(3R)-1-(4-iodophenyl)-3-(4-methylpiperazine-1,4-diium-1-yl)pyrrolidine-2,5-dione

C15H20IN3O2+2 — CID 7107917

IUPAC(3R)-1-(4-iodophenyl)-3-(4-methylpiperazine-1,4-diium-1-yl)pyrrolidine-2,5-dione
SMILESC[NH+]1CC[NH+]([C@@H]2CC(=O)N(c3ccc(I)cc3)C2=O)CC1
InChIInChI=1S/C15H18IN3O2/c1-17-6-8-18(9-7-17)13-10-14(20)19(15(13)21)12-4-2-11(16)3-5-12/h2-5,13H,6-10H2,1H3/p+2/t13-/m1/s1
InChIKeyJOGOAZLBKWYTFG-CYBMUJFWSA-P
MW401.25 g/mol
LogP-1.66
Rot. Bonds2

About (3R)-1-(4-iodophenyl)-3-(4-methylpiperazine-1,4-diium-1-yl)pyrrolidine-2,5-dione

(3R)-1-(4-iodophenyl)-3-(4-methylpiperazine-1,4-diium-1-yl)pyrrolidine-2,5-dione (PubChem CID 7107917) has the molecular formula C15H20IN3O2+2 and a molecular weight of 401.25 g/mol. Its IUPAC name is (3R)-1-(4-iodophenyl)-3-(4-methylpiperazine-1,4-diium-1-yl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3R)-1-(4-iodophenyl)-3-(4-methylpiperazine-1,4-diium-1-yl)pyrrolidine-2,5-dione
PubChem CID7107917
Molecular FormulaC15H20IN3O2+2
Molecular Weight401.25 g/mol
Exact Mass401.06
IUPAC Name(3R)-1-(4-iodophenyl)-3-(4-methylpiperazine-1,4-diium-1-yl)pyrrolidine-2,5-dione
SMILESC[NH+]1CC[NH+]([C@@H]2CC(=O)N(c3ccc(I)cc3)C2=O)CC1
InChIInChI=1S/C15H18IN3O2/c1-17-6-8-18(9-7-17)13-10-14(20)19(15(13)21)12-4-2-11(16)3-5-12/h2-5,13H,6-10H2,1H3/p+2/t13-/m1/s1
InChIKeyJOGOAZLBKWYTFG-CYBMUJFWSA-P
XLogP-1.66
TPSA46.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.25
LogP ≤ 5-1.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (3R)-1-(4-iodophenyl)-3-(4-methylpiperazine-1,4-diium-1-yl)pyrrolidine-2,5-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R)-1-(4-iodophenyl)-3-(4-methylpiperidin-1-ium-1-yl)pyrrolidine-2,5-dione
CID 6965629
3-(4-methyl-1,4-diazepane-1,4-diium-1-yl)-1-(4-methylphenyl)pyrrolidine-2,5-dione
CID 4184963
3-(4-methylpiperazine-1,4-diium-1-yl)-1-(4-morpholin-4-ylphenyl)pyrrolidine-2,5-dione
CID 5054251
1-[(3S)-1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxamide
CID 6960666
(3R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-1-(4-iodophenyl)pyrrolidine-2,5-dione
CID 7107910
(3R)-3-(azocan-1-ium-1-yl)-1-(4-bromophenyl)pyrrolidine-2,5-dione
CID 6960770
(3R)-1-(4-chlorophenyl)-3-morpholin-4-ium-4-ylpyrrolidine-2,5-dione
CID 6925308
1-(4-chlorophenyl)-3-(4-ethylpiperazine-1,4-diium-1-yl)pyrrolidine-2,5-dione
CID 4200118
(3S)-1-(4-ethylphenyl)-3-(4-ethylpiperazine-1,4-diium-1-yl)pyrrolidine-2,5-dione
CID 2242263
(3S)-1-(4-fluorophenyl)-3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]pyrrolidine-2,5-dione
CID 6960556
(3R)-3-(4-ethylpiperazine-1,4-diium-1-yl)-1-phenylpyrrolidine-2,5-dione
CID 6922165
(3R)-1-(4-ethoxyphenyl)-3-piperidin-1-ium-1-ylpyrrolidine-2,5-dione
CID 7448649

Frequently Asked Questions

What is the IUPAC name of (3R)-1-(4-iodophenyl)-3-(4-methylpiperazine-1,4-diium-1-yl)pyrrolidine-2,5-dione?
The IUPAC name of (3R)-1-(4-iodophenyl)-3-(4-methylpiperazine-1,4-diium-1-yl)pyrrolidine-2,5-dione (CID 7107917) is (3R)-1-(4-iodophenyl)-3-(4-methylpiperazine-1,4-diium-1-yl)pyrrolidine-2,5-dione.
What is the SMILES notation for (3R)-1-(4-iodophenyl)-3-(4-methylpiperazine-1,4-diium-1-yl)pyrrolidine-2,5-dione?
The canonical SMILES for (3R)-1-(4-iodophenyl)-3-(4-methylpiperazine-1,4-diium-1-yl)pyrrolidine-2,5-dione is C[NH+]1CC[NH+]([C@@H]2CC(=O)N(c3ccc(I)cc3)C2=O)CC1.
What is the InChIKey of (3R)-1-(4-iodophenyl)-3-(4-methylpiperazine-1,4-diium-1-yl)pyrrolidine-2,5-dione?
The InChIKey is JOGOAZLBKWYTFG-CYBMUJFWSA-P. The full InChI is InChI=1S/C15H18IN3O2/c1-17-6-8-18(9-7-17)13-10-14(20)19(15(13)21)12-4-2-11(16)3-5-12/h2-5,13H,6-10H2,1H3/p+2/t13-/m1/s1.
What are the key properties of (3R)-1-(4-iodophenyl)-3-(4-methylpiperazine-1,4-diium-1-yl)pyrrolidine-2,5-dione?
(3R)-1-(4-iodophenyl)-3-(4-methylpiperazine-1,4-diium-1-yl)pyrrolidine-2,5-dione has a molecular weight of 401.25 g/mol, XLogP of -1.66, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(4-iodophenyl)-3-(4-methylpiperazine-1,4-diium-1-yl)pyrrolidine-2,5-dione is sourced from PubChem (CID 7107917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).