2-(2,6-dioxopiperidin-3-yl)-4-[[[(1R,2S)-2-piperidin-4-ylcyclopropyl]amino]methyl]isoindole-1,3-dione

C22H26N4O4 — CID 167734806

IUPAC2-(2,6-dioxopiperidin-3-yl)-4-[[[(1R,2S)-2-piperidin-4-ylcyclopropyl]amino]methyl]isoindole-1,3-dione
SMILESO=C1CCC(N2C(=O)c3cccc(CN[C@@H]4C[C@H]4C4CCNCC4)c3C2=O)C(=O)N1
InChIInChI=1S/C22H26N4O4/c27-18-5-4-17(20(28)25-18)26-21(29)14-3-1-2-13(19(14)22(26)30)11-24-16-10-15(16)12-6-8-23-9-7-12/h1-3,12,15-17,23-24H,4-11H2,(H,25,27,28)/t15-,16+,17?/m0/s1
InChIKeyOBKYABNFGXNILF-RTKIROINSA-N
MW410.47 g/mol
LogP0.57
Rot. Bonds5

About 2-(2,6-dioxopiperidin-3-yl)-4-[[[(1R,2S)-2-piperidin-4-ylcyclopropyl]amino]methyl]isoindole-1,3-dione

2-(2,6-dioxopiperidin-3-yl)-4-[[[(1R,2S)-2-piperidin-4-ylcyclopropyl]amino]methyl]isoindole-1,3-dione (PubChem CID 167734806) has the molecular formula C22H26N4O4 and a molecular weight of 410.47 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-4-[[[(1R,2S)-2-piperidin-4-ylcyclopropyl]amino]methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-(2,6-dioxopiperidin-3-yl)-4-[[[(1R,2S)-2-piperidin-4-ylcyclopropyl]amino]methyl]isoindole-1,3-dione
PubChem CID167734806
Molecular FormulaC22H26N4O4
Molecular Weight410.47 g/mol
Exact Mass410.20
IUPAC Name2-(2,6-dioxopiperidin-3-yl)-4-[[[(1R,2S)-2-piperidin-4-ylcyclopropyl]amino]methyl]isoindole-1,3-dione
SMILESO=C1CCC(N2C(=O)c3cccc(CN[C@@H]4C[C@H]4C4CCNCC4)c3C2=O)C(=O)N1
InChIInChI=1S/C22H26N4O4/c27-18-5-4-17(20(28)25-18)26-21(29)14-3-1-2-13(19(14)22(26)30)11-24-16-10-15(16)12-6-8-23-9-7-12/h1-3,12,15-17,23-24H,4-11H2,(H,25,27,28)/t15-,16+,17?/m0/s1
InChIKeyOBKYABNFGXNILF-RTKIROINSA-N
XLogP0.57
TPSA107.61 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 50.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[[[(1S,5S,6R)-2-azabicyclo[3.2.0]heptan-6-yl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167720267
4-[(1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-5-ylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167728208
4-[(azocan-4-ylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167735849
2-(2,6-dioxopiperidin-3-yl)-4-[[[(3S,4R)-4-phenylpiperidin-3-yl]amino]methyl]isoindole-1,3-dione
CID 167739579
4-[[[(1R,5S,6R)-6-amino-3-bicyclo[3.2.0]heptanyl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167730533
2-(2,6-dioxopiperidin-3-yl)-4-[[(2-phenylpyrrolidin-3-yl)amino]methyl]isoindole-1,3-dione
CID 167739608
2-(2,6-dioxopiperidin-3-yl)-4-[[(4-piperazin-1-ylcyclohexyl)amino]methyl]isoindole-1,3-dione
CID 167725912
4-[[[(1R,4S,6R)-2-azabicyclo[2.2.1]heptan-6-yl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167731195
2-(2,6-dioxopiperidin-3-yl)-4-[(spiro[1,3-dihydroindene-2,4'-piperidine]-1-ylamino)methyl]isoindole-1,3-dione
CID 167742160
4-[[4-(azepan-4-yl)piperidin-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167741203
4-[[[(1S,2R)-2-amino-4,4-difluorocyclopentyl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167728512
4-[[(2,2-dimethylpiperidin-4-yl)amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167733732

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-4-[[[(1R,2S)-2-piperidin-4-ylcyclopropyl]amino]methyl]isoindole-1,3-dione?
The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-4-[[[(1R,2S)-2-piperidin-4-ylcyclopropyl]amino]methyl]isoindole-1,3-dione (CID 167734806) is 2-(2,6-dioxopiperidin-3-yl)-4-[[[(1R,2S)-2-piperidin-4-ylcyclopropyl]amino]methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-4-[[[(1R,2S)-2-piperidin-4-ylcyclopropyl]amino]methyl]isoindole-1,3-dione?
The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-4-[[[(1R,2S)-2-piperidin-4-ylcyclopropyl]amino]methyl]isoindole-1,3-dione is O=C1CCC(N2C(=O)c3cccc(CN[C@@H]4C[C@H]4C4CCNCC4)c3C2=O)C(=O)N1.
What is the InChIKey of 2-(2,6-dioxopiperidin-3-yl)-4-[[[(1R,2S)-2-piperidin-4-ylcyclopropyl]amino]methyl]isoindole-1,3-dione?
The InChIKey is OBKYABNFGXNILF-RTKIROINSA-N. The full InChI is InChI=1S/C22H26N4O4/c27-18-5-4-17(20(28)25-18)26-21(29)14-3-1-2-13(19(14)22(26)30)11-24-16-10-15(16)12-6-8-23-9-7-12/h1-3,12,15-17,23-24H,4-11H2,(H,25,27,28)/t15-,16+,17?/m0/s1.
What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-4-[[[(1R,2S)-2-piperidin-4-ylcyclopropyl]amino]methyl]isoindole-1,3-dione?
2-(2,6-dioxopiperidin-3-yl)-4-[[[(1R,2S)-2-piperidin-4-ylcyclopropyl]amino]methyl]isoindole-1,3-dione has a molecular weight of 410.47 g/mol, XLogP of 0.57, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dioxopiperidin-3-yl)-4-[[[(1R,2S)-2-piperidin-4-ylcyclopropyl]amino]methyl]isoindole-1,3-dione is sourced from PubChem (CID 167734806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).