4-[[2-(cyclopropylmethyl)piperazin-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C22H26N4O4 — CID 167729265

IUPAC4-[[2-(cyclopropylmethyl)piperazin-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESO=C1CCC(N2C(=O)c3cccc(CN4CCNCC4CC4CC4)c3C2=O)C(=O)N1
InChIInChI=1S/C22H26N4O4/c27-18-7-6-17(20(28)24-18)26-21(29)16-3-1-2-14(19(16)22(26)30)12-25-9-8-23-11-15(25)10-13-4-5-13/h1-3,13,15,17,23H,4-12H2,(H,24,27,28)
InChIKeyUBPQQXWEQHNYLM-UHFFFAOYSA-N
MW410.47 g/mol
LogP0.66
Rot. Bonds5

About 4-[[2-(cyclopropylmethyl)piperazin-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

4-[[2-(cyclopropylmethyl)piperazin-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 167729265) has the molecular formula C22H26N4O4 and a molecular weight of 410.47 g/mol. Its IUPAC name is 4-[[2-(cyclopropylmethyl)piperazin-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name4-[[2-(cyclopropylmethyl)piperazin-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
PubChem CID167729265
Molecular FormulaC22H26N4O4
Molecular Weight410.47 g/mol
Exact Mass410.20
IUPAC Name4-[[2-(cyclopropylmethyl)piperazin-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESO=C1CCC(N2C(=O)c3cccc(CN4CCNCC4CC4CC4)c3C2=O)C(=O)N1
InChIInChI=1S/C22H26N4O4/c27-18-7-6-17(20(28)24-18)26-21(29)16-3-1-2-14(19(16)22(26)30)12-25-9-8-23-11-15(25)10-13-4-5-13/h1-3,13,15,17,23H,4-12H2,(H,24,27,28)
InChIKeyUBPQQXWEQHNYLM-UHFFFAOYSA-N
XLogP0.66
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[[2-(cyclopropylmethyl)piperazin-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione with MolForge

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Related Compounds

3-[4-[[2-(cyclopropylmethyl)piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167718416
4-(2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[e][1,4]diazepin-1-ylmethyl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167723514
2-(2,6-dioxopiperidin-3-yl)-4-[(2-piperidin-3-ylpiperidin-1-yl)methyl]isoindole-1,3-dione
CID 167731617
2-(2,6-dioxopiperidin-3-yl)-4-[[3-(2-piperidin-3-ylethyl)piperidin-1-yl]methyl]isoindole-1,3-dione
CID 167735718
4-[(4-aminopiperidin-1-yl)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167727971
2-(2,6-dioxopiperidin-3-yl)-4-(4-pyrrolidin-3-ylbutyl)isoindole-1,3-dione
CID 134579763
2-(2,6-dioxopiperidin-3-yl)-4-[[4-(2-piperidin-4-ylethyl)piperidin-1-yl]methyl]isoindole-1,3-dione
CID 167718533
4-[(7,7-dimethyl-1,4-diazepan-1-yl)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167717168
2-(2,6-dioxopiperidin-3-yl)-4-[[4-(piperidin-4-ylmethyl)piperazin-1-yl]methyl]isoindole-1,3-dione
CID 167738619
4-[(2,6-dimethyl-1,4-diazepan-1-yl)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167734647
2-(2,6-dioxopiperidin-3-yl)-4-[[4-(4-piperidin-3-ylbutyl)piperazin-1-yl]methyl]isoindole-1,3-dione
CID 167719065
4-[[2-(aminomethyl)-3,3-dimethylpyrrolidin-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167720175

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(cyclopropylmethyl)piperazin-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The IUPAC name of 4-[[2-(cyclopropylmethyl)piperazin-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 167729265) is 4-[[2-(cyclopropylmethyl)piperazin-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.
What is the SMILES notation for 4-[[2-(cyclopropylmethyl)piperazin-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The canonical SMILES for 4-[[2-(cyclopropylmethyl)piperazin-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is O=C1CCC(N2C(=O)c3cccc(CN4CCNCC4CC4CC4)c3C2=O)C(=O)N1.
What is the InChIKey of 4-[[2-(cyclopropylmethyl)piperazin-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The InChIKey is UBPQQXWEQHNYLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O4/c27-18-7-6-17(20(28)24-18)26-21(29)16-3-1-2-14(19(16)22(26)30)12-25-9-8-23-11-15(25)10-13-4-5-13/h1-3,13,15,17,23H,4-12H2,(H,24,27,28).
What are the key properties of 4-[[2-(cyclopropylmethyl)piperazin-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
4-[[2-(cyclopropylmethyl)piperazin-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 410.47 g/mol, XLogP of 0.66, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(cyclopropylmethyl)piperazin-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 167729265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).