3-[6-[[4-[[4-[4-[3-amino-6-[3-[[4-[1-[1-[4-[9-(2,6-dioxopiperidin-3-yl)pyrido[2,3-b]indol-5-yl]cyclohexyl]piperidin-4-yl]pyrazol-4-yl]-6-(2-hydroxyphenyl)pyridazin-3-yl]amino]-2-hydroxyphenyl]pyridazin-4-yl]pyrazol-1-yl]piperidin-1-yl]methyl]triazol-1-yl]methyl]pyrido[2,3-b]indol-9-yl]piperidine-2,6-dione

C78H75N21O6 — CID 155408879

IUPAC3-[6-[[4-[[4-[4-[3-amino-6-[3-[[4-[1-[1-[4-[9-(2,6-dioxopiperidin-3-yl)pyrido[2,3-b]indol-5-yl]cyclohexyl]piperidin-4-yl]pyrazol-4-yl]-6-(2-hydroxyphenyl)pyridazin-3-yl]amino]-2-hydroxyphenyl]pyridazin-4-yl]pyrazol-1-yl]piperidin-1-yl]methyl]triazol-1-yl]methyl]pyrido[2,3-b]indol-9-yl]piperidine-2,6-dione
SMILESNc1nnc(-c2cccc(Nc3nnc(-c4ccccc4O)cc3-c3cnn(C4CCN(C5CCC(c6cccc7c6c6cccnc6n7C6CCC(=O)NC6=O)CC5)CC4)c3)c2O)cc1-c1cnn(C2CCN(Cc3cn(Cc4ccc5c(c4)c4cccnc4n5C4CCC(=O)NC4=O)nn3)CC2)c1
InChIInChI=1S/C78H75N21O6/c79-73-58(47-38-82-96(41-47)51-25-31-93(32-26-51)43-49-44-95(92-87-49)40-45-15-20-64-60(35-45)54-10-5-29-80-75(54)98(64)66-21-23-69(101)85-77(66)104)36-63(88-90-73)56-9-3-12-61(72(56)103)84-74-59(37-62(89-91-74)55-7-1-2-14-68(55)100)48-39-83-97(42-48)52-27-33-94(34-28-52)50-18-16-46(17-19-50)53-8-4-13-65-71(53)57-11-6-30-81-76(57)99(65)67-22-24-70(102)86-78(67)105/h1-15,20,29-30,35-39,41-42,44,46,50-52,66-67,100,103H,16-19,21-28,31-34,40,43H2,(H2,79,90)(H,84,91)(H,85,101,104)(H,86,102,105)
InChIKeyFMRMZIOLQCSRGR-UHFFFAOYSA-N
MW1402.60 g/mol
LogP10.87
Rot. Bonds16

About 3-[6-[[4-[[4-[4-[3-amino-6-[3-[[4-[1-[1-[4-[9-(2,6-dioxopiperidin-3-yl)pyrido[2,3-b]indol-5-yl]cyclohexyl]piperidin-4-yl]pyrazol-4-yl]-6-(2-hydroxyphenyl)pyridazin-3-yl]amino]-2-hydroxyphenyl]pyridazin-4-yl]pyrazol-1-yl]piperidin-1-yl]methyl]triazol-1-yl]methyl]pyrido[2,3-b]indol-9-yl]piperidine-2,6-dione

