2-(2,6-dioxopiperidin-3-yl)-4-[[3-oxo-3-[4-[6-[(10-oxospiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-4-yl)amino]-3-pyridinyl]piperazin-1-yl]propyl]amino]isoindole-1,3-dione

C39H41N11O6 — CID 134605629

IUPAC2-(2,6-dioxopiperidin-3-yl)-4-[[3-oxo-3-[4-[6-[(10-oxospiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-4-yl)amino]-3-pyridinyl]piperazin-1-yl]propyl]amino]isoindole-1,3-dione
SMILESO=C1CCC(N2C(=O)c3cccc(NCCC(=O)N4CCN(c5ccc(Nc6ncc7cc8n(c7n6)C6(CCCCC6)CNC8=O)nc5)CC4)c3C2=O)C(=O)N1
InChIInChI=1S/C39H41N11O6/c51-30-10-8-27(35(54)45-30)49-36(55)25-5-4-6-26(32(25)37(49)56)40-14-11-31(52)48-17-15-47(16-18-48)24-7-9-29(41-21-24)44-38-42-20-23-19-28-34(53)43-22-39(12-2-1-3-13-39)50(28)33(23)46-38/h4-7,9,19-21,27,40H,1-3,8,10-18,22H2,(H,43,53)(H,45,51,54)(H,41,42,44,46)
InChIKeyRRZILMMLBJCCRZ-UHFFFAOYSA-N
MW759.83 g/mol
LogP2.52
Rot. Bonds8

About 2-(2,6-dioxopiperidin-3-yl)-4-[[3-oxo-3-[4-[6-[(10-oxospiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-4-yl)amino]-3-pyridinyl]piperazin-1-yl]propyl]amino]isoindole-1,3-dione

2-(2,6-dioxopiperidin-3-yl)-4-[[3-oxo-3-[4-[6-[(10-oxospiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-4-yl)amino]-3-pyridinyl]piperazin-1-yl]propyl]amino]isoindole-1,3-dione (PubChem CID 134605629) has the molecular formula C39H41N11O6 and a molecular weight of 759.83 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-4-[[3-oxo-3-[4-[6-[(10-oxospiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-4-yl)amino]-3-pyridinyl]piperazin-1-yl]propyl]amino]isoindole-1,3-dione.

Molecular Properties

Compound Name2-(2,6-dioxopiperidin-3-yl)-4-[[3-oxo-3-[4-[6-[(10-oxospiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-4-yl)amino]-3-pyridinyl]piperazin-1-yl]propyl]amino]isoindole-1,3-dione
PubChem CID134605629
Molecular FormulaC39H41N11O6
Molecular Weight759.83 g/mol
Exact Mass759.32
IUPAC Name2-(2,6-dioxopiperidin-3-yl)-4-[[3-oxo-3-[4-[6-[(10-oxospiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-4-yl)amino]-3-pyridinyl]piperazin-1-yl]propyl]amino]isoindole-1,3-dione
SMILESO=C1CCC(N2C(=O)c3cccc(NCCC(=O)N4CCN(c5ccc(Nc6ncc7cc8n(c7n6)C6(CCCCC6)CNC8=O)nc5)CC4)c3C2=O)C(=O)N1
InChIInChI=1S/C39H41N11O6/c51-30-10-8-27(35(54)45-30)49-36(55)25-5-4-6-26(32(25)37(49)56)40-14-11-31(52)48-17-15-47(16-18-48)24-7-9-29(41-21-24)44-38-42-20-23-19-28-34(53)43-22-39(12-2-1-3-13-39)50(28)33(23)46-38/h4-7,9,19-21,27,40H,1-3,8,10-18,22H2,(H,43,53)(H,45,51,54)(H,41,42,44,46)
InChIKeyRRZILMMLBJCCRZ-UHFFFAOYSA-N
XLogP2.52
TPSA203.86 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500759.83
LogP ≤ 52.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 2-(2,6-dioxopiperidin-3-yl)-4-[[3-oxo-3-[4-[6-[(10-oxospiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-4-yl)amino]-3-pyridinyl]piperazin-1-yl]propyl]amino]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)-4-[[3-oxo-3-[4-[6-[(10-oxospiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-4-yl)amino]-3-pyridinyl]piperazin-1-yl]propyl]amino]isoindole-1,3-dione?
The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-4-[[3-oxo-3-[4-[6-[(10-oxospiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-4-yl)amino]-3-pyridinyl]piperazin-1-yl]propyl]amino]isoindole-1,3-dione (CID 134605629) is 2-(2,6-dioxopiperidin-3-yl)-4-[[3-oxo-3-[4-[6-[(10-oxospiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-4-yl)amino]-3-pyridinyl]piperazin-1-yl]propyl]amino]isoindole-1,3-dione.
What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-4-[[3-oxo-3-[4-[6-[(10-oxospiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-4-yl)amino]-3-pyridinyl]piperazin-1-yl]propyl]amino]isoindole-1,3-dione?
The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-4-[[3-oxo-3-[4-[6-[(10-oxospiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-4-yl)amino]-3-pyridinyl]piperazin-1-yl]propyl]amino]isoindole-1,3-dione is O=C1CCC(N2C(=O)c3cccc(NCCC(=O)N4CCN(c5ccc(Nc6ncc7cc8n(c7n6)C6(CCCCC6)CNC8=O)nc5)CC4)c3C2=O)C(=O)N1.
What is the InChIKey of 2-(2,6-dioxopiperidin-3-yl)-4-[[3-oxo-3-[4-[6-[(10-oxospiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-4-yl)amino]-3-pyridinyl]piperazin-1-yl]propyl]amino]isoindole-1,3-dione?
The InChIKey is RRZILMMLBJCCRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H41N11O6/c51-30-10-8-27(35(54)45-30)49-36(55)25-5-4-6-26(32(25)37(49)56)40-14-11-31(52)48-17-15-47(16-18-48)24-7-9-29(41-21-24)44-38-42-20-23-19-28-34(53)43-22-39(12-2-1-3-13-39)50(28)33(23)46-38/h4-7,9,19-21,27,40H,1-3,8,10-18,22H2,(H,43,53)(H,45,51,54)(H,41,42,44,46).
What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-4-[[3-oxo-3-[4-[6-[(10-oxospiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-4-yl)amino]-3-pyridinyl]piperazin-1-yl]propyl]amino]isoindole-1,3-dione?
2-(2,6-dioxopiperidin-3-yl)-4-[[3-oxo-3-[4-[6-[(10-oxospiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-4-yl)amino]-3-pyridinyl]piperazin-1-yl]propyl]amino]isoindole-1,3-dione has a molecular weight of 759.83 g/mol, XLogP of 2.52, 8 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dioxopiperidin-3-yl)-4-[[3-oxo-3-[4-[6-[(10-oxospiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-4-yl)amino]-3-pyridinyl]piperazin-1-yl]propyl]amino]isoindole-1,3-dione is sourced from PubChem (CID 134605629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).