(3S)-1-[4-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-nitrophenyl]-3-phenylpyrrolidine-2,5-dione

C28H28N4O4 — CID 98365151

IUPAC(3S)-1-[4-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-nitrophenyl]-3-phenylpyrrolidine-2,5-dione
SMILESCc1cccc(N2CCN(c3ccc(N4C(=O)C[C@@H](c5ccccc5)C4=O)cc3[N+](=O)[O-])CC2)c1C
InChIInChI=1S/C28H28N4O4/c1-19-7-6-10-24(20(19)2)29-13-15-30(16-14-29)25-12-11-22(17-26(25)32(35)36)31-27(33)18-23(28(31)34)21-8-4-3-5-9-21/h3-12,17,23H,13-16,18H2,1-2H3/t23-/m0/s1
InChIKeyPUTMYIYATBJGKY-QHCPKHFHSA-N
MW484.56 g/mol
LogP4.59
Rot. Bonds5

About (3S)-1-[4-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-nitrophenyl]-3-phenylpyrrolidine-2,5-dione

(3S)-1-[4-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-nitrophenyl]-3-phenylpyrrolidine-2,5-dione (PubChem CID 98365151) has the molecular formula C28H28N4O4 and a molecular weight of 484.56 g/mol. Its IUPAC name is (3S)-1-[4-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-nitrophenyl]-3-phenylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3S)-1-[4-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-nitrophenyl]-3-phenylpyrrolidine-2,5-dione
PubChem CID98365151
Molecular FormulaC28H28N4O4
Molecular Weight484.56 g/mol
Exact Mass484.21
IUPAC Name(3S)-1-[4-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-nitrophenyl]-3-phenylpyrrolidine-2,5-dione
SMILESCc1cccc(N2CCN(c3ccc(N4C(=O)C[C@@H](c5ccccc5)C4=O)cc3[N+](=O)[O-])CC2)c1C
InChIInChI=1S/C28H28N4O4/c1-19-7-6-10-24(20(19)2)29-13-15-30(16-14-29)25-12-11-22(17-26(25)32(35)36)31-27(33)18-23(28(31)34)21-8-4-3-5-9-21/h3-12,17,23H,13-16,18H2,1-2H3/t23-/m0/s1
InChIKeyPUTMYIYATBJGKY-QHCPKHFHSA-N
XLogP4.59
TPSA87.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.56
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(3R)-1-[4-[4-(4-methoxyphenyl)piperazin-1-yl]-3-nitrophenyl]-3-phenylpyrrolidine-2,5-dione
CID 98365193
(3S)-1-[4-[4-(4-methoxyphenyl)piperazin-1-yl]-3-nitrophenyl]-3-phenylpyrrolidine-2,5-dione
CID 92697621
(3aR,5R,7aR)-2-[4-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-nitrophenyl]-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 98612794
(3R)-1-[4-[(3-chlorophenyl)methylamino]-3-nitrophenyl]-3-phenylpyrrolidine-2,5-dione
CID 98365128
(3aS,7aS)-2-[4-[4-(2-fluorophenyl)piperazin-1-yl]-3-nitrophenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 98365141
(3R)-1-[3-nitro-4-(4-phenylmethoxyanilino)phenyl]-3-phenylpyrrolidine-2,5-dione
CID 92697616
1-[4-[4-(4-fluorophenyl)piperazin-1-yl]-3-nitrophenyl]pyrrolidine-2,5-dione
CID 5204139
1-[4-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-3-nitrophenyl]-3-methylpyrrolidine-2,5-dione
CID 4054063
(3aS,7aS)-2-[4-[4-(2-ethoxyphenyl)piperazin-1-yl]-3-nitrophenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 98364858
1-(4-methylphenyl)-3-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]pyrrolidine-2,5-dione
CID 4646106
(3S)-3-(2,3-dihydroindol-1-yl)-1-(4-fluoro-3-nitrophenyl)pyrrolidine-2,5-dione
CID 1422426
2-[4-(4-benzylpiperazin-1-yl)-3-nitrophenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 15998527

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[4-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-nitrophenyl]-3-phenylpyrrolidine-2,5-dione?
The IUPAC name of (3S)-1-[4-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-nitrophenyl]-3-phenylpyrrolidine-2,5-dione (CID 98365151) is (3S)-1-[4-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-nitrophenyl]-3-phenylpyrrolidine-2,5-dione.
What is the SMILES notation for (3S)-1-[4-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-nitrophenyl]-3-phenylpyrrolidine-2,5-dione?
The canonical SMILES for (3S)-1-[4-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-nitrophenyl]-3-phenylpyrrolidine-2,5-dione is Cc1cccc(N2CCN(c3ccc(N4C(=O)C[C@@H](c5ccccc5)C4=O)cc3[N+](=O)[O-])CC2)c1C.
What is the InChIKey of (3S)-1-[4-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-nitrophenyl]-3-phenylpyrrolidine-2,5-dione?
The InChIKey is PUTMYIYATBJGKY-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H28N4O4/c1-19-7-6-10-24(20(19)2)29-13-15-30(16-14-29)25-12-11-22(17-26(25)32(35)36)31-27(33)18-23(28(31)34)21-8-4-3-5-9-21/h3-12,17,23H,13-16,18H2,1-2H3/t23-/m0/s1.
What are the key properties of (3S)-1-[4-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-nitrophenyl]-3-phenylpyrrolidine-2,5-dione?
(3S)-1-[4-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-nitrophenyl]-3-phenylpyrrolidine-2,5-dione has a molecular weight of 484.56 g/mol, XLogP of 4.59, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[4-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-nitrophenyl]-3-phenylpyrrolidine-2,5-dione is sourced from PubChem (CID 98365151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).