3-[6-[[4-[[4-[4-[3-amino-6-[3-[[4-[1-[1-[4-[9-(2,6-dioxopiperidin-3-yl)pyrido[2,3-b]indol-5-yl]cyclohexyl]piperidin-4-yl]pyrazol-4-yl]-6-(2-hydroxyphenyl)pyridazin-3-yl]amino]-2-hydroxyphenyl]pyridazin-4-yl]pyrazol-1-yl]piperidin-1-yl]methyl]triazol-1-yl]methyl]pyrido[2,3-b]indol-9-yl]piperidine-2,6-dione (PubChem CID 155408879) has the molecular formula C78H75N21O6 and a molecular weight of 1402.60 g/mol. Its IUPAC name is 3-[6-[[4-[[4-[4-[3-amino-6-[3-[[4-[1-[1-[4-[9-(2,6-dioxopiperidin-3-yl)pyrido[2,3-b]indol-5-yl]cyclohexyl]piperidin-4-yl]pyrazol-4-yl]-6-(2-hydroxyphenyl)pyridazin-3-yl]amino]-2-hydroxyphenyl]pyridazin-4-yl]pyrazol-1-yl]piperidin-1-yl]methyl]triazol-1-yl]methyl]pyrido[2,3-b]indol-9-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[6-[[4-[[4-[4-[3-amino-6-[3-[[4-[1-[1-[4-[9-(2,6-dioxopiperidin-3-yl)pyrido[2,3-b]indol-5-yl]cyclohexyl]piperidin-4-yl]pyrazol-4-yl]-6-(2-hydroxyphenyl)pyridazin-3-yl]amino]-2-hydroxyphenyl]pyridazin-4-yl]pyrazol-1-yl]piperidin-1-yl]methyl]triazol-1-yl]methyl]pyrido[2,3-b]indol-9-yl]piperidine-2,6-dione
PubChem CID155408879
Molecular FormulaC78H75N21O6
Molecular Weight1402.60 g/mol
Exact Mass1401.62
IUPAC Name3-[6-[[4-[[4-[4-[3-amino-6-[3-[[4-[1-[1-[4-[9-(2,6-dioxopiperidin-3-yl)pyrido[2,3-b]indol-5-yl]cyclohexyl]piperidin-4-yl]pyrazol-4-yl]-6-(2-hydroxyphenyl)pyridazin-3-yl]amino]-2-hydroxyphenyl]pyridazin-4-yl]pyrazol-1-yl]piperidin-1-yl]methyl]triazol-1-yl]methyl]pyrido[2,3-b]indol-9-yl]piperidine-2,6-dione
SMILESNc1nnc(-c2cccc(Nc3nnc(-c4ccccc4O)cc3-c3cnn(C4CCN(C5CCC(c6cccc7c6c6cccnc6n7C6CCC(=O)NC6=O)CC5)CC4)c3)c2O)cc1-c1cnn(C2CCN(Cc3cn(Cc4ccc5c(c4)c4cccnc4n5C4CCC(=O)NC4=O)nn3)CC2)c1
InChIInChI=1S/C78H75N21O6/c79-73-58(47-38-82-96(41-47)51-25-31-93(32-26-51)43-49-44-95(92-87-49)40-45-15-20-64-60(35-45)54-10-5-29-80-75(54)98(64)66-21-23-69(101)85-77(66)104)36-63(88-90-73)56-9-3-12-61(72(56)103)84-74-59(37-62(89-91-74)55-7-1-2-14-68(55)100)48-39-83-97(42-48)52-27-33-94(34-28-52)50-18-16-46(17-19-50)53-8-4-13-65-71(53)57-11-6-30-81-76(57)99(65)67-22-24-70(102)86-78(67)105/h1-15,20,29-30,35-39,41-42,44,46,50-52,66-67,100,103H,16-19,21-28,31-34,40,43H2,(H2,79,90)(H,84,91)(H,85,101,104)(H,86,102,105)
InChIKeyFMRMZIOLQCSRGR-UHFFFAOYSA-N
XLogP10.87
TPSA330.88 Ų
H-Bond Donors6
H-Bond Acceptors25
Rotatable Bonds16
Heavy Atoms105
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001402.60
LogP ≤ 510.87
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

