2-(2,6-dioxopiperidin-3-yl)-5-hydroxyisoindole-1,3-dione;2-(2,6-dioxopiperidin-3-yl)-5-[2-[3-[5-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxy-2-pyridinyl]prop-2-ynoxy]propoxy]isoindole-1,3-dione;2-[3-[5-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxy-2-pyridinyl]prop-2-ynoxy]propyl 4-methylbenzenesulfonate

C97H84N12O19S — CID 167617786

IUPAC2-(2,6-dioxopiperidin-3-yl)-5-hydroxyisoindole-1,3-dione;2-(2,6-dioxopiperidin-3-yl)-5-[2-[3-[5-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxy-2-pyridinyl]prop-2-ynoxy]propoxy]isoindole-1,3-dione;2-[3-[5-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxy-2-pyridinyl]prop-2-ynoxy]propyl 4-methylbenzenesulfonate
SMILESCC(COc1ccc2c(c1)C(=O)N(C1CCC(=O)NC1=O)C2=O)OCC#Cc1ccc(OC2CC(Oc3ccc(-c4ccc5c6cnccc6n(C)c5c4)cn3)C2)cn1.Cc1ccc(S(=O)(=O)OCC(C)OCC#Cc2ccc(OC3CC(Oc4ccc(-c5ccc6c7cnccc7n(C)c6c5)cn4)C3)cn2)cc1.O=C1CCC(N2C(=O)c3ccc(O)cc3C2=O)C(=O)N1
InChIInChI=1S/C45H38N6O8.C39H36N4O6S.C13H10N2O5/c1-26(25-57-30-9-11-35-36(21-30)45(55)51(44(35)54)39-12-13-41(52)49-43(39)53)56-17-3-4-29-7-8-31(23-47-29)58-32-19-33(20-32)59-42-14-6-28(22-48-42)27-5-10-34-37-24-46-16-15-38(37)50(2)40(34)18-27;1-26-6-12-34(13-7-26)50(44,45)47-25-27(2)46-18-4-5-30-10-11-31(23-41-30)48-32-20-33(21-32)49-39-15-9-29(22-42-39)28-8-14-35-36-24-40-17-16-37(36)43(3)38(35)19-28;16-6-1-2-7-8(5-6)13(20)15(12(7)19)9-3-4-10(17)14-11(9)18/h5-11,14-16,18,21-24,26,32-33,39H,12-13,17,19-20,25H2,1-2H3,(H,49,52,53);6-17,19,22-24,27,32-33H,18,20-21,25H2,1-3H3;1-2,5,9,16H,3-4H2,(H,14,17,18)
InChIKeyLZNSLCTYVWODRU-UHFFFAOYSA-N
MW1753.87 g/mol
LogP11.85
Rot. Bonds23

About 2-(2,6-dioxopiperidin-3-yl)-5-hydroxyisoindole-1,3-dione;2-(2,6-dioxopiperidin-3-yl)-5-[2-[3-[5-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxy-2-pyridinyl]prop-2-ynoxy]propoxy]isoindole-1,3-dione;2-[3-[5-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxy-2-pyridinyl]prop-2-ynoxy]propyl 4-methylbenzenesulfonate

