[1-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidine-4-carbonyl]piperidin-4-yl] 6-[4-[2-fluoro-4-methyl-5-(propan-2-ylcarbamoyl)anilino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-1'-carboxylate

C66H77FN12O9 — CID 162482370

IUPAC[1-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidine-4-carbonyl]piperidin-4-yl] 6-[4-[2-fluoro-4-methyl-5-(propan-2-ylcarbamoyl)anilino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-1'-carboxylate
SMILESCc1cc(F)c(Nc2nc(-c3ccc4c(c3)N(C3CC(N5CCCCC5)C3)C(=O)C43CCN(C(=O)OC4CCN(C(=O)C5CCN(c6ccc7c(c6)C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)CC4)CC3)cc3ncn(C(C)C)c23)cc1C(=O)NC(C)C
InChIInChI=1S/C66H77FN12O9/c1-37(2)69-59(81)47-34-52(50(67)29-39(47)5)71-58-57-53(68-36-77(57)38(3)4)35-51(70-58)41-9-12-49-55(30-41)78(44-31-43(32-44)73-21-7-6-8-22-73)64(86)66(49)19-27-76(28-20-66)65(87)88-45-17-25-75(26-18-45)61(83)40-15-23-74(24-16-40)42-10-11-46-48(33-42)63(85)79(62(46)84)54-13-14-56(80)72-60(54)82/h9-12,29-30,33-38,40,43-45,54H,6-8,13-28,31-32H2,1-5H3,(H,69,81)(H,70,71)(H,72,80,82)
InChIKeyHMROHUIFAXXPLT-UHFFFAOYSA-N
MW1201.41 g/mol
LogP8.15
Rot. Bonds12

About [1-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidine-4-carbonyl]piperidin-4-yl] 6-[4-[2-fluoro-4-methyl-5-(propan-2-ylcarbamoyl)anilino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-1'-carboxylate

[1-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidine-4-carbonyl]piperidin-4-yl] 6-[4-[2-fluoro-4-methyl-5-(propan-2-ylcarbamoyl)anilino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-1'-carboxylate (PubChem CID 162482370) has the molecular formula C66H77FN12O9 and a molecular weight of 1201.41 g/mol. Its IUPAC name is [1-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidine-4-carbonyl]piperidin-4-yl] 6-[4-[2-fluoro-4-methyl-5-(propan-2-ylcarbamoyl)anilino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-1'-carboxylate.

Molecular Properties

Compound Name[1-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidine-4-carbonyl]piperidin-4-yl] 6-[4-[2-fluoro-4-methyl-5-(propan-2-ylcarbamoyl)anilino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-1'-carboxylate
PubChem CID162482370
Molecular FormulaC66H77FN12O9
Molecular Weight1201.41 g/mol
Exact Mass1200.59
IUPAC Name[1-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidine-4-carbonyl]piperidin-4-yl] 6-[4-[2-fluoro-4-methyl-5-(propan-2-ylcarbamoyl)anilino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-1'-carboxylate
SMILESCc1cc(F)c(Nc2nc(-c3ccc4c(c3)N(C3CC(N5CCCCC5)C3)C(=O)C43CCN(C(=O)OC4CCN(C(=O)C5CCN(c6ccc7c(c6)C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)CC4)CC3)cc3ncn(C(C)C)c23)cc1C(=O)NC(C)C
InChIInChI=1S/C66H77FN12O9/c1-37(2)69-59(81)47-34-52(50(67)29-39(47)5)71-58-57-53(68-36-77(57)38(3)4)35-51(70-58)41-9-12-49-55(30-41)78(44-31-43(32-44)73-21-7-6-8-22-73)64(86)66(49)19-27-76(28-20-66)65(87)88-45-17-25-75(26-18-45)61(83)40-15-23-74(24-16-40)42-10-11-46-48(33-42)63(85)79(62(46)84)54-13-14-56(80)72-60(54)82/h9-12,29-30,33-38,40,43-45,54H,6-8,13-28,31-32H2,1-5H3,(H,69,81)(H,70,71)(H,72,80,82)
InChIKeyHMROHUIFAXXPLT-UHFFFAOYSA-N
XLogP8.15
TPSA232.03 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001201.41
LogP ≤ 58.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze [1-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidine-4-carbonyl]piperidin-4-yl] 6-[4-[2-fluoro-4-methyl-5-(propan-2-ylcarbamoyl)anilino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-1'-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [1-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidine-4-carbonyl]piperidin-4-yl] 6-[4-[2-fluoro-4-methyl-5-(propan-2-ylcarbamoyl)anilino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-1'-carboxylate?
The IUPAC name of [1-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidine-4-carbonyl]piperidin-4-yl] 6-[4-[2-fluoro-4-methyl-5-(propan-2-ylcarbamoyl)anilino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-1'-carboxylate (CID 162482370) is [1-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidine-4-carbonyl]piperidin-4-yl] 6-[4-[2-fluoro-4-methyl-5-(propan-2-ylcarbamoyl)anilino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-1'-carboxylate.
What is the SMILES notation for [1-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidine-4-carbonyl]piperidin-4-yl] 6-[4-[2-fluoro-4-methyl-5-(propan-2-ylcarbamoyl)anilino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-1'-carboxylate?
The canonical SMILES for [1-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidine-4-carbonyl]piperidin-4-yl] 6-[4-[2-fluoro-4-methyl-5-(propan-2-ylcarbamoyl)anilino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-1'-carboxylate is Cc1cc(F)c(Nc2nc(-c3ccc4c(c3)N(C3CC(N5CCCCC5)C3)C(=O)C43CCN(C(=O)OC4CCN(C(=O)C5CCN(c6ccc7c(c6)C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)CC4)CC3)cc3ncn(C(C)C)c23)cc1C(=O)NC(C)C.
What is the InChIKey of [1-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidine-4-carbonyl]piperidin-4-yl] 6-[4-[2-fluoro-4-methyl-5-(propan-2-ylcarbamoyl)anilino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-1'-carboxylate?
The InChIKey is HMROHUIFAXXPLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H77FN12O9/c1-37(2)69-59(81)47-34-52(50(67)29-39(47)5)71-58-57-53(68-36-77(57)38(3)4)35-51(70-58)41-9-12-49-55(30-41)78(44-31-43(32-44)73-21-7-6-8-22-73)64(86)66(49)19-27-76(28-20-66)65(87)88-45-17-25-75(26-18-45)61(83)40-15-23-74(24-16-40)42-10-11-46-48(33-42)63(85)79(62(46)84)54-13-14-56(80)72-60(54)82/h9-12,29-30,33-38,40,43-45,54H,6-8,13-28,31-32H2,1-5H3,(H,69,81)(H,70,71)(H,72,80,82).
What are the key properties of [1-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidine-4-carbonyl]piperidin-4-yl] 6-[4-[2-fluoro-4-methyl-5-(propan-2-ylcarbamoyl)anilino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-1'-carboxylate?
[1-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidine-4-carbonyl]piperidin-4-yl] 6-[4-[2-fluoro-4-methyl-5-(propan-2-ylcarbamoyl)anilino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-1'-carboxylate has a molecular weight of 1201.41 g/mol, XLogP of 8.15, 12 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidine-4-carbonyl]piperidin-4-yl] 6-[4-[2-fluoro-4-methyl-5-(propan-2-ylcarbamoyl)anilino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-1'-carboxylate is sourced from PubChem (CID 162482370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).