2-(2,6-dioxopiperidin-3-yl)-5-[2-[2-[2-[2-[2-[(2S)-2-methyl-4-[6-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]isoindole-1,3-dione

C44H53N7O10 — CID 158069237

IUPAC2-(2,6-dioxopiperidin-3-yl)-5-[2-[2-[2-[2-[2-[(2S)-2-methyl-4-[6-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]isoindole-1,3-dione
SMILESC[C@H]1CN(c2cc(C3=NCc4ccc(OC5(C)CC5)cc43)ncn2)CCN1CCOCCOCCOCCOCCOc1ccc2c(c1)C(=O)N(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C44H53N7O10/c1-29-27-50(38-25-36(46-28-47-38)40-34-24-32(61-44(2)9-10-44)4-3-30(34)26-45-40)12-11-49(29)13-14-56-15-16-57-17-18-58-19-20-59-21-22-60-31-5-6-33-35(23-31)43(55)51(42(33)54)37-7-8-39(52)48-41(37)53/h3-6,23-25,28-29,37H,7-22,26-27H2,1-2H3,(H,48,52,53)/t29-,37?/m0/s1
InChIKeyZSFDLBCGNDSAGI-VFIQEOMOSA-N
MW839.95 g/mol
LogP2.82
Rot. Bonds21

About 2-(2,6-dioxopiperidin-3-yl)-5-[2-[2-[2-[2-[2-[(2S)-2-methyl-4-[6-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]isoindole-1,3-dione

2-(2,6-dioxopiperidin-3-yl)-5-[2-[2-[2-[2-[2-[(2S)-2-methyl-4-[6-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]isoindole-1,3-dione (PubChem CID 158069237) has the molecular formula C44H53N7O10 and a molecular weight of 839.95 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-5-[2-[2-[2-[2-[2-[(2S)-2-methyl-4-[6-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]isoindole-1,3-dione.

Molecular Properties

Compound Name2-(2,6-dioxopiperidin-3-yl)-5-[2-[2-[2-[2-[2-[(2S)-2-methyl-4-[6-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]isoindole-1,3-dione
PubChem CID158069237
Molecular FormulaC44H53N7O10
Molecular Weight839.95 g/mol
Exact Mass839.39
IUPAC Name2-(2,6-dioxopiperidin-3-yl)-5-[2-[2-[2-[2-[2-[(2S)-2-methyl-4-[6-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]isoindole-1,3-dione
SMILESC[C@H]1CN(c2cc(C3=NCc4ccc(OC5(C)CC5)cc43)ncn2)CCN1CCOCCOCCOCCOCCOc1ccc2c(c1)C(=O)N(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C44H53N7O10/c1-29-27-50(38-25-36(46-28-47-38)40-34-24-32(61-44(2)9-10-44)4-3-30(34)26-45-40)12-11-49(29)13-14-56-15-16-57-17-18-58-19-20-59-21-22-60-31-5-6-33-35(23-31)43(55)51(42(33)54)37-7-8-39(52)48-41(37)53/h3-6,23-25,28-29,37H,7-22,26-27H2,1-2H3,(H,48,52,53)/t29-,37?/m0/s1
InChIKeyZSFDLBCGNDSAGI-VFIQEOMOSA-N
XLogP2.82
TPSA183.55 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds21
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500839.95
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 2-(2,6-dioxopiperidin-3-yl)-5-[2-[2-[2-[2-[2-[(2S)-2-methyl-4-[6-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]isoindole-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-5-[2-[2-[2-[2-[2-[(2S)-2-methyl-4-[6-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]isoindole-1,3-dione?
The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-5-[2-[2-[2-[2-[2-[(2S)-2-methyl-4-[6-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]isoindole-1,3-dione (CID 158069237) is 2-(2,6-dioxopiperidin-3-yl)-5-[2-[2-[2-[2-[2-[(2S)-2-methyl-4-[6-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]isoindole-1,3-dione.
What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-5-[2-[2-[2-[2-[2-[(2S)-2-methyl-4-[6-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]isoindole-1,3-dione?
The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-5-[2-[2-[2-[2-[2-[(2S)-2-methyl-4-[6-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]isoindole-1,3-dione is C[C@H]1CN(c2cc(C3=NCc4ccc(OC5(C)CC5)cc43)ncn2)CCN1CCOCCOCCOCCOCCOc1ccc2c(c1)C(=O)N(C1CCC(=O)NC1=O)C2=O.
What is the InChIKey of 2-(2,6-dioxopiperidin-3-yl)-5-[2-[2-[2-[2-[2-[(2S)-2-methyl-4-[6-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]isoindole-1,3-dione?
The InChIKey is ZSFDLBCGNDSAGI-VFIQEOMOSA-N. The full InChI is InChI=1S/C44H53N7O10/c1-29-27-50(38-25-36(46-28-47-38)40-34-24-32(61-44(2)9-10-44)4-3-30(34)26-45-40)12-11-49(29)13-14-56-15-16-57-17-18-58-19-20-59-21-22-60-31-5-6-33-35(23-31)43(55)51(42(33)54)37-7-8-39(52)48-41(37)53/h3-6,23-25,28-29,37H,7-22,26-27H2,1-2H3,(H,48,52,53)/t29-,37?/m0/s1.
What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-5-[2-[2-[2-[2-[2-[(2S)-2-methyl-4-[6-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]isoindole-1,3-dione?
2-(2,6-dioxopiperidin-3-yl)-5-[2-[2-[2-[2-[2-[(2S)-2-methyl-4-[6-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]isoindole-1,3-dione has a molecular weight of 839.95 g/mol, XLogP of 2.82, 21 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dioxopiperidin-3-yl)-5-[2-[2-[2-[2-[2-[(2S)-2-methyl-4-[6-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]isoindole-1,3-dione is sourced from PubChem (CID 158069237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).