(3R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[4-(4-nitrophenyl)piperazin-1-yl]pyrrolidine-2,5-dione

C24H28N4O6 — CID 7083539

IUPAC(3R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[4-(4-nitrophenyl)piperazin-1-yl]pyrrolidine-2,5-dione
SMILESCOc1ccc(CCN2C(=O)C[C@@H](N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)C2=O)cc1OC
InChIInChI=1S/C24H28N4O6/c1-33-21-8-3-17(15-22(21)34-2)9-10-27-23(29)16-20(24(27)30)26-13-11-25(12-14-26)18-4-6-19(7-5-18)28(31)32/h3-8,15,20H,9-14,16H2,1-2H3/t20-/m1/s1
InChIKeyLYZJEHLSONQPAH-HXUWFJFHSA-N
MW468.51 g/mol
LogP2.10
Rot. Bonds8

About (3R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[4-(4-nitrophenyl)piperazin-1-yl]pyrrolidine-2,5-dione

(3R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[4-(4-nitrophenyl)piperazin-1-yl]pyrrolidine-2,5-dione (PubChem CID 7083539) has the molecular formula C24H28N4O6 and a molecular weight of 468.51 g/mol. Its IUPAC name is (3R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[4-(4-nitrophenyl)piperazin-1-yl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[4-(4-nitrophenyl)piperazin-1-yl]pyrrolidine-2,5-dione
PubChem CID7083539
Molecular FormulaC24H28N4O6
Molecular Weight468.51 g/mol
Exact Mass468.20
IUPAC Name(3R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[4-(4-nitrophenyl)piperazin-1-yl]pyrrolidine-2,5-dione
SMILESCOc1ccc(CCN2C(=O)C[C@@H](N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)C2=O)cc1OC
InChIInChI=1S/C24H28N4O6/c1-33-21-8-3-17(15-22(21)34-2)9-10-27-23(29)16-20(24(27)30)26-13-11-25(12-14-26)18-4-6-19(7-5-18)28(31)32/h3-8,15,20H,9-14,16H2,1-2H3/t20-/m1/s1
InChIKeyLYZJEHLSONQPAH-HXUWFJFHSA-N
XLogP2.10
TPSA105.46 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.51
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

(3S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-ethylpiperazin-1-yl)pyrrolidine-2,5-dione
CID 2263610
(3R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[2-(3,4-dimethoxyphenyl)ethyl]pyrrolidine-2,5-dione
CID 7987485
(3R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]pyrrolidine-2,5-dione
CID 25345245
(4Z)-3-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(4-nitrophenyl)methylidene]-3-azabicyclo[3.1.0]hexan-2-one
CID 102447636
(2S)-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-nitrophenyl)-1,3-thiazolidin-4-one
CID 1121586
1-(4-ethoxyphenyl)-3-[4-(4-nitrophenyl)piperazin-1-yl]pyrrolidine-2,5-dione
CID 2833561
(3R)-1-(3,4-dimethoxyphenyl)-3-[4-(4-methoxyphenyl)piperazin-1-yl]pyrrolidine-2,5-dione
CID 2126438
(3S)-1-(3,5-dichlorophenyl)-3-[4-(4-nitrophenyl)piperazin-1-yl]pyrrolidine-2,5-dione
CID 7083208
(3R,4R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3,4-dihydroxypyrrolidine-2,5-dione
CID 10870149
2-[2-(3,4-dimethoxyphenyl)ethyl]-5-(4-nitrophenoxy)isoindole-1,3-dione
CID 4560237
(3R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(4-methylphenyl)methyl]pyrrolidine-2,5-dione
CID 2254425
(3R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(1R)-1-phenylethyl]pyrrolidine-2,5-dione
CID 1119999

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[4-(4-nitrophenyl)piperazin-1-yl]pyrrolidine-2,5-dione?
The IUPAC name of (3R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[4-(4-nitrophenyl)piperazin-1-yl]pyrrolidine-2,5-dione (CID 7083539) is (3R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[4-(4-nitrophenyl)piperazin-1-yl]pyrrolidine-2,5-dione.
What is the SMILES notation for (3R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[4-(4-nitrophenyl)piperazin-1-yl]pyrrolidine-2,5-dione?
The canonical SMILES for (3R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[4-(4-nitrophenyl)piperazin-1-yl]pyrrolidine-2,5-dione is COc1ccc(CCN2C(=O)C[C@@H](N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)C2=O)cc1OC.
What is the InChIKey of (3R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[4-(4-nitrophenyl)piperazin-1-yl]pyrrolidine-2,5-dione?
The InChIKey is LYZJEHLSONQPAH-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H28N4O6/c1-33-21-8-3-17(15-22(21)34-2)9-10-27-23(29)16-20(24(27)30)26-13-11-25(12-14-26)18-4-6-19(7-5-18)28(31)32/h3-8,15,20H,9-14,16H2,1-2H3/t20-/m1/s1.
What are the key properties of (3R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[4-(4-nitrophenyl)piperazin-1-yl]pyrrolidine-2,5-dione?
(3R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[4-(4-nitrophenyl)piperazin-1-yl]pyrrolidine-2,5-dione has a molecular weight of 468.51 g/mol, XLogP of 2.10, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[4-(4-nitrophenyl)piperazin-1-yl]pyrrolidine-2,5-dione is sourced from PubChem (CID 7083539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).