(3R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)pyrrolidine-2,5-dione

C23H30N4O4+2 — CID 6965558

IUPAC(3R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)pyrrolidine-2,5-dione
SMILESCOc1ccc(CCN2C(=O)C[C@@H]([NH+]3CCN(c4cccc[nH+]4)CC3)C2=O)cc1OC
InChIInChI=1S/C23H28N4O4/c1-30-19-7-6-17(15-20(19)31-2)8-10-27-22(28)16-18(23(27)29)25-11-13-26(14-12-25)21-5-3-4-9-24-21/h3-7,9,15,18H,8,10-14,16H2,1-2H3/p+2/t18-/m1/s1
InChIKeyITYBBGVECHLGBK-GOSISDBHSA-P
MW426.52 g/mol
LogP-0.41
Rot. Bonds7

About (3R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)pyrrolidine-2,5-dione

(3R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)pyrrolidine-2,5-dione (PubChem CID 6965558) has the molecular formula C23H30N4O4+2 and a molecular weight of 426.52 g/mol. Its IUPAC name is (3R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)pyrrolidine-2,5-dione
PubChem CID6965558
Molecular FormulaC23H30N4O4+2
Molecular Weight426.52 g/mol
Exact Mass426.23
IUPAC Name(3R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)pyrrolidine-2,5-dione
SMILESCOc1ccc(CCN2C(=O)C[C@@H]([NH+]3CCN(c4cccc[nH+]4)CC3)C2=O)cc1OC
InChIInChI=1S/C23H28N4O4/c1-30-19-7-6-17(15-20(19)31-2)8-10-27-22(28)16-18(23(27)29)25-11-13-26(14-12-25)21-5-3-4-9-24-21/h3-7,9,15,18H,8,10-14,16H2,1-2H3/p+2/t18-/m1/s1
InChIKeyITYBBGVECHLGBK-GOSISDBHSA-P
XLogP-0.41
TPSA77.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 5-0.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-1-[2-(3,4-dimethoxyphenyl)ethyl]pyrrolidine-2,5-dione
CID 6965557
(3R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(1R)-1-phenylethyl]pyrrolidine-2,5-dione
CID 1119999
(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-methylphenyl)methyl]pyrrolidine-2,5-dione
CID 2254425
methyl 4-[(3S)-2,5-dioxo-3-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)pyrrolidin-1-yl]benzoate
CID 6959901
(3R)-1-(2-phenylethyl)-3-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)pyrrolidine-2,5-dione
CID 7241534
(3S)-1-(4-butoxyphenyl)-3-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)pyrrolidine-2,5-dione
CID 7118683
(3S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-ethylpiperazin-1-yl)pyrrolidine-2,5-dione
CID 2263610
(3R)-1-(4-acetylphenyl)-3-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)pyrrolidine-2,5-dione
CID 7481953
(3S)-3-[(4-chlorophenyl)methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]pyrrolidine-2,5-dione
CID 1119989
(3R)-3-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-1-(2-phenylethyl)pyrrolidine-2,5-dione
CID 2417285
(3R,4R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3,4-dihydroxypyrrolidine-2,5-dione
CID 10870149

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)pyrrolidine-2,5-dione?
The IUPAC name of (3R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)pyrrolidine-2,5-dione (CID 6965558) is (3R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)pyrrolidine-2,5-dione.
What is the SMILES notation for (3R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)pyrrolidine-2,5-dione?
The canonical SMILES for (3R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)pyrrolidine-2,5-dione is COc1ccc(CCN2C(=O)C[C@@H]([NH+]3CCN(c4cccc[nH+]4)CC3)C2=O)cc1OC.
What is the InChIKey of (3R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)pyrrolidine-2,5-dione?
The InChIKey is ITYBBGVECHLGBK-GOSISDBHSA-P. The full InChI is InChI=1S/C23H28N4O4/c1-30-19-7-6-17(15-20(19)31-2)8-10-27-22(28)16-18(23(27)29)25-11-13-26(14-12-25)21-5-3-4-9-24-21/h3-7,9,15,18H,8,10-14,16H2,1-2H3/p+2/t18-/m1/s1.
What are the key properties of (3R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)pyrrolidine-2,5-dione?
(3R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)pyrrolidine-2,5-dione has a molecular weight of 426.52 g/mol, XLogP of -0.41, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)pyrrolidine-2,5-dione is sourced from PubChem (CID 6965558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).