3-[4-[4-[2-[1-[[4-[2-[[4-[2-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-4-yl]ethyl]-1-[[2-fluoro-6-methoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]piperidin-3-yl]methyl]-1-oxo-2,7-naphthyridin-4-yl]-2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]ethyl]piperidin-1-yl]anilino]piperidine-2,6-dione

C80H90F4N12O8 — CID 166729970

IUPAC3-[4-[4-[2-[1-[[4-[2-[[4-[2-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-4-yl]ethyl]-1-[[2-fluoro-6-methoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]piperidin-3-yl]methyl]-1-oxo-2,7-naphthyridin-4-yl]-2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]ethyl]piperidin-1-yl]anilino]piperidine-2,6-dione
SMILESCOc1cc(-c2cn(C)c(=O)c3cnccc23)cc(F)c1CN1CCC(CCC2CCN(c3ccc(NC4CCC(=O)NC4=O)cc3)CC2)C(Cn2cc(-c3ccc(CN4CCC(CCC5CCN(c6ccc(NC7CCC(=O)NC7=O)cc6)CC5)CC4)c(OC(F)(F)F)c3)c3ccncc3c2=O)C1
InChIInChI=1S/C80H90F4N12O8/c1-91-47-66(62-21-30-85-42-64(62)78(91)101)56-39-69(81)68(73(41-56)103-2)48-93-34-29-53(6-5-52-27-37-95(38-28-52)61-15-11-59(12-16-61)88-71-18-20-75(98)90-77(71)100)57(45-93)46-96-49-67(63-22-31-86-43-65(63)79(96)102)54-7-8-55(72(40-54)104-80(82,83)84)44-92-32-23-50(24-33-92)3-4-51-25-35-94(36-26-51)60-13-9-58(10-14-60)87-70-17-19-74(97)89-76(70)99/h7-16,21-22,30-31,39-43,47,49-53,57,70-71,87-88H,3-6,17-20,23-29,32-38,44-46,48H2,1-2H3,(H,89,97,99)(H,90,98,100)
InChIKeyZPTXIIGFBYPARP-UHFFFAOYSA-N
MW1423.67 g/mol
LogP12.20
Rot. Bonds22

About 3-[4-[4-[2-[1-[[4-[2-[[4-[2-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-4-yl]ethyl]-1-[[2-fluoro-6-methoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]piperidin-3-yl]methyl]-1-oxo-2,7-naphthyridin-4-yl]-2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]ethyl]piperidin-1-yl]anilino]piperidine-2,6-dione

