3-[3-(hydroxymethyl)piperidin-1-yl]-4-(2-methoxyphenyl)-1-naphthalen-1-ylpyrrole-2,5-dione

C27H26N2O4 — CID 110567350

IUPAC3-[3-(hydroxymethyl)piperidin-1-yl]-4-(2-methoxyphenyl)-1-naphthalen-1-ylpyrrole-2,5-dione
SMILESCOc1ccccc1C1=C(N2CCCC(CO)C2)C(=O)N(c2cccc3ccccc23)C1=O
InChIInChI=1S/C27H26N2O4/c1-33-23-14-5-4-12-21(23)24-25(28-15-7-8-18(16-28)17-30)27(32)29(26(24)31)22-13-6-10-19-9-2-3-11-20(19)22/h2-6,9-14,18,30H,7-8,15-17H2,1H3
InChIKeyQVZFPYARAZJXMU-UHFFFAOYSA-N
MW442.52 g/mol
LogP3.84
Rot. Bonds5

About 3-[3-(hydroxymethyl)piperidin-1-yl]-4-(2-methoxyphenyl)-1-naphthalen-1-ylpyrrole-2,5-dione

3-[3-(hydroxymethyl)piperidin-1-yl]-4-(2-methoxyphenyl)-1-naphthalen-1-ylpyrrole-2,5-dione (PubChem CID 110567350) has the molecular formula C27H26N2O4 and a molecular weight of 442.52 g/mol. Its IUPAC name is 3-[3-(hydroxymethyl)piperidin-1-yl]-4-(2-methoxyphenyl)-1-naphthalen-1-ylpyrrole-2,5-dione.

Molecular Properties

Compound Name3-[3-(hydroxymethyl)piperidin-1-yl]-4-(2-methoxyphenyl)-1-naphthalen-1-ylpyrrole-2,5-dione
PubChem CID110567350
Molecular FormulaC27H26N2O4
Molecular Weight442.52 g/mol
Exact Mass442.19
IUPAC Name3-[3-(hydroxymethyl)piperidin-1-yl]-4-(2-methoxyphenyl)-1-naphthalen-1-ylpyrrole-2,5-dione
SMILESCOc1ccccc1C1=C(N2CCCC(CO)C2)C(=O)N(c2cccc3ccccc23)C1=O
InChIInChI=1S/C27H26N2O4/c1-33-23-14-5-4-12-21(23)24-25(28-15-7-8-18(16-28)17-30)27(32)29(26(24)31)22-13-6-10-19-9-2-3-11-20(19)22/h2-6,9-14,18,30H,7-8,15-17H2,1H3
InChIKeyQVZFPYARAZJXMU-UHFFFAOYSA-N
XLogP3.84
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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
1-(4-chloro-2-methylphenyl)-3-[3-(hydroxymethyl)piperidin-1-yl]-4-(2-methoxyphenyl)pyrrole-2,5-dione
CID 110567542
4-[3-[3-(hydroxymethyl)piperidin-1-yl]-4-(2-methoxyphenyl)-2,5-dioxopyrrol-1-yl]benzonitrile
CID 110567656
1-cycloheptyl-3-[3-(hydroxymethyl)piperidin-1-yl]-4-(2-methoxyphenyl)pyrrole-2,5-dione
CID 110566084
3-(3,4-dimethoxyphenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]-1-(2-methylphenyl)pyrrole-2,5-dione
CID 110565089
3-[4-(2-hydroxyethyl)piperazin-1-yl]-1,4-bis(2-methoxyphenyl)pyrrole-2,5-dione
CID 110567460
3-[3-(hydroxymethyl)piperidin-1-yl]-4-(4-methoxyphenyl)-1-phenylpyrrole-2,5-dione
CID 110557578
1-(2-fluorophenyl)-3-(2-methoxyphenyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione
CID 110566805
3-(2-methoxyphenyl)-1-(2-methylphenyl)-4-piperidin-1-ylpyrrole-2,5-dione
CID 110567665
1-(3-chloro-2-methylphenyl)-3-(2-methoxyphenyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione
CID 110566706
3-(4-methylphenyl)-4-(3-methylpiperidin-1-yl)-1-naphthalen-1-ylpyrrole-2,5-dione
CID 110574191

Frequently Asked Questions

What is the IUPAC name of 3-[3-(hydroxymethyl)piperidin-1-yl]-4-(2-methoxyphenyl)-1-naphthalen-1-ylpyrrole-2,5-dione?
The IUPAC name of 3-[3-(hydroxymethyl)piperidin-1-yl]-4-(2-methoxyphenyl)-1-naphthalen-1-ylpyrrole-2,5-dione (CID 110567350) is 3-[3-(hydroxymethyl)piperidin-1-yl]-4-(2-methoxyphenyl)-1-naphthalen-1-ylpyrrole-2,5-dione.
What is the SMILES notation for 3-[3-(hydroxymethyl)piperidin-1-yl]-4-(2-methoxyphenyl)-1-naphthalen-1-ylpyrrole-2,5-dione?
The canonical SMILES for 3-[3-(hydroxymethyl)piperidin-1-yl]-4-(2-methoxyphenyl)-1-naphthalen-1-ylpyrrole-2,5-dione is COc1ccccc1C1=C(N2CCCC(CO)C2)C(=O)N(c2cccc3ccccc23)C1=O.
What is the InChIKey of 3-[3-(hydroxymethyl)piperidin-1-yl]-4-(2-methoxyphenyl)-1-naphthalen-1-ylpyrrole-2,5-dione?
The InChIKey is QVZFPYARAZJXMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O4/c1-33-23-14-5-4-12-21(23)24-25(28-15-7-8-18(16-28)17-30)27(32)29(26(24)31)22-13-6-10-19-9-2-3-11-20(19)22/h2-6,9-14,18,30H,7-8,15-17H2,1H3.
What are the key properties of 3-[3-(hydroxymethyl)piperidin-1-yl]-4-(2-methoxyphenyl)-1-naphthalen-1-ylpyrrole-2,5-dione?
3-[3-(hydroxymethyl)piperidin-1-yl]-4-(2-methoxyphenyl)-1-naphthalen-1-ylpyrrole-2,5-dione has a molecular weight of 442.52 g/mol, XLogP of 3.84, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(hydroxymethyl)piperidin-1-yl]-4-(2-methoxyphenyl)-1-naphthalen-1-ylpyrrole-2,5-dione is sourced from PubChem (CID 110567350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).