(3R)-3-[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]-1-(3-methylphenyl)pyrrolidine-2,5-dione

C22H23N3O4 — CID 28922649

IUPAC(3R)-3-[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]-1-(3-methylphenyl)pyrrolidine-2,5-dione
SMILESCc1cccc(N2C(=O)C[C@@H](N3CCN(c4ccc5c(c4)OCO5)CC3)C2=O)c1
InChIInChI=1S/C22H23N3O4/c1-15-3-2-4-17(11-15)25-21(26)13-18(22(25)27)24-9-7-23(8-10-24)16-5-6-19-20(12-16)29-14-28-19/h2-6,11-12,18H,7-10,13-14H2,1H3/t18-/m1/s1
InChIKeyZGGMARDKBFSBOP-GOSISDBHSA-N
MW393.44 g/mol
LogP2.18
Rot. Bonds3

About (3R)-3-[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]-1-(3-methylphenyl)pyrrolidine-2,5-dione

(3R)-3-[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]-1-(3-methylphenyl)pyrrolidine-2,5-dione (PubChem CID 28922649) has the molecular formula C22H23N3O4 and a molecular weight of 393.44 g/mol. Its IUPAC name is (3R)-3-[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]-1-(3-methylphenyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3R)-3-[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]-1-(3-methylphenyl)pyrrolidine-2,5-dione
PubChem CID28922649
Molecular FormulaC22H23N3O4
Molecular Weight393.44 g/mol
Exact Mass393.17
IUPAC Name(3R)-3-[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]-1-(3-methylphenyl)pyrrolidine-2,5-dione
SMILESCc1cccc(N2C(=O)C[C@@H](N3CCN(c4ccc5c(c4)OCO5)CC3)C2=O)c1
InChIInChI=1S/C22H23N3O4/c1-15-3-2-4-17(11-15)25-21(26)13-18(22(25)27)24-9-7-23(8-10-24)16-5-6-19-20(12-16)29-14-28-19/h2-6,11-12,18H,7-10,13-14H2,1H3/t18-/m1/s1
InChIKeyZGGMARDKBFSBOP-GOSISDBHSA-N
XLogP2.18
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(3S)-1-(1,3-benzodioxol-5-yl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrrolidine-2,5-dione
CID 41270678
(3R)-1-(1,3-benzodioxol-5-yl)-3-[4-(4-hydroxyphenyl)piperazin-1-yl]pyrrolidine-2,5-dione
CID 7305222
(3R)-3-[4-(4-fluorophenyl)piperazin-1-yl]-1-(3-methylphenyl)pyrrolidine-2,5-dione
CID 1381072
(3S)-1-(1,3-benzodioxol-5-yl)-3-(4-methylpiperidin-1-yl)pyrrolidine-2,5-dione
CID 27523171
(3R)-1-(1,3-benzodioxol-5-yl)-3-morpholin-4-ylpyrrolidine-2,5-dione
CID 7126435
3-[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]-1-(4-propoxyphenyl)pyrrolidine-2,5-dione
CID 2857585
(3S)-3-[4-(2-fluorophenyl)piperazin-1-yl]-1-(3-methylphenyl)pyrrolidine-2,5-dione
CID 1130382
(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[4-(4-methoxyphenyl)piperazin-1-yl]pyrrolidine-2,5-dione
CID 1214367
(3S)-1-(3-methylphenyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidine-2,5-dione
CID 1115570
(3S)-3-[4-(2-methoxyphenyl)piperazin-1-yl]-1-(3-methylphenyl)pyrrolidine-2,5-dione
CID 1213323
1-(1,3-benzodioxol-5-yl)-3-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]pyrrolidine-2,5-dione
CID 5296810
ethyl 1-[1-(1,3-benzodioxol-5-yl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylate
CID 17228688

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]-1-(3-methylphenyl)pyrrolidine-2,5-dione?
The IUPAC name of (3R)-3-[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]-1-(3-methylphenyl)pyrrolidine-2,5-dione (CID 28922649) is (3R)-3-[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]-1-(3-methylphenyl)pyrrolidine-2,5-dione.
What is the SMILES notation for (3R)-3-[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]-1-(3-methylphenyl)pyrrolidine-2,5-dione?
The canonical SMILES for (3R)-3-[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]-1-(3-methylphenyl)pyrrolidine-2,5-dione is Cc1cccc(N2C(=O)C[C@@H](N3CCN(c4ccc5c(c4)OCO5)CC3)C2=O)c1.
What is the InChIKey of (3R)-3-[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]-1-(3-methylphenyl)pyrrolidine-2,5-dione?
The InChIKey is ZGGMARDKBFSBOP-GOSISDBHSA-N. The full InChI is InChI=1S/C22H23N3O4/c1-15-3-2-4-17(11-15)25-21(26)13-18(22(25)27)24-9-7-23(8-10-24)16-5-6-19-20(12-16)29-14-28-19/h2-6,11-12,18H,7-10,13-14H2,1H3/t18-/m1/s1.
What are the key properties of (3R)-3-[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]-1-(3-methylphenyl)pyrrolidine-2,5-dione?
(3R)-3-[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]-1-(3-methylphenyl)pyrrolidine-2,5-dione has a molecular weight of 393.44 g/mol, XLogP of 2.18, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]-1-(3-methylphenyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 28922649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).