2-(2,6-dioxopiperidin-3-yl)-5-hydroxyisoindole-1,3-dione;2-(2,6-dioxopiperidin-3-yl)-5-[2-[3-[5-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxy-2-pyridinyl]prop-2-ynoxy]propoxy]isoindole-1,3-dione;2-[3-[5-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxy-2-pyridinyl]prop-2-ynoxy]propyl 4-methylbenzenesulfonate (PubChem CID 167617786) has the molecular formula C97H84N12O19S and a molecular weight of 1753.87 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-5-hydroxyisoindole-1,3-dione;2-(2,6-dioxopiperidin-3-yl)-5-[2-[3-[5-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxy-2-pyridinyl]prop-2-ynoxy]propoxy]isoindole-1,3-dione;2-[3-[5-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxy-2-pyridinyl]prop-2-ynoxy]propyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name2-(2,6-dioxopiperidin-3-yl)-5-hydroxyisoindole-1,3-dione;2-(2,6-dioxopiperidin-3-yl)-5-[2-[3-[5-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxy-2-pyridinyl]prop-2-ynoxy]propoxy]isoindole-1,3-dione;2-[3-[5-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxy-2-pyridinyl]prop-2-ynoxy]propyl 4-methylbenzenesulfonate
PubChem CID167617786
Molecular FormulaC97H84N12O19S
Molecular Weight1753.87 g/mol
Exact Mass1752.57
IUPAC Name2-(2,6-dioxopiperidin-3-yl)-5-hydroxyisoindole-1,3-dione;2-(2,6-dioxopiperidin-3-yl)-5-[2-[3-[5-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxy-2-pyridinyl]prop-2-ynoxy]propoxy]isoindole-1,3-dione;2-[3-[5-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxy-2-pyridinyl]prop-2-ynoxy]propyl 4-methylbenzenesulfonate
SMILESCC(COc1ccc2c(c1)C(=O)N(C1CCC(=O)NC1=O)C2=O)OCC#Cc1ccc(OC2CC(Oc3ccc(-c4ccc5c6cnccc6n(C)c5c4)cn3)C2)cn1.Cc1ccc(S(=O)(=O)OCC(C)OCC#Cc2ccc(OC3CC(Oc4ccc(-c5ccc6c7cnccc7n(C)c6c5)cn4)C3)cn2)cc1.O=C1CCC(N2C(=O)c3ccc(O)cc3C2=O)C(=O)N1
InChIInChI=1S/C45H38N6O8.C39H36N4O6S.C13H10N2O5/c1-26(25-57-30-9-11-35-36(21-30)45(55)51(44(35)54)39-12-13-41(52)49-43(39)53)56-17-3-4-29-7-8-31(23-47-29)58-32-19-33(20-32)59-42-14-6-28(22-48-42)27-5-10-34-37-24-46-16-15-38(37)50(2)40(34)18-27;1-26-6-12-34(13-7-26)50(44,45)47-25-27(2)46-18-4-5-30-10-11-31(23-41-30)48-32-20-33(21-32)49-39-15-9-29(22-42-39)28-8-14-35-36-24-40-17-16-37(36)43(3)38(35)19-28;16-6-1-2-7-8(5-6)13(20)15(12(7)19)9-3-4-10(17)14-11(9)18/h5-11,14-16,18,21-24,26,32-33,39H,12-13,17,19-20,25H2,1-2H3,(H,49,52,53);6-17,19,22-24,27,32-33H,18,20-21,25H2,1-3H3;1-2,5,9,16H,3-4H2,(H,14,17,18)
InChIKeyLZNSLCTYVWODRU-UHFFFAOYSA-N
XLogP11.85
TPSA382.51 Ų
H-Bond Donors3
H-Bond Acceptors27
Rotatable Bonds23
Heavy Atoms129
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001753.87
LogP ≤ 511.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 2-(2,6-dioxopiperidin-3-yl)-5-hydroxyisoindole-1,3-dione;2-(2,6-dioxopiperidin-3-yl)-5-[2-[3-[5-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxy-2-pyridinyl]prop-2-ynoxy]propoxy]isoindole-1,3-dione;2-[3-[5-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxy-2-pyridinyl]prop-2-ynoxy]propyl 4-methylbenzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(2,6-dioxopiperidin-3-yl)-5-[6-[6-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypyridazin-3-yl]hex-5-ynoxy]isoindole-1,3-dione
CID 134481317
2-(2,6-dioxopiperidin-3-yl)-5-[3-[2-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]pyrimidin-4-yl]prop-2-ynoxy]isoindole-1,3-dione
CID 134481518
2-(2,6-dioxopiperidin-3-yl)-5-[3-[4-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]pyrimidin-2-yl]prop-2-ynoxy]isoindole-1,3-dione
CID 134481599
2-(2,6-dioxopiperidin-3-yl)-5-[5-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]pentoxy]isoindole-1,3-dione
CID 134481619
2-(2,6-dioxopiperidin-3-yl)-5-[2-[2-[2-[2-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]azetidin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]isoindole-1,3-dione
CID 134481772
2-(6-methylidene-2-oxopiperidin-3-yl)-5-[2-[3-[6-methyl-5-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxy-2-pyridinyl]prop-2-ynoxy]ethoxy]isoindole-1,3-dione
CID 167688620
2-(2,6-dioxopiperidin-3-yl)-5-[2-[4-[methyl-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]amino]piperidin-1-yl]ethoxy]isoindole-1,3-dione
CID 174206940
3-[6-[2-[3-[5-[3-[[3-methyl-5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxy-2-pyridinyl]prop-2-ynoxy]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 134481822
5-[4,4-difluoro-5-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]pentoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 134481389
2-(2,6-dioxopiperidin-3-yl)-5-[5-[4-[methyl-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]amino]piperidin-1-yl]-5-oxopentoxy]isoindole-1,3-dione
CID 134492773
2-(6-methylidene-2-oxopiperidin-3-yl)-5-[3-[4-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]pyrimidin-2-yl]prop-2-ynoxy]isoindole-1,3-dione
CID 167625144
2-(6-methylidene-2-oxopiperidin-3-yl)-5-[6-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]hex-2-ynoxy]isoindole-1,3-dione
CID 167681743

