3-[3-(hydroxymethyl)piperidin-1-yl]-4-(4-methoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione

C23H25N3O4 — CID 110556149

IUPAC3-[3-(hydroxymethyl)piperidin-1-yl]-4-(4-methoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione
SMILESCOc1ccc(C2=C(N3CCCC(CO)C3)C(=O)N(Cc3ccncc3)C2=O)cc1
InChIInChI=1S/C23H25N3O4/c1-30-19-6-4-18(5-7-19)20-21(25-12-2-3-17(13-25)15-27)23(29)26(22(20)28)14-16-8-10-24-11-9-16/h4-11,17,27H,2-3,12-15H2,1H3
InChIKeyZJNWLJNLYAPNJC-UHFFFAOYSA-N
MW407.47 g/mol
LogP2.07
Rot. Bonds6

About 3-[3-(hydroxymethyl)piperidin-1-yl]-4-(4-methoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione

3-[3-(hydroxymethyl)piperidin-1-yl]-4-(4-methoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione (PubChem CID 110556149) has the molecular formula C23H25N3O4 and a molecular weight of 407.47 g/mol. Its IUPAC name is 3-[3-(hydroxymethyl)piperidin-1-yl]-4-(4-methoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-[3-(hydroxymethyl)piperidin-1-yl]-4-(4-methoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione
PubChem CID110556149
Molecular FormulaC23H25N3O4
Molecular Weight407.47 g/mol
Exact Mass407.18
IUPAC Name3-[3-(hydroxymethyl)piperidin-1-yl]-4-(4-methoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione
SMILESCOc1ccc(C2=C(N3CCCC(CO)C3)C(=O)N(Cc3ccncc3)C2=O)cc1
InChIInChI=1S/C23H25N3O4/c1-30-19-6-4-18(5-7-19)20-21(25-12-2-3-17(13-25)15-27)23(29)26(22(20)28)14-16-8-10-24-11-9-16/h4-11,17,27H,2-3,12-15H2,1H3
InChIKeyZJNWLJNLYAPNJC-UHFFFAOYSA-N
XLogP2.07
TPSA82.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 52.07
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

1-[(4-fluorophenyl)methyl]-3-[3-(hydroxymethyl)piperidin-1-yl]-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110556647
3-[3-(hydroxymethyl)piperidin-1-yl]-4-(4-methoxyphenyl)-1-propylpyrrole-2,5-dione
CID 110556296
3-[3-(hydroxymethyl)piperidin-1-yl]-1-[(4-methylphenyl)methyl]-4-phenylpyrrole-2,5-dione
CID 110559018
3-[3-(hydroxymethyl)piperidin-1-yl]-1-[2-(4-methoxyphenyl)ethyl]-4-phenylpyrrole-2,5-dione
CID 110558865
3-[3-(hydroxymethyl)piperidin-1-yl]-4-(4-methoxyphenyl)-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione
CID 110556618
1-(4-chlorophenyl)-3-[3-(hydroxymethyl)piperidin-1-yl]-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110557607
3-(4-fluorophenyl)-1-[(4-methoxyphenyl)methyl]-4-(3-methylpiperidin-1-yl)pyrrole-2,5-dione
CID 110543269
3-[3-(hydroxymethyl)piperidin-1-yl]-4-(4-methoxyphenyl)-1-phenylpyrrole-2,5-dione
CID 110557578
3-(3,4-dimethylphenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione
CID 110548693
1-ethyl-3-[3-(hydroxymethyl)piperidin-1-yl]-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110572452
3-(4-methoxyphenyl)-1-(pyridin-3-ylmethyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione
CID 110556096
1-(3,4-dimethoxyphenyl)-3-[3-(hydroxymethyl)piperidin-1-yl]-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110557828

Frequently Asked Questions

What is the IUPAC name of 3-[3-(hydroxymethyl)piperidin-1-yl]-4-(4-methoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione?
The IUPAC name of 3-[3-(hydroxymethyl)piperidin-1-yl]-4-(4-methoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione (CID 110556149) is 3-[3-(hydroxymethyl)piperidin-1-yl]-4-(4-methoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-[3-(hydroxymethyl)piperidin-1-yl]-4-(4-methoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione?
The canonical SMILES for 3-[3-(hydroxymethyl)piperidin-1-yl]-4-(4-methoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione is COc1ccc(C2=C(N3CCCC(CO)C3)C(=O)N(Cc3ccncc3)C2=O)cc1.
What is the InChIKey of 3-[3-(hydroxymethyl)piperidin-1-yl]-4-(4-methoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione?
The InChIKey is ZJNWLJNLYAPNJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O4/c1-30-19-6-4-18(5-7-19)20-21(25-12-2-3-17(13-25)15-27)23(29)26(22(20)28)14-16-8-10-24-11-9-16/h4-11,17,27H,2-3,12-15H2,1H3.
What are the key properties of 3-[3-(hydroxymethyl)piperidin-1-yl]-4-(4-methoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione?
3-[3-(hydroxymethyl)piperidin-1-yl]-4-(4-methoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione has a molecular weight of 407.47 g/mol, XLogP of 2.07, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(hydroxymethyl)piperidin-1-yl]-4-(4-methoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione is sourced from PubChem (CID 110556149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).