3-phenyl-1-(pyridin-4-ylmethyl)-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrole-2,5-dione

C25H23N5O2 — CID 110559229

IUPAC3-phenyl-1-(pyridin-4-ylmethyl)-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrole-2,5-dione
SMILESO=C1C(c2ccccc2)=C(N2CCN(c3ccccn3)CC2)C(=O)N1Cc1ccncc1
InChIInChI=1S/C25H23N5O2/c31-24-22(20-6-2-1-3-7-20)23(25(32)30(24)18-19-9-12-26-13-10-19)29-16-14-28(15-17-29)21-8-4-5-11-27-21/h1-13H,14-18H2
InChIKeySBTLIYFWVJQQPP-UHFFFAOYSA-N
MW425.49 g/mol
LogP2.58
Rot. Bonds5

About 3-phenyl-1-(pyridin-4-ylmethyl)-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrole-2,5-dione

3-phenyl-1-(pyridin-4-ylmethyl)-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrole-2,5-dione (PubChem CID 110559229) has the molecular formula C25H23N5O2 and a molecular weight of 425.49 g/mol. Its IUPAC name is 3-phenyl-1-(pyridin-4-ylmethyl)-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-phenyl-1-(pyridin-4-ylmethyl)-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrole-2,5-dione
PubChem CID110559229
Molecular FormulaC25H23N5O2
Molecular Weight425.49 g/mol
Exact Mass425.19
IUPAC Name3-phenyl-1-(pyridin-4-ylmethyl)-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrole-2,5-dione
SMILESO=C1C(c2ccccc2)=C(N2CCN(c3ccccn3)CC2)C(=O)N1Cc1ccncc1
InChIInChI=1S/C25H23N5O2/c31-24-22(20-6-2-1-3-7-20)23(25(32)30(24)18-19-9-12-26-13-10-19)29-16-14-28(15-17-29)21-8-4-5-11-27-21/h1-13H,14-18H2
InChIKeySBTLIYFWVJQQPP-UHFFFAOYSA-N
XLogP2.58
TPSA69.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-phenyl-4-(4-phenylpiperazin-1-yl)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione
CID 110559226
1-(pyridin-4-ylmethyl)-3-(4-pyridin-2-ylpiperazin-1-yl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110552768
3-phenyl-1-(2-propan-2-yloxyethyl)-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrole-2,5-dione
CID 110559568
1-benzyl-3-(2-methoxyphenyl)-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrole-2,5-dione
CID 110565731
1-benzyl-3-(4-ethylpiperazin-1-yl)-4-phenylpyrrole-2,5-dione
CID 110559262
3-(4-chlorophenyl)-4-(4-ethylpiperazin-1-yl)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione
CID 110569459
3-(4-benzylpiperidin-1-yl)-4-(4-fluorophenyl)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione
CID 110543564
3-morpholin-4-yl-4-phenyl-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione
CID 110559143
1-ethyl-3-(4-methoxyphenyl)-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrole-2,5-dione
CID 110556321
1-benzyl-3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-phenylpyrrole-2,5-dione
CID 110559270
3-(4-ethoxyphenyl)-1-propyl-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrole-2,5-dione
CID 110546585
3-(4-methylpiperazin-1-yl)-4-(4-propoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione
CID 110576552

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-1-(pyridin-4-ylmethyl)-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrole-2,5-dione?
The IUPAC name of 3-phenyl-1-(pyridin-4-ylmethyl)-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrole-2,5-dione (CID 110559229) is 3-phenyl-1-(pyridin-4-ylmethyl)-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrole-2,5-dione.
What is the SMILES notation for 3-phenyl-1-(pyridin-4-ylmethyl)-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrole-2,5-dione?
The canonical SMILES for 3-phenyl-1-(pyridin-4-ylmethyl)-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrole-2,5-dione is O=C1C(c2ccccc2)=C(N2CCN(c3ccccn3)CC2)C(=O)N1Cc1ccncc1.
What is the InChIKey of 3-phenyl-1-(pyridin-4-ylmethyl)-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrole-2,5-dione?
The InChIKey is SBTLIYFWVJQQPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5O2/c31-24-22(20-6-2-1-3-7-20)23(25(32)30(24)18-19-9-12-26-13-10-19)29-16-14-28(15-17-29)21-8-4-5-11-27-21/h1-13H,14-18H2.
What are the key properties of 3-phenyl-1-(pyridin-4-ylmethyl)-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrole-2,5-dione?
3-phenyl-1-(pyridin-4-ylmethyl)-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrole-2,5-dione has a molecular weight of 425.49 g/mol, XLogP of 2.58, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-1-(pyridin-4-ylmethyl)-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrole-2,5-dione is sourced from PubChem (CID 110559229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).