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

C27H26N4O5 — CID 98365193

IUPAC(3R)-1-[4-[4-(4-methoxyphenyl)piperazin-1-yl]-3-nitrophenyl]-3-phenylpyrrolidine-2,5-dione
SMILESCOc1ccc(N2CCN(c3ccc(N4C(=O)C[C@H](c5ccccc5)C4=O)cc3[N+](=O)[O-])CC2)cc1
InChIInChI=1S/C27H26N4O5/c1-36-22-10-7-20(8-11-22)28-13-15-29(16-14-28)24-12-9-21(17-25(24)31(34)35)30-26(32)18-23(27(30)33)19-5-3-2-4-6-19/h2-12,17,23H,13-16,18H2,1H3/t23-/m1/s1
InChIKeyOBHXIJZLUYYOIA-HSZRJFAPSA-N
MW486.53 g/mol
LogP3.98
Rot. Bonds6

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

(3R)-1-[4-[4-(4-methoxyphenyl)piperazin-1-yl]-3-nitrophenyl]-3-phenylpyrrolidine-2,5-dione (PubChem CID 98365193) has the molecular formula C27H26N4O5 and a molecular weight of 486.53 g/mol. Its IUPAC name is (3R)-1-[4-[4-(4-methoxyphenyl)piperazin-1-yl]-3-nitrophenyl]-3-phenylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3R)-1-[4-[4-(4-methoxyphenyl)piperazin-1-yl]-3-nitrophenyl]-3-phenylpyrrolidine-2,5-dione
PubChem CID98365193
Molecular FormulaC27H26N4O5
Molecular Weight486.53 g/mol
Exact Mass486.19
IUPAC Name(3R)-1-[4-[4-(4-methoxyphenyl)piperazin-1-yl]-3-nitrophenyl]-3-phenylpyrrolidine-2,5-dione
SMILESCOc1ccc(N2CCN(c3ccc(N4C(=O)C[C@H](c5ccccc5)C4=O)cc3[N+](=O)[O-])CC2)cc1
InChIInChI=1S/C27H26N4O5/c1-36-22-10-7-20(8-11-22)28-13-15-29(16-14-28)24-12-9-21(17-25(24)31(34)35)30-26(32)18-23(27(30)33)19-5-3-2-4-6-19/h2-12,17,23H,13-16,18H2,1H3/t23-/m1/s1
InChIKeyOBHXIJZLUYYOIA-HSZRJFAPSA-N
XLogP3.98
TPSA96.23 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.53
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_C(246)', '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

(3S)-1-[4-[4-(4-methoxyphenyl)piperazin-1-yl]-3-nitrophenyl]-3-phenylpyrrolidine-2,5-dione
CID 92697621
(3S)-1-[4-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-nitrophenyl]-3-phenylpyrrolidine-2,5-dione
CID 98365151
(3aR,7aS)-2-[4-[4-(4-methoxyphenyl)piperazin-1-yl]-3-nitrophenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 98364921
(3S)-1-(4-methoxyphenyl)-3-(4-nitrophenyl)pyrrolidine-2,5-dione
CID 6925332
1-[4-(1,3-dithiolan-2-yl)-2-nitrophenyl]-4-(4-methoxyphenyl)piperazine
CID 4782582
(1R,2R,6R,7R)-4-[4-[4-(3-methoxyphenyl)piperazin-1-yl]-3-nitrophenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98612874
(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
(3R)-3-(azepan-1-yl)-1-(4-methoxy-2-nitrophenyl)pyrrolidine-2,5-dione
CID 7310714
1-[4-(difluoromethylsulfonyl)-2-nitrophenyl]-4-(4-methoxyphenyl)-1,4-diazepane
CID 133298013
(3R)-1-[4-[(3-chlorophenyl)methylamino]-3-nitrophenyl]-3-phenylpyrrolidine-2,5-dione
CID 98365128
2-(4-methoxy-2-nitrophenyl)isoindole-1,3-dione
CID 619974

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[4-[4-(4-methoxyphenyl)piperazin-1-yl]-3-nitrophenyl]-3-phenylpyrrolidine-2,5-dione?
The IUPAC name of (3R)-1-[4-[4-(4-methoxyphenyl)piperazin-1-yl]-3-nitrophenyl]-3-phenylpyrrolidine-2,5-dione (CID 98365193) is (3R)-1-[4-[4-(4-methoxyphenyl)piperazin-1-yl]-3-nitrophenyl]-3-phenylpyrrolidine-2,5-dione.
What is the SMILES notation for (3R)-1-[4-[4-(4-methoxyphenyl)piperazin-1-yl]-3-nitrophenyl]-3-phenylpyrrolidine-2,5-dione?
The canonical SMILES for (3R)-1-[4-[4-(4-methoxyphenyl)piperazin-1-yl]-3-nitrophenyl]-3-phenylpyrrolidine-2,5-dione is COc1ccc(N2CCN(c3ccc(N4C(=O)C[C@H](c5ccccc5)C4=O)cc3[N+](=O)[O-])CC2)cc1.
What is the InChIKey of (3R)-1-[4-[4-(4-methoxyphenyl)piperazin-1-yl]-3-nitrophenyl]-3-phenylpyrrolidine-2,5-dione?
The InChIKey is OBHXIJZLUYYOIA-HSZRJFAPSA-N. The full InChI is InChI=1S/C27H26N4O5/c1-36-22-10-7-20(8-11-22)28-13-15-29(16-14-28)24-12-9-21(17-25(24)31(34)35)30-26(32)18-23(27(30)33)19-5-3-2-4-6-19/h2-12,17,23H,13-16,18H2,1H3/t23-/m1/s1.
What are the key properties of (3R)-1-[4-[4-(4-methoxyphenyl)piperazin-1-yl]-3-nitrophenyl]-3-phenylpyrrolidine-2,5-dione?
(3R)-1-[4-[4-(4-methoxyphenyl)piperazin-1-yl]-3-nitrophenyl]-3-phenylpyrrolidine-2,5-dione has a molecular weight of 486.53 g/mol, XLogP of 3.98, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[4-[4-(4-methoxyphenyl)piperazin-1-yl]-3-nitrophenyl]-3-phenylpyrrolidine-2,5-dione is sourced from PubChem (CID 98365193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).