4-[3-[3-(hydroxymethyl)piperidin-1-yl]-4-(2-methoxyphenyl)-2,5-dioxopyrrol-1-yl]benzonitrile

C24H23N3O4 — CID 110567656

IUPAC4-[3-[3-(hydroxymethyl)piperidin-1-yl]-4-(2-methoxyphenyl)-2,5-dioxopyrrol-1-yl]benzonitrile
SMILESCOc1ccccc1C1=C(N2CCCC(CO)C2)C(=O)N(c2ccc(C#N)cc2)C1=O
InChIInChI=1S/C24H23N3O4/c1-31-20-7-3-2-6-19(20)21-22(26-12-4-5-17(14-26)15-28)24(30)27(23(21)29)18-10-8-16(13-25)9-11-18/h2-3,6-11,17,28H,4-5,12,14-15H2,1H3
InChIKeyRZAVEODRFOWXKN-UHFFFAOYSA-N
MW417.47 g/mol
LogP2.56
Rot. Bonds5

About 4-[3-[3-(hydroxymethyl)piperidin-1-yl]-4-(2-methoxyphenyl)-2,5-dioxopyrrol-1-yl]benzonitrile

4-[3-[3-(hydroxymethyl)piperidin-1-yl]-4-(2-methoxyphenyl)-2,5-dioxopyrrol-1-yl]benzonitrile (PubChem CID 110567656) has the molecular formula C24H23N3O4 and a molecular weight of 417.47 g/mol. Its IUPAC name is 4-[3-[3-(hydroxymethyl)piperidin-1-yl]-4-(2-methoxyphenyl)-2,5-dioxopyrrol-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[3-[3-(hydroxymethyl)piperidin-1-yl]-4-(2-methoxyphenyl)-2,5-dioxopyrrol-1-yl]benzonitrile
PubChem CID110567656
Molecular FormulaC24H23N3O4
Molecular Weight417.47 g/mol
Exact Mass417.17
IUPAC Name4-[3-[3-(hydroxymethyl)piperidin-1-yl]-4-(2-methoxyphenyl)-2,5-dioxopyrrol-1-yl]benzonitrile
SMILESCOc1ccccc1C1=C(N2CCCC(CO)C2)C(=O)N(c2ccc(C#N)cc2)C1=O
InChIInChI=1S/C24H23N3O4/c1-31-20-7-3-2-6-19(20)21-22(26-12-4-5-17(14-26)15-28)24(30)27(23(21)29)18-10-8-16(13-25)9-11-18/h2-3,6-11,17,28H,4-5,12,14-15H2,1H3
InChIKeyRZAVEODRFOWXKN-UHFFFAOYSA-N
XLogP2.56
TPSA93.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(hydroxymethyl)piperidin-1-yl]-4-(2-methoxyphenyl)-1-(4-methylphenyl)pyrrole-2,5-dione
CID 110567441
1-(3,5-dimethoxyphenyl)-3-[3-(hydroxymethyl)piperidin-1-yl]-4-(2-methoxyphenyl)pyrrole-2,5-dione
CID 110565210
3-[3-(hydroxymethyl)piperidin-1-yl]-4-(2-methoxyphenyl)-1-naphthalen-1-ylpyrrole-2,5-dione
CID 110567350
1-cycloheptyl-3-[3-(hydroxymethyl)piperidin-1-yl]-4-(2-methoxyphenyl)pyrrole-2,5-dione
CID 110566084
1-(4-chloro-2-methylphenyl)-3-[3-(hydroxymethyl)piperidin-1-yl]-4-(2-methoxyphenyl)pyrrole-2,5-dione
CID 110567542
1-(4-chlorophenyl)-3-(2-methoxyphenyl)-4-(3-methylpiperidin-1-yl)pyrrole-2,5-dione
CID 110567152
1-(4-tert-butylphenyl)-3-(2-methoxyphenyl)-4-(3-methylpiperidin-1-yl)pyrrole-2,5-dione
CID 110567210
3-[3-(hydroxymethyl)piperidin-1-yl]-4-(4-methoxyphenyl)-1-phenylpyrrole-2,5-dione
CID 110557578
1-(4-ethoxyphenyl)-3-(2-methoxyphenyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione
CID 110566974
1-(4-butylphenyl)-3-(2-methoxyphenyl)-4-(3-methylpiperidin-1-yl)pyrrole-2,5-dione
CID 110567000
3-(2-methoxyphenyl)-1-(4-methoxyphenyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione
CID 110566864
1-(4-fluorophenyl)-3-[3-(hydroxymethyl)piperidin-1-yl]-4-phenylpyrrole-2,5-dione
CID 110560496

Frequently Asked Questions

What is the IUPAC name of 4-[3-[3-(hydroxymethyl)piperidin-1-yl]-4-(2-methoxyphenyl)-2,5-dioxopyrrol-1-yl]benzonitrile?
The IUPAC name of 4-[3-[3-(hydroxymethyl)piperidin-1-yl]-4-(2-methoxyphenyl)-2,5-dioxopyrrol-1-yl]benzonitrile (CID 110567656) is 4-[3-[3-(hydroxymethyl)piperidin-1-yl]-4-(2-methoxyphenyl)-2,5-dioxopyrrol-1-yl]benzonitrile.
What is the SMILES notation for 4-[3-[3-(hydroxymethyl)piperidin-1-yl]-4-(2-methoxyphenyl)-2,5-dioxopyrrol-1-yl]benzonitrile?
The canonical SMILES for 4-[3-[3-(hydroxymethyl)piperidin-1-yl]-4-(2-methoxyphenyl)-2,5-dioxopyrrol-1-yl]benzonitrile is COc1ccccc1C1=C(N2CCCC(CO)C2)C(=O)N(c2ccc(C#N)cc2)C1=O.
What is the InChIKey of 4-[3-[3-(hydroxymethyl)piperidin-1-yl]-4-(2-methoxyphenyl)-2,5-dioxopyrrol-1-yl]benzonitrile?
The InChIKey is RZAVEODRFOWXKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O4/c1-31-20-7-3-2-6-19(20)21-22(26-12-4-5-17(14-26)15-28)24(30)27(23(21)29)18-10-8-16(13-25)9-11-18/h2-3,6-11,17,28H,4-5,12,14-15H2,1H3.
What are the key properties of 4-[3-[3-(hydroxymethyl)piperidin-1-yl]-4-(2-methoxyphenyl)-2,5-dioxopyrrol-1-yl]benzonitrile?
4-[3-[3-(hydroxymethyl)piperidin-1-yl]-4-(2-methoxyphenyl)-2,5-dioxopyrrol-1-yl]benzonitrile has a molecular weight of 417.47 g/mol, XLogP of 2.56, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[3-(hydroxymethyl)piperidin-1-yl]-4-(2-methoxyphenyl)-2,5-dioxopyrrol-1-yl]benzonitrile is sourced from PubChem (CID 110567656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).