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

C22H25N4O5+ — CID 7060216

IUPAC(3R)-1-(4-ethoxyphenyl)-3-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]pyrrolidine-2,5-dione
SMILESCCOc1ccc(N2C(=O)C[C@@H]([NH+]3CCN(c4ccc([N+](=O)[O-])cc4)CC3)C2=O)cc1
InChIInChI=1S/C22H24N4O5/c1-2-31-19-9-7-17(8-10-19)25-21(27)15-20(22(25)28)24-13-11-23(12-14-24)16-3-5-18(6-4-16)26(29)30/h3-10,20H,2,11-15H2,1H3/p+1/t20-/m1/s1
InChIKeyWGDVSPVOMOHVNG-HXUWFJFHSA-O
MW425.47 g/mol
LogP1.03
Rot. Bonds6

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

(3R)-1-(4-ethoxyphenyl)-3-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]pyrrolidine-2,5-dione (PubChem CID 7060216) has the molecular formula C22H25N4O5+ and a molecular weight of 425.47 g/mol. Its IUPAC name is (3R)-1-(4-ethoxyphenyl)-3-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3R)-1-(4-ethoxyphenyl)-3-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]pyrrolidine-2,5-dione
PubChem CID7060216
Molecular FormulaC22H25N4O5+
Molecular Weight425.47 g/mol
Exact Mass425.18
IUPAC Name(3R)-1-(4-ethoxyphenyl)-3-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]pyrrolidine-2,5-dione
SMILESCCOc1ccc(N2C(=O)C[C@@H]([NH+]3CCN(c4ccc([N+](=O)[O-])cc4)CC3)C2=O)cc1
InChIInChI=1S/C22H24N4O5/c1-2-31-19-9-7-17(8-10-19)25-21(27)15-20(22(25)28)24-13-11-23(12-14-24)16-3-5-18(6-4-16)26(29)30/h3-10,20H,2,11-15H2,1H3/p+1/t20-/m1/s1
InChIKeyWGDVSPVOMOHVNG-HXUWFJFHSA-O
XLogP1.03
TPSA97.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.47
LogP ≤ 51.03
H-Bond Donors ≤ 51
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

(3S)-1-(4-ethoxyphenyl)-3-(4-phenylpiperazin-1-ium-1-yl)pyrrolidine-2,5-dione
CID 7447770
(3R)-1-(4-bromophenyl)-3-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]pyrrolidine-2,5-dione
CID 7083340
1-(4-ethoxyphenyl)-3-[4-(4-nitrophenyl)piperazin-1-yl]pyrrolidine-2,5-dione
CID 2833561
(3R)-3-(azepan-1-ium-1-yl)-1-(4-ethoxyphenyl)pyrrolidine-2,5-dione
CID 7448646
(3R)-1-(4-ethoxyphenyl)-3-piperidin-1-ium-1-ylpyrrolidine-2,5-dione
CID 7448649
(3S)-3-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-1-(4-ethoxyphenyl)pyrrolidine-2,5-dione
CID 6977938
(3R)-3-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-1-(4-nitrophenyl)pyrrolidine-2,5-dione
CID 7317290
(3R)-1-(4-ethoxyphenyl)-3-thiomorpholin-4-ium-4-ylpyrrolidine-2,5-dione
CID 6923599
(3S)-1-(4-ethoxyphenyl)-3-(4-methylpiperidin-1-ium-1-yl)pyrrolidine-2,5-dione
CID 6937331
(3R)-3-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]-1-(4-propoxyphenyl)pyrrolidine-2,5-dione
CID 2417275
(3R)-1-(4-ethoxyphenyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]pyrrolidine-2,5-dione
CID 6959457
3-[4-(4-chlorophenyl)piperazin-1-ium-1-yl]-1-(3-ethoxyphenyl)pyrrolidine-2,5-dione
CID 3553969

Frequently Asked Questions

What is the IUPAC name of (3R)-1-(4-ethoxyphenyl)-3-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]pyrrolidine-2,5-dione?
The IUPAC name of (3R)-1-(4-ethoxyphenyl)-3-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]pyrrolidine-2,5-dione (CID 7060216) is (3R)-1-(4-ethoxyphenyl)-3-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]pyrrolidine-2,5-dione.
What is the SMILES notation for (3R)-1-(4-ethoxyphenyl)-3-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]pyrrolidine-2,5-dione?
The canonical SMILES for (3R)-1-(4-ethoxyphenyl)-3-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]pyrrolidine-2,5-dione is CCOc1ccc(N2C(=O)C[C@@H]([NH+]3CCN(c4ccc([N+](=O)[O-])cc4)CC3)C2=O)cc1.
What is the InChIKey of (3R)-1-(4-ethoxyphenyl)-3-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]pyrrolidine-2,5-dione?
The InChIKey is WGDVSPVOMOHVNG-HXUWFJFHSA-O. The full InChI is InChI=1S/C22H24N4O5/c1-2-31-19-9-7-17(8-10-19)25-21(27)15-20(22(25)28)24-13-11-23(12-14-24)16-3-5-18(6-4-16)26(29)30/h3-10,20H,2,11-15H2,1H3/p+1/t20-/m1/s1.
What are the key properties of (3R)-1-(4-ethoxyphenyl)-3-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]pyrrolidine-2,5-dione?
(3R)-1-(4-ethoxyphenyl)-3-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]pyrrolidine-2,5-dione has a molecular weight of 425.47 g/mol, XLogP of 1.03, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(4-ethoxyphenyl)-3-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]pyrrolidine-2,5-dione is sourced from PubChem (CID 7060216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).