1-(1-benzylpiperidin-4-yl)-3-(4-methylpiperazin-1-yl)-4-phenylpyrrole-2,5-dione

C27H32N4O2 — CID 110558575

IUPAC1-(1-benzylpiperidin-4-yl)-3-(4-methylpiperazin-1-yl)-4-phenylpyrrole-2,5-dione
SMILESCN1CCN(C2=C(c3ccccc3)C(=O)N(C3CCN(Cc4ccccc4)CC3)C2=O)CC1
InChIInChI=1S/C27H32N4O2/c1-28-16-18-30(19-17-28)25-24(22-10-6-3-7-11-22)26(32)31(27(25)33)23-12-14-29(15-13-23)20-21-8-4-2-5-9-21/h2-11,23H,12-20H2,1H3
InChIKeyRLYLGTJQXZAXAV-UHFFFAOYSA-N
MW444.58 g/mol
LogP2.68
Rot. Bonds5

About 1-(1-benzylpiperidin-4-yl)-3-(4-methylpiperazin-1-yl)-4-phenylpyrrole-2,5-dione

1-(1-benzylpiperidin-4-yl)-3-(4-methylpiperazin-1-yl)-4-phenylpyrrole-2,5-dione (PubChem CID 110558575) has the molecular formula C27H32N4O2 and a molecular weight of 444.58 g/mol. Its IUPAC name is 1-(1-benzylpiperidin-4-yl)-3-(4-methylpiperazin-1-yl)-4-phenylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-(1-benzylpiperidin-4-yl)-3-(4-methylpiperazin-1-yl)-4-phenylpyrrole-2,5-dione
PubChem CID110558575
Molecular FormulaC27H32N4O2
Molecular Weight444.58 g/mol
Exact Mass444.25
IUPAC Name1-(1-benzylpiperidin-4-yl)-3-(4-methylpiperazin-1-yl)-4-phenylpyrrole-2,5-dione
SMILESCN1CCN(C2=C(c3ccccc3)C(=O)N(C3CCN(Cc4ccccc4)CC3)C2=O)CC1
InChIInChI=1S/C27H32N4O2/c1-28-16-18-30(19-17-28)25-24(22-10-6-3-7-11-22)26(32)31(27(25)33)23-12-14-29(15-13-23)20-21-8-4-2-5-9-21/h2-11,23H,12-20H2,1H3
InChIKeyRLYLGTJQXZAXAV-UHFFFAOYSA-N
XLogP2.68
TPSA47.10 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.58
LogP ≤ 52.68
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

1-cyclododecyl-3-(4-methylpiperazin-1-yl)-4-phenylpyrrole-2,5-dione
CID 110559713
3-(4-benzylpiperazin-1-yl)-1-cyclohexyl-4-(2,4-dimethylphenyl)pyrrole-2,5-dione
CID 110578689
3-(4-benzylpiperidin-1-yl)-1-cyclohexyl-4-phenylpyrrole-2,5-dione
CID 110559596
1-cycloheptyl-3-(4-fluorophenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
CID 110543967
1-benzyl-3-(4-ethylpiperazin-1-yl)-4-phenylpyrrole-2,5-dione
CID 110559262
1-cycloheptyl-3-(4-methylpiperazin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110541523
3-[(1-benzylpiperidin-4-yl)amino]-4-(4-methylpiperazin-1-yl)cyclobut-3-ene-1,2-dione
CID 51052742
1-cyclooctyl-3-(3,4-dimethylphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
CID 110549121
1-cyclohexyl-3-phenyl-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrole-2,5-dione
CID 110559607
1-benzyl-3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-phenylpyrrole-2,5-dione
CID 110559270
3-(4-benzylpiperazin-1-yl)-4-(4-chlorophenyl)-1-propan-2-ylpyrrole-2,5-dione
CID 110570303
3-(4-chlorophenyl)-1-cycloheptyl-4-(4-ethylpiperazin-1-yl)pyrrole-2,5-dione
CID 110569820

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzylpiperidin-4-yl)-3-(4-methylpiperazin-1-yl)-4-phenylpyrrole-2,5-dione?
The IUPAC name of 1-(1-benzylpiperidin-4-yl)-3-(4-methylpiperazin-1-yl)-4-phenylpyrrole-2,5-dione (CID 110558575) is 1-(1-benzylpiperidin-4-yl)-3-(4-methylpiperazin-1-yl)-4-phenylpyrrole-2,5-dione.
What is the SMILES notation for 1-(1-benzylpiperidin-4-yl)-3-(4-methylpiperazin-1-yl)-4-phenylpyrrole-2,5-dione?
The canonical SMILES for 1-(1-benzylpiperidin-4-yl)-3-(4-methylpiperazin-1-yl)-4-phenylpyrrole-2,5-dione is CN1CCN(C2=C(c3ccccc3)C(=O)N(C3CCN(Cc4ccccc4)CC3)C2=O)CC1.
What is the InChIKey of 1-(1-benzylpiperidin-4-yl)-3-(4-methylpiperazin-1-yl)-4-phenylpyrrole-2,5-dione?
The InChIKey is RLYLGTJQXZAXAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O2/c1-28-16-18-30(19-17-28)25-24(22-10-6-3-7-11-22)26(32)31(27(25)33)23-12-14-29(15-13-23)20-21-8-4-2-5-9-21/h2-11,23H,12-20H2,1H3.
What are the key properties of 1-(1-benzylpiperidin-4-yl)-3-(4-methylpiperazin-1-yl)-4-phenylpyrrole-2,5-dione?
1-(1-benzylpiperidin-4-yl)-3-(4-methylpiperazin-1-yl)-4-phenylpyrrole-2,5-dione has a molecular weight of 444.58 g/mol, XLogP of 2.68, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzylpiperidin-4-yl)-3-(4-methylpiperazin-1-yl)-4-phenylpyrrole-2,5-dione is sourced from PubChem (CID 110558575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).