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

Analyze 3-[6-[[4-[[4-[4-[3-amino-6-[3-[[4-[1-[1-[4-[9-(2,6-dioxopiperidin-3-yl)pyrido[2,3-b]indol-5-yl]cyclohexyl]piperidin-4-yl]pyrazol-4-yl]-6-(2-hydroxyphenyl)pyridazin-3-yl]amino]-2-hydroxyphenyl]pyridazin-4-yl]pyrazol-1-yl]piperidin-1-yl]methyl]triazol-1-yl]methyl]pyrido[2,3-b]indol-9-yl]piperidine-2,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[[4-[[4-[4-[3-amino-6-[3-[[4-[1-[1-[4-[9-(2,6-dioxopiperidin-3-yl)pyrido[2,3-b]indol-5-yl]cyclohexyl]piperidin-4-yl]pyrazol-4-yl]-6-(2-hydroxyphenyl)pyridazin-3-yl]amino]-2-hydroxyphenyl]pyridazin-4-yl]pyrazol-1-yl]piperidin-1-yl]methyl]triazol-1-yl]methyl]pyrido[2,3-b]indol-9-yl]piperidine-2,6-dione?
The IUPAC name of 3-[6-[[4-[[4-[4-[3-amino-6-[3-[[4-[1-[1-[4-[9-(2,6-dioxopiperidin-3-yl)pyrido[2,3-b]indol-5-yl]cyclohexyl]piperidin-4-yl]pyrazol-4-yl]-6-(2-hydroxyphenyl)pyridazin-3-yl]amino]-2-hydroxyphenyl]pyridazin-4-yl]pyrazol-1-yl]piperidin-1-yl]methyl]triazol-1-yl]methyl]pyrido[2,3-b]indol-9-yl]piperidine-2,6-dione (CID 155408879) is 3-[6-[[4-[[4-[4-[3-amino-6-[3-[[4-[1-[1-[4-[9-(2,6-dioxopiperidin-3-yl)pyrido[2,3-b]indol-5-yl]cyclohexyl]piperidin-4-yl]pyrazol-4-yl]-6-(2-hydroxyphenyl)pyridazin-3-yl]amino]-2-hydroxyphenyl]pyridazin-4-yl]pyrazol-1-yl]piperidin-1-yl]methyl]triazol-1-yl]methyl]pyrido[2,3-b]indol-9-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[6-[[4-[[4-[4-[3-amino-6-[3-[[4-[1-[1-[4-[9-(2,6-dioxopiperidin-3-yl)pyrido[2,3-b]indol-5-yl]cyclohexyl]piperidin-4-yl]pyrazol-4-yl]-6-(2-hydroxyphenyl)pyridazin-3-yl]amino]-2-hydroxyphenyl]pyridazin-4-yl]pyrazol-1-yl]piperidin-1-yl]methyl]triazol-1-yl]methyl]pyrido[2,3-b]indol-9-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[6-[[4-[[4-[4-[3-amino-6-[3-[[4-[1-[1-[4-[9-(2,6-dioxopiperidin-3-yl)pyrido[2,3-b]indol-5-yl]cyclohexyl]piperidin-4-yl]pyrazol-4-yl]-6-(2-hydroxyphenyl)pyridazin-3-yl]amino]-2-hydroxyphenyl]pyridazin-4-yl]pyrazol-1-yl]piperidin-1-yl]methyl]triazol-1-yl]methyl]pyrido[2,3-b]indol-9-yl]piperidine-2,6-dione is Nc1nnc(-c2cccc(Nc3nnc(-c4ccccc4O)cc3-c3cnn(C4CCN(C5CCC(c6cccc7c6c6cccnc6n7C6CCC(=O)NC6=O)CC5)CC4)c3)c2O)cc1-c1cnn(C2CCN(Cc3cn(Cc4ccc5c(c4)c4cccnc4n5C4CCC(=O)NC4=O)nn3)CC2)c1.
What is the InChIKey of 3-[6-[[4-[[4-[4-[3-amino-6-[3-[[4-[1-[1-[4-[9-(2,6-dioxopiperidin-3-yl)pyrido[2,3-b]indol-5-yl]cyclohexyl]piperidin-4-yl]pyrazol-4-yl]-6-(2-hydroxyphenyl)pyridazin-3-yl]amino]-2-hydroxyphenyl]pyridazin-4-yl]pyrazol-1-yl]piperidin-1-yl]methyl]triazol-1-yl]methyl]pyrido[2,3-b]indol-9-yl]piperidine-2,6-dione?
The InChIKey is FMRMZIOLQCSRGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H75N21O6/c79-73-58(47-38-82-96(41-47)51-25-31-93(32-26-51)43-49-44-95(92-87-49)40-45-15-20-64-60(35-45)54-10-5-29-80-75(54)98(64)66-21-23-69(101)85-77(66)104)36-63(88-90-73)56-9-3-12-61(72(56)103)84-74-59(37-62(89-91-74)55-7-1-2-14-68(55)100)48-39-83-97(42-48)52-27-33-94(34-28-52)50-18-16-46(17-19-50)53-8-4-13-65-71(53)57-11-6-30-81-76(57)99(65)67-22-24-70(102)86-78(67)105/h1-15,20,29-30,35-39,41-42,44,46,50-52,66-67,100,103H,16-19,21-28,31-34,40,43H2,(H2,79,90)(H,84,91)(H,85,101,104)(H,86,102,105).
What are the key properties of 3-[6-[[4-[[4-[4-[3-amino-6-[3-[[4-[1-[1-[4-[9-(2,6-dioxopiperidin-3-yl)pyrido[2,3-b]indol-5-yl]cyclohexyl]piperidin-4-yl]pyrazol-4-yl]-6-(2-hydroxyphenyl)pyridazin-3-yl]amino]-2-hydroxyphenyl]pyridazin-4-yl]pyrazol-1-yl]piperidin-1-yl]methyl]triazol-1-yl]methyl]pyrido[2,3-b]indol-9-yl]piperidine-2,6-dione?
3-[6-[[4-[[4-[4-[3-amino-6-[3-[[4-[1-[1-[4-[9-(2,6-dioxopiperidin-3-yl)pyrido[2,3-b]indol-5-yl]cyclohexyl]piperidin-4-yl]pyrazol-4-yl]-6-(2-hydroxyphenyl)pyridazin-3-yl]amino]-2-hydroxyphenyl]pyridazin-4-yl]pyrazol-1-yl]piperidin-1-yl]methyl]triazol-1-yl]methyl]pyrido[2,3-b]indol-9-yl]piperidine-2,6-dione has a molecular weight of 1402.60 g/mol, XLogP of 10.87, 16 rotatable bonds, 6 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[[4-[[4-[4-[3-amino-6-[3-[[4-[1-[1-[4-[9-(2,6-dioxopiperidin-3-yl)pyrido[2,3-b]indol-5-yl]cyclohexyl]piperidin-4-yl]pyrazol-4-yl]-6-(2-hydroxyphenyl)pyridazin-3-yl]amino]-2-hydroxyphenyl]pyridazin-4-yl]pyrazol-1-yl]piperidin-1-yl]methyl]triazol-1-yl]methyl]pyrido[2,3-b]indol-9-yl]piperidine-2,6-dione is sourced from PubChem (CID 155408879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).