3-[4-[4-[2-[1-[[4-[2-[[4-[2-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-4-yl]ethyl]-1-[[2-fluoro-6-methoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]piperidin-3-yl]methyl]-1-oxo-2,7-naphthyridin-4-yl]-2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]ethyl]piperidin-1-yl]anilino]piperidine-2,6-dione (PubChem CID 166729970) has the molecular formula C80H90F4N12O8 and a molecular weight of 1423.67 g/mol. Its IUPAC name is 3-[4-[4-[2-[1-[[4-[2-[[4-[2-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-4-yl]ethyl]-1-[[2-fluoro-6-methoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]piperidin-3-yl]methyl]-1-oxo-2,7-naphthyridin-4-yl]-2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]ethyl]piperidin-1-yl]anilino]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[4-[4-[2-[1-[[4-[2-[[4-[2-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-4-yl]ethyl]-1-[[2-fluoro-6-methoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]piperidin-3-yl]methyl]-1-oxo-2,7-naphthyridin-4-yl]-2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]ethyl]piperidin-1-yl]anilino]piperidine-2,6-dione
PubChem CID166729970
Molecular FormulaC80H90F4N12O8
Molecular Weight1423.67 g/mol
Exact Mass1422.69
IUPAC Name3-[4-[4-[2-[1-[[4-[2-[[4-[2-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-4-yl]ethyl]-1-[[2-fluoro-6-methoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]piperidin-3-yl]methyl]-1-oxo-2,7-naphthyridin-4-yl]-2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]ethyl]piperidin-1-yl]anilino]piperidine-2,6-dione
SMILESCOc1cc(-c2cn(C)c(=O)c3cnccc23)cc(F)c1CN1CCC(CCC2CCN(c3ccc(NC4CCC(=O)NC4=O)cc3)CC2)C(Cn2cc(-c3ccc(CN4CCC(CCC5CCN(c6ccc(NC7CCC(=O)NC7=O)cc6)CC5)CC4)c(OC(F)(F)F)c3)c3ccncc3c2=O)C1
InChIInChI=1S/C80H90F4N12O8/c1-91-47-66(62-21-30-85-42-64(62)78(91)101)56-39-69(81)68(73(41-56)103-2)48-93-34-29-53(6-5-52-27-37-95(38-28-52)61-15-11-59(12-16-61)88-71-18-20-75(98)90-77(71)100)57(45-93)46-96-49-67(63-22-31-86-43-65(63)79(96)102)54-7-8-55(72(40-54)104-80(82,83)84)44-92-32-23-50(24-33-92)3-4-51-25-35-94(36-26-51)60-13-9-58(10-14-60)87-70-17-19-74(97)89-76(70)99/h7-16,21-22,30-31,39-43,47,49-53,57,70-71,87-88H,3-6,17-20,23-29,32-38,44-46,48H2,1-2H3,(H,89,97,99)(H,90,98,100)
InChIKeyZPTXIIGFBYPARP-UHFFFAOYSA-N
XLogP12.20
TPSA217.60 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds22
Heavy Atoms104
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001423.67
LogP ≤ 512.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 3-[4-[4-[2-[1-[[4-[2-[[4-[2-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-4-yl]ethyl]-1-[[2-fluoro-6-methoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]piperidin-3-yl]methyl]-1-oxo-2,7-naphthyridin-4-yl]-2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]ethyl]piperidin-1-yl]anilino]piperidine-2,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[2-[1-[[4-[2-[[4-[2-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-4-yl]ethyl]-1-[[2-fluoro-6-methoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]piperidin-3-yl]methyl]-1-oxo-2,7-naphthyridin-4-yl]-2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]ethyl]piperidin-1-yl]anilino]piperidine-2,6-dione?
The IUPAC name of 3-[4-[4-[2-[1-[[4-[2-[[4-[2-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-4-yl]ethyl]-1-[[2-fluoro-6-methoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]piperidin-3-yl]methyl]-1-oxo-2,7-naphthyridin-4-yl]-2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]ethyl]piperidin-1-yl]anilino]piperidine-2,6-dione (CID 166729970) is 3-[4-[4-[2-[1-[[4-[2-[[4-[2-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-4-yl]ethyl]-1-[[2-fluoro-6-methoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]piperidin-3-yl]methyl]-1-oxo-2,7-naphthyridin-4-yl]-2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]ethyl]piperidin-1-yl]anilino]piperidine-2,6-dione.
What is the SMILES notation for 3-[4-[4-[2-[1-[[4-[2-[[4-[2-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-4-yl]ethyl]-1-[[2-fluoro-6-methoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]piperidin-3-yl]methyl]-1-oxo-2,7-naphthyridin-4-yl]-2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]ethyl]piperidin-1-yl]anilino]piperidine-2,6-dione?
The canonical SMILES for 3-[4-[4-[2-[1-[[4-[2-[[4-[2-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-4-yl]ethyl]-1-[[2-fluoro-6-methoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]piperidin-3-yl]methyl]-1-oxo-2,7-naphthyridin-4-yl]-2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]ethyl]piperidin-1-yl]anilino]piperidine-2,6-dione is COc1cc(-c2cn(C)c(=O)c3cnccc23)cc(F)c1CN1CCC(CCC2CCN(c3ccc(NC4CCC(=O)NC4=O)cc3)CC2)C(Cn2cc(-c3ccc(CN4CCC(CCC5CCN(c6ccc(NC7CCC(=O)NC7=O)cc6)CC5)CC4)c(OC(F)(F)F)c3)c3ccncc3c2=O)C1.
What is the InChIKey of 3-[4-[4-[2-[1-[[4-[2-[[4-[2-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-4-yl]ethyl]-1-[[2-fluoro-6-methoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]piperidin-3-yl]methyl]-1-oxo-2,7-naphthyridin-4-yl]-2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]ethyl]piperidin-1-yl]anilino]piperidine-2,6-dione?
The InChIKey is ZPTXIIGFBYPARP-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H90F4N12O8/c1-91-47-66(62-21-30-85-42-64(62)78(91)101)56-39-69(81)68(73(41-56)103-2)48-93-34-29-53(6-5-52-27-37-95(38-28-52)61-15-11-59(12-16-61)88-71-18-20-75(98)90-77(71)100)57(45-93)46-96-49-67(63-22-31-86-43-65(63)79(96)102)54-7-8-55(72(40-54)104-80(82,83)84)44-92-32-23-50(24-33-92)3-4-51-25-35-94(36-26-51)60-13-9-58(10-14-60)87-70-17-19-74(97)89-76(70)99/h7-16,21-22,30-31,39-43,47,49-53,57,70-71,87-88H,3-6,17-20,23-29,32-38,44-46,48H2,1-2H3,(H,89,97,99)(H,90,98,100).
What are the key properties of 3-[4-[4-[2-[1-[[4-[2-[[4-[2-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-4-yl]ethyl]-1-[[2-fluoro-6-methoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]piperidin-3-yl]methyl]-1-oxo-2,7-naphthyridin-4-yl]-2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]ethyl]piperidin-1-yl]anilino]piperidine-2,6-dione?
3-[4-[4-[2-[1-[[4-[2-[[4-[2-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-4-yl]ethyl]-1-[[2-fluoro-6-methoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]piperidin-3-yl]methyl]-1-oxo-2,7-naphthyridin-4-yl]-2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]ethyl]piperidin-1-yl]anilino]piperidine-2,6-dione has a molecular weight of 1423.67 g/mol, XLogP of 12.20, 22 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-[2-[1-[[4-[2-[[4-[2-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-4-yl]ethyl]-1-[[2-fluoro-6-methoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]piperidin-3-yl]methyl]-1-oxo-2,7-naphthyridin-4-yl]-2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]ethyl]piperidin-1-yl]anilino]piperidine-2,6-dione is sourced from PubChem (CID 166729970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).