3-(4-chlorophenyl)-4-(4-phenylpiperazin-1-yl)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione

C26H23ClN4O2 — CID 110569430

IUPAC3-(4-chlorophenyl)-4-(4-phenylpiperazin-1-yl)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione
SMILESO=C1C(c2ccc(Cl)cc2)=C(N2CCN(c3ccccc3)CC2)C(=O)N1Cc1cccnc1
InChIInChI=1S/C26H23ClN4O2/c27-21-10-8-20(9-11-21)23-24(26(33)31(25(23)32)18-19-5-4-12-28-17-19)30-15-13-29(14-16-30)22-6-2-1-3-7-22/h1-12,17H,13-16,18H2
InChIKeyHXEKQWIXMFBGHA-UHFFFAOYSA-N
MW458.95 g/mol
LogP3.84
Rot. Bonds5

About 3-(4-chlorophenyl)-4-(4-phenylpiperazin-1-yl)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione

3-(4-chlorophenyl)-4-(4-phenylpiperazin-1-yl)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione (PubChem CID 110569430) has the molecular formula C26H23ClN4O2 and a molecular weight of 458.95 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-4-(4-phenylpiperazin-1-yl)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(4-chlorophenyl)-4-(4-phenylpiperazin-1-yl)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione
PubChem CID110569430
Molecular FormulaC26H23ClN4O2
Molecular Weight458.95 g/mol
Exact Mass458.15
IUPAC Name3-(4-chlorophenyl)-4-(4-phenylpiperazin-1-yl)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione
SMILESO=C1C(c2ccc(Cl)cc2)=C(N2CCN(c3ccccc3)CC2)C(=O)N1Cc1cccnc1
InChIInChI=1S/C26H23ClN4O2/c27-21-10-8-20(9-11-21)23-24(26(33)31(25(23)32)18-19-5-4-12-28-17-19)30-15-13-29(14-16-30)22-6-2-1-3-7-22/h1-12,17H,13-16,18H2
InChIKeyHXEKQWIXMFBGHA-UHFFFAOYSA-N
XLogP3.84
TPSA56.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.95
LogP ≤ 53.84
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

3-(4-chlorophenyl)-4-(4-ethylpiperazin-1-yl)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione
CID 110569428
3-phenyl-4-(4-phenylpiperazin-1-yl)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione
CID 110559226
3-(4-fluorophenyl)-4-piperidin-1-yl-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione
CID 110543524
3-(4-methoxyphenyl)-1-(pyridin-3-ylmethyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione
CID 110556096
3-(4-chlorophenyl)sulfanyl-4-phenyl-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione
CID 110559208
3-(4-chlorophenyl)-4-(4-ethylpiperazin-1-yl)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione
CID 110569459
3-(3,4-dimethylphenyl)-1-(pyridin-3-ylmethyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione
CID 110548673
3-phenyl-1-(pyridin-4-ylmethyl)-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrole-2,5-dione
CID 110559229
1-benzyl-3-(4-ethylpiperazin-1-yl)-4-phenylpyrrole-2,5-dione
CID 110559262
1-benzyl-3-(4-chlorophenyl)-4-(3-methylpiperidin-1-yl)pyrrole-2,5-dione
CID 110569484
3-(4-chlorophenyl)-4-[2-hydroxyethyl(methyl)amino]-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione
CID 110569436
1-benzyl-3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-phenylpyrrole-2,5-dione
CID 110559270

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-4-(4-phenylpiperazin-1-yl)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione?
The IUPAC name of 3-(4-chlorophenyl)-4-(4-phenylpiperazin-1-yl)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione (CID 110569430) is 3-(4-chlorophenyl)-4-(4-phenylpiperazin-1-yl)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(4-chlorophenyl)-4-(4-phenylpiperazin-1-yl)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(4-chlorophenyl)-4-(4-phenylpiperazin-1-yl)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione is O=C1C(c2ccc(Cl)cc2)=C(N2CCN(c3ccccc3)CC2)C(=O)N1Cc1cccnc1.
What is the InChIKey of 3-(4-chlorophenyl)-4-(4-phenylpiperazin-1-yl)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione?
The InChIKey is HXEKQWIXMFBGHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClN4O2/c27-21-10-8-20(9-11-21)23-24(26(33)31(25(23)32)18-19-5-4-12-28-17-19)30-15-13-29(14-16-30)22-6-2-1-3-7-22/h1-12,17H,13-16,18H2.
What are the key properties of 3-(4-chlorophenyl)-4-(4-phenylpiperazin-1-yl)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione?
3-(4-chlorophenyl)-4-(4-phenylpiperazin-1-yl)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione has a molecular weight of 458.95 g/mol, XLogP of 3.84, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-4-(4-phenylpiperazin-1-yl)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione is sourced from PubChem (CID 110569430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).