2-(2,6-dioxopiperidin-3-yl)-4-[[4-[2-[(2S)-pyrrolidin-2-yl]ethyl]piperidin-1-yl]methyl]isoindole-1,3-dione

C25H32N4O4 — CID 167742421

IUPAC2-(2,6-dioxopiperidin-3-yl)-4-[[4-[2-[(2S)-pyrrolidin-2-yl]ethyl]piperidin-1-yl]methyl]isoindole-1,3-dione
SMILESO=C1CCC(N2C(=O)c3cccc(CN4CCC(CC[C@H]5CCCN5)CC4)c3C2=O)C(=O)N1
InChIInChI=1S/C25H32N4O4/c30-21-9-8-20(23(31)27-21)29-24(32)19-5-1-3-17(22(19)25(29)33)15-28-13-10-16(11-14-28)6-7-18-4-2-12-26-18/h1,3,5,16,18,20,26H,2,4,6-15H2,(H,27,30,31)/t18-,20?/m1/s1
InChIKeyQDIIBSDQFLXDGD-QSVWIEALSA-N
MW452.56 g/mol
LogP1.83
Rot. Bonds6

About 2-(2,6-dioxopiperidin-3-yl)-4-[[4-[2-[(2S)-pyrrolidin-2-yl]ethyl]piperidin-1-yl]methyl]isoindole-1,3-dione

2-(2,6-dioxopiperidin-3-yl)-4-[[4-[2-[(2S)-pyrrolidin-2-yl]ethyl]piperidin-1-yl]methyl]isoindole-1,3-dione (PubChem CID 167742421) has the molecular formula C25H32N4O4 and a molecular weight of 452.56 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-4-[[4-[2-[(2S)-pyrrolidin-2-yl]ethyl]piperidin-1-yl]methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-(2,6-dioxopiperidin-3-yl)-4-[[4-[2-[(2S)-pyrrolidin-2-yl]ethyl]piperidin-1-yl]methyl]isoindole-1,3-dione
PubChem CID167742421
Molecular FormulaC25H32N4O4
Molecular Weight452.56 g/mol
Exact Mass452.24
IUPAC Name2-(2,6-dioxopiperidin-3-yl)-4-[[4-[2-[(2S)-pyrrolidin-2-yl]ethyl]piperidin-1-yl]methyl]isoindole-1,3-dione
SMILESO=C1CCC(N2C(=O)c3cccc(CN4CCC(CC[C@H]5CCCN5)CC4)c3C2=O)C(=O)N1
InChIInChI=1S/C25H32N4O4/c30-21-9-8-20(23(31)27-21)29-24(32)19-5-1-3-17(22(19)25(29)33)15-28-13-10-16(11-14-28)6-7-18-4-2-12-26-18/h1,3,5,16,18,20,26H,2,4,6-15H2,(H,27,30,31)/t18-,20?/m1/s1
InChIKeyQDIIBSDQFLXDGD-QSVWIEALSA-N
XLogP1.83
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.56
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(2,6-dioxopiperidin-3-yl)-4-[[4-(2-piperidin-4-ylethyl)piperidin-1-yl]methyl]isoindole-1,3-dione
CID 167718533
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-[[[(2R)-pyrrolidin-2-yl]methylamino]methyl]isoindole-1,3-dione
CID 167725576
2-(2,6-dioxopiperidin-3-yl)-4-[(2-piperidin-2-ylethylamino)methyl]isoindole-1,3-dione
CID 167732427
4-[[4-(azepan-4-yl)piperidin-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167741203
2-(2,6-dioxopiperidin-3-yl)-4-[[3-(2-piperidin-3-ylethyl)piperidin-1-yl]methyl]isoindole-1,3-dione
CID 167735718
2-(2,6-dioxopiperidin-3-yl)-4-[[4-(piperidin-4-ylmethyl)piperazin-1-yl]methyl]isoindole-1,3-dione
CID 167738619
2-(2,6-dioxopiperidin-3-yl)-4-[[4-(4-piperidin-3-ylbutyl)piperazin-1-yl]methyl]isoindole-1,3-dione
CID 167719065
4-[(3-cyclopentylpiperazin-1-yl)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167735165
2-(2,6-dioxopiperidin-3-yl)-4-[[4-(piperazine-1-carbonyl)piperidin-1-yl]methyl]isoindole-1,3-dione
CID 167719281
4-[[4-(3-bromopropyl)piperazin-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 168870834
4-[(4-benzhydrylpiperazin-1-yl)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 171829105

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-4-[[4-[2-[(2S)-pyrrolidin-2-yl]ethyl]piperidin-1-yl]methyl]isoindole-1,3-dione?
The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-4-[[4-[2-[(2S)-pyrrolidin-2-yl]ethyl]piperidin-1-yl]methyl]isoindole-1,3-dione (CID 167742421) is 2-(2,6-dioxopiperidin-3-yl)-4-[[4-[2-[(2S)-pyrrolidin-2-yl]ethyl]piperidin-1-yl]methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-4-[[4-[2-[(2S)-pyrrolidin-2-yl]ethyl]piperidin-1-yl]methyl]isoindole-1,3-dione?
The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-4-[[4-[2-[(2S)-pyrrolidin-2-yl]ethyl]piperidin-1-yl]methyl]isoindole-1,3-dione is O=C1CCC(N2C(=O)c3cccc(CN4CCC(CC[C@H]5CCCN5)CC4)c3C2=O)C(=O)N1.
What is the InChIKey of 2-(2,6-dioxopiperidin-3-yl)-4-[[4-[2-[(2S)-pyrrolidin-2-yl]ethyl]piperidin-1-yl]methyl]isoindole-1,3-dione?
The InChIKey is QDIIBSDQFLXDGD-QSVWIEALSA-N. The full InChI is InChI=1S/C25H32N4O4/c30-21-9-8-20(23(31)27-21)29-24(32)19-5-1-3-17(22(19)25(29)33)15-28-13-10-16(11-14-28)6-7-18-4-2-12-26-18/h1,3,5,16,18,20,26H,2,4,6-15H2,(H,27,30,31)/t18-,20?/m1/s1.
What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-4-[[4-[2-[(2S)-pyrrolidin-2-yl]ethyl]piperidin-1-yl]methyl]isoindole-1,3-dione?
2-(2,6-dioxopiperidin-3-yl)-4-[[4-[2-[(2S)-pyrrolidin-2-yl]ethyl]piperidin-1-yl]methyl]isoindole-1,3-dione has a molecular weight of 452.56 g/mol, XLogP of 1.83, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dioxopiperidin-3-yl)-4-[[4-[2-[(2S)-pyrrolidin-2-yl]ethyl]piperidin-1-yl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 167742421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).