N(c2ccc(C(C)(C)C)cc2)C1=O
InChIInChI=1S/C27H32N2O3/c1-18-9-8-16-28(17-18)24-23(21-10-6-7-11-22(21)32-5)25(30)29(26(24)31)20-14-12-19(13-15-20)27(2,3)4/h6-7,10-15,18H,8-9,16-17H2,1-5H3
InChIKeyLTSGZSIRHMYAFU-UHFFFAOYSA-N
XLogP5.01
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.56
LogP ≤ 55.01
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-(4-chlorophenyl)-3-(2-methoxyphenyl)-4-(3-methylpiperidin-1-yl)pyrrole-2,5-dione
CID 110567152
1-(3,4-dichlorophenyl)-3-(2-methoxyphenyl)-4-(3-methylpiperidin-1-yl)pyrrole-2,5-dione
CID 110567081
1-(4-butylphenyl)-3-(2-methoxyphenyl)-4-(3-methylpiperidin-1-yl)pyrrole-2,5-dione
CID 110567000
1-(3-chloro-4-methylphenyl)-3-(2-methoxyphenyl)-4-(3-methylpiperidin-1-yl)pyrrole-2,5-dione
CID 110567499
3-[3-(hydroxymethyl)piperidin-1-yl]-4-(2-methoxyphenyl)-1-(4-methylphenyl)pyrrole-2,5-dione
CID 110567441
3-(2-methoxyphenyl)-1-(4-methoxyphenyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione
CID 110566864
1-(3,4-dimethoxyphenyl)-3-(3,5-dimethylpiperidin-1-yl)-4-(2-methoxyphenyl)pyrrole-2,5-dione
CID 110567380
3-(2-methoxyphenyl)-4-(3-methylpiperidin-1-yl)-1-pentylpyrrole-2,5-dione
CID 110565755
4-[3-[3-(hydroxymethyl)piperidin-1-yl]-4-(2-methoxyphenyl)-2,5-dioxopyrrol-1-yl]benzonitrile
CID 110567656
1-(3,5-dimethoxyphenyl)-3-[3-(hydroxymethyl)piperidin-1-yl]-4-(2-methoxyphenyl)pyrrole-2,5-dione
CID 110565210
1-(3-chloro-4-methoxyphenyl)-3-(3-methylpiperidin-1-yl)-4-phenylpyrrole-2,5-dione
CID 110560573
3-(2-methoxyphenyl)-4-(4-methylpiperidin-1-yl)-1-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
CID 110567304

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)-3-(2-methoxyphenyl)-4-(3-methylpiperidin-1-yl)pyrrole-2,5-dione?
The IUPAC name of 1-(4-tert-butylphenyl)-3-(2-methoxyphenyl)-4-(3-methylpiperidin-1-yl)pyrrole-2,5-dione (CID 110567210) is 1-(4-tert-butylphenyl)-3-(2-methoxyphenyl)-4-(3-methylpiperidin-1-yl)pyrrole-2,5-dione.
What is the SMILES notation for 1-(4-tert-butylphenyl)-3-(2-methoxyphenyl)-4-(3-methylpiperidin-1-yl)pyrrole-2,5-dione?
The canonical SMILES for 1-(4-tert-butylphenyl)-3-(2-methoxyphenyl)-4-(3-methylpiperidin-1-yl)pyrrole-2,5-dione is COc1ccccc1C1=C(N2CCCC(C)C2)C(=O)N(c2ccc(C(C)(C)C)cc2)C1=O.
What is the InChIKey of 1-(4-tert-butylphenyl)-3-(2-methoxyphenyl)-4-(3-methylpiperidin-1-yl)pyrrole-2,5-dione?
The InChIKey is LTSGZSIRHMYAFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O3/c1-18-9-8-16-28(17-18)24-23(21-10-6-7-11-22(21)32-5)25(30)29(26(24)31)20-14-12-19(13-15-20)27(2,3)4/h6-7,10-15,18H,8-9,16-17H2,1-5H3.
What are the key properties of 1-(4-tert-butylphenyl)-3-(2-methoxyphenyl)-4-(3-methylpiperidin-1-yl)pyrrole-2,5-dione?
1-(4-tert-butylphenyl)-3-(2-methoxyphenyl)-4-(3-methylpiperidin-1-yl)pyrrole-2,5-dione has a molecular weight of 432.56 g/mol, XLogP of 5.01, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenyl)-3-(2-methoxyphenyl)-4-(3-methylpiperidin-1-yl)pyrrole-2,5-dione is sourced from PubChem (CID 110567210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).