(3S)-3-(4-methylpiperazin-1-yl)-1-(4-phenoxyphenyl)pyrrolidine-2,5-dione

C21H23N3O3 — CID 1078963

IUPAC(3S)-3-(4-methylpiperazin-1-yl)-1-(4-phenoxyphenyl)pyrrolidine-2,5-dione
SMILESCN1CCN([C@H]2CC(=O)N(c3ccc(Oc4ccccc4)cc3)C2=O)CC1
InChIInChI=1S/C21H23N3O3/c1-22-11-13-23(14-12-22)19-15-20(25)24(21(19)26)16-7-9-18(10-8-16)27-17-5-3-2-4-6-17/h2-10,19H,11-15H2,1H3/t19-/m0/s1
InChIKeyUQTAWJIEOXEUBF-IBGZPJMESA-N
MW365.43 g/mol
LogP2.36
Rot. Bonds4

About (3S)-3-(4-methylpiperazin-1-yl)-1-(4-phenoxyphenyl)pyrrolidine-2,5-dione

(3S)-3-(4-methylpiperazin-1-yl)-1-(4-phenoxyphenyl)pyrrolidine-2,5-dione (PubChem CID 1078963) has the molecular formula C21H23N3O3 and a molecular weight of 365.43 g/mol. Its IUPAC name is (3S)-3-(4-methylpiperazin-1-yl)-1-(4-phenoxyphenyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3S)-3-(4-methylpiperazin-1-yl)-1-(4-phenoxyphenyl)pyrrolidine-2,5-dione
PubChem CID1078963
Molecular FormulaC21H23N3O3
Molecular Weight365.43 g/mol
Exact Mass365.17
IUPAC Name(3S)-3-(4-methylpiperazin-1-yl)-1-(4-phenoxyphenyl)pyrrolidine-2,5-dione
SMILESCN1CCN([C@H]2CC(=O)N(c3ccc(Oc4ccccc4)cc3)C2=O)CC1
InChIInChI=1S/C21H23N3O3/c1-22-11-13-23(14-12-22)19-15-20(25)24(21(19)26)16-7-9-18(10-8-16)27-17-5-3-2-4-6-17/h2-10,19H,11-15H2,1H3/t19-/m0/s1
InChIKeyUQTAWJIEOXEUBF-IBGZPJMESA-N
XLogP2.36
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 52.36
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-(4-butoxyphenyl)-3-(4-methylpiperazin-1-yl)pyrrolidine-2,5-dione
CID 2869017
(3S)-1-(4-methoxyphenyl)-3-[4-[(3S)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperazin-1-yl]pyrrolidine-2,5-dione
CID 1070802
(3S)-1-(4-methoxyphenyl)-3-[4-(2-phenoxyethyl)piperazin-1-yl]pyrrolidine-2,5-dione
CID 98345869
(3S)-1-(4-methoxyphenyl)-3-(4-phenylpiperidin-1-yl)pyrrolidine-2,5-dione
CID 7358060
3-(4-benzhydrylpiperazin-1-yl)-1-(4-methoxyphenyl)pyrrolidine-2,5-dione
CID 2849630
[4-[(3S)-2,5-dioxo-3-(4-phenylpiperazin-1-yl)pyrrolidin-1-yl]phenyl] acetate
CID 1239119
[4-[2,5-dioxo-3-(4-phenylpiperazin-1-yl)pyrrolidin-1-yl]phenyl] acetate
CID 4913643
(3R)-1-(4-methoxyphenyl)-3-[4-(3-methoxyphenyl)piperazin-1-yl]pyrrolidine-2,5-dione
CID 1261246
1-(4-butoxyphenyl)-3-(4-phenylpiperazin-1-yl)pyrrolidine-2,5-dione
CID 2869051
(3R)-3-[4-[(3R)-2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]piperazin-1-yl]-1-(4-propoxyphenyl)pyrrolidine-2,5-dione
CID 7986469
3-[4-(2-hydroxyethyl)piperazin-1-yl]-1-phenylpyrrolidine-2,5-dione
CID 2849920
4-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperazine-1-carboxylic acid
CID 21148227

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(4-methylpiperazin-1-yl)-1-(4-phenoxyphenyl)pyrrolidine-2,5-dione?
The IUPAC name of (3S)-3-(4-methylpiperazin-1-yl)-1-(4-phenoxyphenyl)pyrrolidine-2,5-dione (CID 1078963) is (3S)-3-(4-methylpiperazin-1-yl)-1-(4-phenoxyphenyl)pyrrolidine-2,5-dione.
What is the SMILES notation for (3S)-3-(4-methylpiperazin-1-yl)-1-(4-phenoxyphenyl)pyrrolidine-2,5-dione?
The canonical SMILES for (3S)-3-(4-methylpiperazin-1-yl)-1-(4-phenoxyphenyl)pyrrolidine-2,5-dione is CN1CCN([C@H]2CC(=O)N(c3ccc(Oc4ccccc4)cc3)C2=O)CC1.
What is the InChIKey of (3S)-3-(4-methylpiperazin-1-yl)-1-(4-phenoxyphenyl)pyrrolidine-2,5-dione?
The InChIKey is UQTAWJIEOXEUBF-IBGZPJMESA-N. The full InChI is InChI=1S/C21H23N3O3/c1-22-11-13-23(14-12-22)19-15-20(25)24(21(19)26)16-7-9-18(10-8-16)27-17-5-3-2-4-6-17/h2-10,19H,11-15H2,1H3/t19-/m0/s1.
What are the key properties of (3S)-3-(4-methylpiperazin-1-yl)-1-(4-phenoxyphenyl)pyrrolidine-2,5-dione?
(3S)-3-(4-methylpiperazin-1-yl)-1-(4-phenoxyphenyl)pyrrolidine-2,5-dione has a molecular weight of 365.43 g/mol, XLogP of 2.36, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(4-methylpiperazin-1-yl)-1-(4-phenoxyphenyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 1078963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).