3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-chloro-1-(4-methoxyphenyl)pyrrole-2,5-dione

C23H22ClN3O5 — CID 16654847

IUPAC3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-chloro-1-(4-methoxyphenyl)pyrrole-2,5-dione
SMILESCOc1ccc(N2C(=O)C(Cl)=C(N3CCN(Cc4ccc5c(c4)OCO5)CC3)C2=O)cc1
InChIInChI=1S/C23H22ClN3O5/c1-30-17-5-3-16(4-6-17)27-22(28)20(24)21(23(27)29)26-10-8-25(9-11-26)13-15-2-7-18-19(12-15)32-14-31-18/h2-7,12H,8-11,13-14H2,1H3
InChIKeyCCMIGNRGVSHZNI-UHFFFAOYSA-N
MW455.90 g/mol
LogP2.57
Rot. Bonds5

About 3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-chloro-1-(4-methoxyphenyl)pyrrole-2,5-dione

3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-chloro-1-(4-methoxyphenyl)pyrrole-2,5-dione (PubChem CID 16654847) has the molecular formula C23H22ClN3O5 and a molecular weight of 455.90 g/mol. Its IUPAC name is 3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-chloro-1-(4-methoxyphenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-chloro-1-(4-methoxyphenyl)pyrrole-2,5-dione
PubChem CID16654847
Molecular FormulaC23H22ClN3O5
Molecular Weight455.90 g/mol
Exact Mass455.12
IUPAC Name3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-chloro-1-(4-methoxyphenyl)pyrrole-2,5-dione
SMILESCOc1ccc(N2C(=O)C(Cl)=C(N3CCN(Cc4ccc5c(c4)OCO5)CC3)C2=O)cc1
InChIInChI=1S/C23H22ClN3O5/c1-30-17-5-3-16(4-6-17)27-22(28)20(24)21(23(27)29)26-10-8-25(9-11-26)13-15-2-7-18-19(12-15)32-14-31-18/h2-7,12H,8-11,13-14H2,1H3
InChIKeyCCMIGNRGVSHZNI-UHFFFAOYSA-N
XLogP2.57
TPSA71.55 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.90
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-chloro-1-(3,4-dichlorophenyl)-5-methylidenepyrrol-2-one
CID 89218826
1-(1,3-benzodioxol-5-ylmethyl)-4-(4-chlorophenyl)piperazine
CID 791218
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-(4-methoxyphenyl)pyridine-3-carbonitrile
CID 21001906
(3R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(4-ethoxyphenyl)pyrrolidine-2,5-dione
CID 1069795
(3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(4-ethoxyphenyl)pyrrolidine-2,5-dione
CID 1069796
4-(1,3-benzodioxol-5-ylmethyl)-N-[2-(4-methoxyphenyl)ethyl]piperazine-1-carboxamide
CID 94493911
4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-(4-methoxyphenoxy)pyrimidin-5-amine
CID 19153652
3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(3-methoxyphenyl)pyrrolidine-2,5-dione
CID 2853593
4-(1,3-benzodioxol-5-ylmethyl)-N-[(4-methoxyphenyl)methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111188976
8-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-7-hydroxy-3-(4-methoxyphenoxy)-2-methylchromen-4-one
CID 95399327
5-[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-pyridinyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole
CID 53126714
(5R)-3-(1,3-benzodioxol-5-ylmethyl)-5-ethyl-5-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]imidazolidine-2,4-dione
CID 42246406

Frequently Asked Questions

What is the IUPAC name of 3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-chloro-1-(4-methoxyphenyl)pyrrole-2,5-dione?
The IUPAC name of 3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-chloro-1-(4-methoxyphenyl)pyrrole-2,5-dione (CID 16654847) is 3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-chloro-1-(4-methoxyphenyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-chloro-1-(4-methoxyphenyl)pyrrole-2,5-dione?
The canonical SMILES for 3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-chloro-1-(4-methoxyphenyl)pyrrole-2,5-dione is COc1ccc(N2C(=O)C(Cl)=C(N3CCN(Cc4ccc5c(c4)OCO5)CC3)C2=O)cc1.
What is the InChIKey of 3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-chloro-1-(4-methoxyphenyl)pyrrole-2,5-dione?
The InChIKey is CCMIGNRGVSHZNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN3O5/c1-30-17-5-3-16(4-6-17)27-22(28)20(24)21(23(27)29)26-10-8-25(9-11-26)13-15-2-7-18-19(12-15)32-14-31-18/h2-7,12H,8-11,13-14H2,1H3.
What are the key properties of 3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-chloro-1-(4-methoxyphenyl)pyrrole-2,5-dione?
3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-chloro-1-(4-methoxyphenyl)pyrrole-2,5-dione has a molecular weight of 455.90 g/mol, XLogP of 2.57, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-chloro-1-(4-methoxyphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 16654847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).