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-5-hydroxyisoindole-1,3-dione;2-(2,6-dioxopiperidin-3-yl)-5-[2-[3-[5-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxy-2-pyridinyl]prop-2-ynoxy]propoxy]isoindole-1,3-dione;2-[3-[5-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxy-2-pyridinyl]prop-2-ynoxy]propyl 4-methylbenzenesulfonate?
The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-5-hydroxyisoindole-1,3-dione;2-(2,6-dioxopiperidin-3-yl)-5-[2-[3-[5-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxy-2-pyridinyl]prop-2-ynoxy]propoxy]isoindole-1,3-dione;2-[3-[5-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxy-2-pyridinyl]prop-2-ynoxy]propyl 4-methylbenzenesulfonate (CID 167617786) is 2-(2,6-dioxopiperidin-3-yl)-5-hydroxyisoindole-1,3-dione;2-(2,6-dioxopiperidin-3-yl)-5-[2-[3-[5-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxy-2-pyridinyl]prop-2-ynoxy]propoxy]isoindole-1,3-dione;2-[3-[5-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxy-2-pyridinyl]prop-2-ynoxy]propyl 4-methylbenzenesulfonate.
What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-5-hydroxyisoindole-1,3-dione;2-(2,6-dioxopiperidin-3-yl)-5-[2-[3-[5-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxy-2-pyridinyl]prop-2-ynoxy]propoxy]isoindole-1,3-dione;2-[3-[5-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxy-2-pyridinyl]prop-2-ynoxy]propyl 4-methylbenzenesulfonate?
The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-5-hydroxyisoindole-1,3-dione;2-(2,6-dioxopiperidin-3-yl)-5-[2-[3-[5-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxy-2-pyridinyl]prop-2-ynoxy]propoxy]isoindole-1,3-dione;2-[3-[5-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxy-2-pyridinyl]prop-2-ynoxy]propyl 4-methylbenzenesulfonate is CC(COc1ccc2c(c1)C(=O)N(C1CCC(=O)NC1=O)C2=O)OCC#Cc1ccc(OC2CC(Oc3ccc(-c4ccc5c6cnccc6n(C)c5c4)cn3)C2)cn1.Cc1ccc(S(=O)(=O)OCC(C)OCC#Cc2ccc(OC3CC(Oc4ccc(-c5ccc6c7cnccc7n(C)c6c5)cn4)C3)cn2)cc1.O=C1CCC(N2C(=O)c3ccc(O)cc3C2=O)C(=O)N1.
What is the InChIKey of 2-(2,6-dioxopiperidin-3-yl)-5-hydroxyisoindole-1,3-dione;2-(2,6-dioxopiperidin-3-yl)-5-[2-[3-[5-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxy-2-pyridinyl]prop-2-ynoxy]propoxy]isoindole-1,3-dione;2-[3-[5-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxy-2-pyridinyl]prop-2-ynoxy]propyl 4-methylbenzenesulfonate?
The InChIKey is LZNSLCTYVWODRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H38N6O8.C39H36N4O6S.C13H10N2O5/c1-26(25-57-30-9-11-35-36(21-30)45(55)51(44(35)54)39-12-13-41(52)49-43(39)53)56-17-3-4-29-7-8-31(23-47-29)58-32-19-33(20-32)59-42-14-6-28(22-48-42)27-5-10-34-37-24-46-16-15-38(37)50(2)40(34)18-27;1-26-6-12-34(13-7-26)50(44,45)47-25-27(2)46-18-4-5-30-10-11-31(23-41-30)48-32-20-33(21-32)49-39-15-9-29(22-42-39)28-8-14-35-36-24-40-17-16-37(36)43(3)38(35)19-28;16-6-1-2-7-8(5-6)13(20)15(12(7)19)9-3-4-10(17)14-11(9)18/h5-11,14-16,18,21-24,26,32-33,39H,12-13,17,19-20,25H2,1-2H3,(H,49,52,53);6-17,19,22-24,27,32-33H,18,20-21,25H2,1-3H3;1-2,5,9,16H,3-4H2,(H,14,17,18).
What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-5-hydroxyisoindole-1,3-dione;2-(2,6-dioxopiperidin-3-yl)-5-[2-[3-[5-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxy-2-pyridinyl]prop-2-ynoxy]propoxy]isoindole-1,3-dione;2-[3-[5-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxy-2-pyridinyl]prop-2-ynoxy]propyl 4-methylbenzenesulfonate?
2-(2,6-dioxopiperidin-3-yl)-5-hydroxyisoindole-1,3-dione;2-(2,6-dioxopiperidin-3-yl)-5-[2-[3-[5-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxy-2-pyridinyl]prop-2-ynoxy]propoxy]isoindole-1,3-dione;2-[3-[5-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxy-2-pyridinyl]prop-2-ynoxy]propyl 4-methylbenzenesulfonate has a molecular weight of 1753.87 g/mol, XLogP of 11.85, 23 rotatable bonds, 3 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dioxopiperidin-3-yl)-5-hydroxyisoindole-1,3-dione;2-(2,6-dioxopiperidin-3-yl)-5-[2-[3-[5-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxy-2-pyridinyl]prop-2-ynoxy]propoxy]isoindole-1,3-dione;2-[3-[5-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxy-2-pyridinyl]prop-2-ynoxy]propyl 4-methylbenzenesulfonate is sourced from PubChem (CID 167617786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).