6-[4-[[4-[2-[1-[3-(8-cyanoquinolin-5-yl)oxy-2,2,4,4-tetramethylcyclobutyl]-2,6-dioxopiperidin-3-yl]-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]pyridine-3-carboxamide

C47H50FN9O6 — CID 155640131

IUPAC6-[4-[[4-[2-[1-[3-(8-cyanoquinolin-5-yl)oxy-2,2,4,4-tetramethylcyclobutyl]-2,6-dioxopiperidin-3-yl]-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]pyridine-3-carboxamide
SMILESCC1(C)C(Oc2ccc(C#N)c3ncccc23)C(C)(C)C1N1C(=O)CCC(N2C(=O)c3cc(F)c(N4CCN(CC5CCN(c6ccc(C(N)=O)cn6)CC5)CC4)cc3C2=O)C1=O
InChIInChI=1S/C47H50FN9O6/c1-46(2)44(47(3,4)45(46)63-36-10-7-28(24-49)39-30(36)6-5-15-51-39)57-38(58)12-9-34(43(57)62)56-41(60)31-22-33(48)35(23-32(31)42(56)61)54-20-18-53(19-21-54)26-27-13-16-55(17-14-27)37-11-8-29(25-52-37)40(50)59/h5-8,10-11,15,22-23,25,27,34,44-45H,9,12-14,16-21,26H2,1-4H3,(H2,50,59)
InChIKeyUYKCLLRJPUXJBB-UHFFFAOYSA-N
MW855.97 g/mol
LogP4.77
Rot. Bonds9

About 6-[4-[[4-[2-[1-[3-(8-cyanoquinolin-5-yl)oxy-2,2,4,4-tetramethylcyclobutyl]-2,6-dioxopiperidin-3-yl]-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]pyridine-3-carboxamide

6-[4-[[4-[2-[1-[3-(8-cyanoquinolin-5-yl)oxy-2,2,4,4-tetramethylcyclobutyl]-2,6-dioxopiperidin-3-yl]-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]pyridine-3-carboxamide (PubChem CID 155640131) has the molecular formula C47H50FN9O6 and a molecular weight of 855.97 g/mol. Its IUPAC name is 6-[4-[[4-[2-[1-[3-(8-cyanoquinolin-5-yl)oxy-2,2,4,4-tetramethylcyclobutyl]-2,6-dioxopiperidin-3-yl]-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-[4-[[4-[2-[1-[3-(8-cyanoquinolin-5-yl)oxy-2,2,4,4-tetramethylcyclobutyl]-2,6-dioxopiperidin-3-yl]-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]pyridine-3-carboxamide
PubChem CID155640131
Molecular FormulaC47H50FN9O6
Molecular Weight855.97 g/mol
Exact Mass855.39
IUPAC Name6-[4-[[4-[2-[1-[3-(8-cyanoquinolin-5-yl)oxy-2,2,4,4-tetramethylcyclobutyl]-2,6-dioxopiperidin-3-yl]-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]pyridine-3-carboxamide
SMILESCC1(C)C(Oc2ccc(C#N)c3ncccc23)C(C)(C)C1N1C(=O)CCC(N2C(=O)c3cc(F)c(N4CCN(CC5CCN(c6ccc(C(N)=O)cn6)CC5)CC4)cc3C2=O)C1=O
InChIInChI=1S/C47H50FN9O6/c1-46(2)44(47(3,4)45(46)63-36-10-7-28(24-49)39-30(36)6-5-15-51-39)57-38(58)12-9-34(43(57)62)56-41(60)31-22-33(48)35(23-32(31)42(56)61)54-20-18-53(19-21-54)26-27-13-16-55(17-14-27)37-11-8-29(25-52-37)40(50)59/h5-8,10-11,15,22-23,25,27,34,44-45H,9,12-14,16-21,26H2,1-4H3,(H2,50,59)
InChIKeyUYKCLLRJPUXJBB-UHFFFAOYSA-N
XLogP4.77
TPSA186.37 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500855.97
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 6-[4-[[4-[2-[1-[3-(8-cyanoquinolin-5-yl)oxy-2,2,4,4-tetramethylcyclobutyl]-2,6-dioxopiperidin-3-yl]-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]pyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[[4-[2-[1-[3-(8-cyanoquinolin-5-yl)oxy-2,2,4,4-tetramethylcyclobutyl]-2,6-dioxopiperidin-3-yl]-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]pyridine-3-carboxamide?
The IUPAC name of 6-[4-[[4-[2-[1-[3-(8-cyanoquinolin-5-yl)oxy-2,2,4,4-tetramethylcyclobutyl]-2,6-dioxopiperidin-3-yl]-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]pyridine-3-carboxamide (CID 155640131) is 6-[4-[[4-[2-[1-[3-(8-cyanoquinolin-5-yl)oxy-2,2,4,4-tetramethylcyclobutyl]-2,6-dioxopiperidin-3-yl]-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]pyridine-3-carboxamide.
What is the SMILES notation for 6-[4-[[4-[2-[1-[3-(8-cyanoquinolin-5-yl)oxy-2,2,4,4-tetramethylcyclobutyl]-2,6-dioxopiperidin-3-yl]-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]pyridine-3-carboxamide?
The canonical SMILES for 6-[4-[[4-[2-[1-[3-(8-cyanoquinolin-5-yl)oxy-2,2,4,4-tetramethylcyclobutyl]-2,6-dioxopiperidin-3-yl]-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]pyridine-3-carboxamide is CC1(C)C(Oc2ccc(C#N)c3ncccc23)C(C)(C)C1N1C(=O)CCC(N2C(=O)c3cc(F)c(N4CCN(CC5CCN(c6ccc(C(N)=O)cn6)CC5)CC4)cc3C2=O)C1=O.
What is the InChIKey of 6-[4-[[4-[2-[1-[3-(8-cyanoquinolin-5-yl)oxy-2,2,4,4-tetramethylcyclobutyl]-2,6-dioxopiperidin-3-yl]-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]pyridine-3-carboxamide?
The InChIKey is UYKCLLRJPUXJBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H50FN9O6/c1-46(2)44(47(3,4)45(46)63-36-10-7-28(24-49)39-30(36)6-5-15-51-39)57-38(58)12-9-34(43(57)62)56-41(60)31-22-33(48)35(23-32(31)42(56)61)54-20-18-53(19-21-54)26-27-13-16-55(17-14-27)37-11-8-29(25-52-37)40(50)59/h5-8,10-11,15,22-23,25,27,34,44-45H,9,12-14,16-21,26H2,1-4H3,(H2,50,59).
What are the key properties of 6-[4-[[4-[2-[1-[3-(8-cyanoquinolin-5-yl)oxy-2,2,4,4-tetramethylcyclobutyl]-2,6-dioxopiperidin-3-yl]-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]pyridine-3-carboxamide?
6-[4-[[4-[2-[1-[3-(8-cyanoquinolin-5-yl)oxy-2,2,4,4-tetramethylcyclobutyl]-2,6-dioxopiperidin-3-yl]-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]pyridine-3-carboxamide has a molecular weight of 855.97 g/mol, XLogP of 4.77, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[[4-[2-[1-[3-(8-cyanoquinolin-5-yl)oxy-2,2,4,4-tetramethylcyclobutyl]-2,6-dioxopiperidin-3-yl]-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 155640131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).