5-[4-[[4-(2,2-dimethoxyethyl)piperidin-1-yl]methyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C28H38N4O6 — CID 156866654

IUPAC5-[4-[[4-(2,2-dimethoxyethyl)piperidin-1-yl]methyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESCOC(CC1CCN(CC2CCN(c3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)CC1)OC
InChIInChI=1S/C28H38N4O6/c1-37-25(38-2)15-18-7-11-30(12-8-18)17-19-9-13-31(14-10-19)20-3-4-21-22(16-20)28(36)32(27(21)35)23-5-6-24(33)29-26(23)34/h3-4,16,18-19,23,25H,5-15,17H2,1-2H3,(H,29,33,34)
InChIKeyBYYVGYYJISFGSC-UHFFFAOYSA-N
MW526.63 g/mol
LogP2.03
Rot. Bonds8

About 5-[4-[[4-(2,2-dimethoxyethyl)piperidin-1-yl]methyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

5-[4-[[4-(2,2-dimethoxyethyl)piperidin-1-yl]methyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 156866654) has the molecular formula C28H38N4O6 and a molecular weight of 526.63 g/mol. Its IUPAC name is 5-[4-[[4-(2,2-dimethoxyethyl)piperidin-1-yl]methyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name5-[4-[[4-(2,2-dimethoxyethyl)piperidin-1-yl]methyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
PubChem CID156866654
Molecular FormulaC28H38N4O6
Molecular Weight526.63 g/mol
Exact Mass526.28
IUPAC Name5-[4-[[4-(2,2-dimethoxyethyl)piperidin-1-yl]methyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESCOC(CC1CCN(CC2CCN(c3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)CC1)OC
InChIInChI=1S/C28H38N4O6/c1-37-25(38-2)15-18-7-11-30(12-8-18)17-19-9-13-31(14-10-19)20-3-4-21-22(16-20)28(36)32(27(21)35)23-5-6-24(33)29-26(23)34/h3-4,16,18-19,23,25H,5-15,17H2,1-2H3,(H,29,33,34)
InChIKeyBYYVGYYJISFGSC-UHFFFAOYSA-N
XLogP2.03
TPSA108.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.63
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

5-[4-[[4-(2,2-dimethoxyethyl)piperidin-1-yl]methyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;molecular hydrogen
CID 156867003
tert-butyl 2-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]acetate
CID 170836056
tert-butyl 4-[[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]methyl]piperidine-1-carboxylate
CID 165137216
5-[4-[[4-(4-amino-5-methoxy-2-methylphenyl)piperazin-1-yl]methyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 164853469
2-(2,6-dioxopiperidin-3-yl)-5-[3-[(4-methylpiperazin-1-yl)methyl]azetidin-1-yl]isoindole-1,3-dione
CID 156709683
5-[4-[4-(azetidin-3-ylmethyl)piperazin-1-yl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 170739397
5-(azetidin-1-yl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 164846090
tert-butyl 6-[[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 170566723
2-(2,6-dioxopiperidin-3-yl)-5-[4-[[4-(piperidin-4-ylmethoxy)cyclohexyl]methyl]piperazin-1-yl]isoindole-1,3-dione
CID 165136505
4-[4-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-3-fluorobenzoic acid
CID 155296798
5-[4-[(3-tert-butyl-2-oxo-1,3-diazinan-1-yl)methyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 174333470
2-(2,6-dioxopiperidin-3-yl)-5-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]isoindole-1,3-dione
CID 146485030

Frequently Asked Questions

What is the IUPAC name of 5-[4-[[4-(2,2-dimethoxyethyl)piperidin-1-yl]methyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The IUPAC name of 5-[4-[[4-(2,2-dimethoxyethyl)piperidin-1-yl]methyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 156866654) is 5-[4-[[4-(2,2-dimethoxyethyl)piperidin-1-yl]methyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.
What is the SMILES notation for 5-[4-[[4-(2,2-dimethoxyethyl)piperidin-1-yl]methyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The canonical SMILES for 5-[4-[[4-(2,2-dimethoxyethyl)piperidin-1-yl]methyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is COC(CC1CCN(CC2CCN(c3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)CC1)OC.
What is the InChIKey of 5-[4-[[4-(2,2-dimethoxyethyl)piperidin-1-yl]methyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The InChIKey is BYYVGYYJISFGSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N4O6/c1-37-25(38-2)15-18-7-11-30(12-8-18)17-19-9-13-31(14-10-19)20-3-4-21-22(16-20)28(36)32(27(21)35)23-5-6-24(33)29-26(23)34/h3-4,16,18-19,23,25H,5-15,17H2,1-2H3,(H,29,33,34).
What are the key properties of 5-[4-[[4-(2,2-dimethoxyethyl)piperidin-1-yl]methyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
5-[4-[[4-(2,2-dimethoxyethyl)piperidin-1-yl]methyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 526.63 g/mol, XLogP of 2.03, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[[4-(2,2-dimethoxyethyl)piperidin-1-yl]methyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 156866654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).