5-[[6-[1'-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]benzoyl]-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]-4-fluoro-2-methyl-N-propan-2-ylbenzamide

C68H73FN12O8 — CID 162482354

IUPAC5-[[6-[1'-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]benzoyl]-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]-4-fluoro-2-methyl-N-propan-2-ylbenzamide
SMILESCc1cc(F)c(Nc2nc(-c3ccc4c(c3)N(C3CC(N5CCCCC5)C3)C(=O)C43CCN(C(=O)c4ccc(C(=O)N5C6CCC5CN(c5ccc7c(c5)C(=O)N(C5CCC(=O)NC5=O)C7=O)C6)cc4)CC3)cc3ncn(C(C)C)c23)cc1C(=O)NC(C)C
InChIInChI=1S/C68H73FN12O8/c1-37(2)71-61(83)49-32-54(52(69)27-39(49)5)73-60-59-55(70-36-78(59)38(3)4)33-53(72-60)42-13-18-51-57(28-42)80(47-29-46(30-47)75-23-7-6-8-24-75)67(89)68(51)21-25-76(26-22-68)63(85)40-9-11-41(12-10-40)64(86)79-44-14-15-45(79)35-77(34-44)43-16-17-48-50(31-43)66(88)81(65(48)87)56-19-20-58(82)74-62(56)84/h9-13,16-18,27-28,31-33,36-38,44-47,56H,6-8,14-15,19-26,29-30,34-35H2,1-5H3,(H,71,83)(H,72,73)(H,74,82,84)
InChIKeyYJBKIVIVONTTIX-UHFFFAOYSA-N
MW1205.41 g/mol
LogP8.44
Rot. Bonds12

About 5-[[6-[1'-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]benzoyl]-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]-4-fluoro-2-methyl-N-propan-2-ylbenzamide

5-[[6-[1'-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]benzoyl]-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]-4-fluoro-2-methyl-N-propan-2-ylbenzamide (PubChem CID 162482354) has the molecular formula C68H73FN12O8 and a molecular weight of 1205.41 g/mol. Its IUPAC name is 5-[[6-[1'-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]benzoyl]-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]-4-fluoro-2-methyl-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name5-[[6-[1'-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]benzoyl]-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]-4-fluoro-2-methyl-N-propan-2-ylbenzamide
PubChem CID162482354
Molecular FormulaC68H73FN12O8
Molecular Weight1205.41 g/mol
Exact Mass1204.57
IUPAC Name5-[[6-[1'-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]benzoyl]-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]-4-fluoro-2-methyl-N-propan-2-ylbenzamide
SMILESCc1cc(F)c(Nc2nc(-c3ccc4c(c3)N(C3CC(N5CCCCC5)C3)C(=O)C43CCN(C(=O)c4ccc(C(=O)N5C6CCC5CN(c5ccc7c(c5)C(=O)N(C5CCC(=O)NC5=O)C7=O)C6)cc4)CC3)cc3ncn(C(C)C)c23)cc1C(=O)NC(C)C
InChIInChI=1S/C68H73FN12O8/c1-37(2)71-61(83)49-32-54(52(69)27-39(49)5)73-60-59-55(70-36-78(59)38(3)4)33-53(72-60)42-13-18-51-57(28-42)80(47-29-46(30-47)75-23-7-6-8-24-75)67(89)68(51)21-25-76(26-22-68)63(85)40-9-11-41(12-10-40)64(86)79-44-14-15-45(79)35-77(34-44)43-16-17-48-50(31-43)66(88)81(65(48)87)56-19-20-58(82)74-62(56)84/h9-13,16-18,27-28,31-33,36-38,44-47,56H,6-8,14-15,19-26,29-30,34-35H2,1-5H3,(H,71,83)(H,72,73)(H,74,82,84)
InChIKeyYJBKIVIVONTTIX-UHFFFAOYSA-N
XLogP8.44
TPSA222.80 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms89
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001205.41
LogP ≤ 58.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 5-[[6-[1'-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]benzoyl]-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]-4-fluoro-2-methyl-N-propan-2-ylbenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[[6-[1'-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]benzoyl]-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]-4-fluoro-2-methyl-N-propan-2-ylbenzamide?
The IUPAC name of 5-[[6-[1'-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]benzoyl]-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]-4-fluoro-2-methyl-N-propan-2-ylbenzamide (CID 162482354) is 5-[[6-[1'-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]benzoyl]-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]-4-fluoro-2-methyl-N-propan-2-ylbenzamide.
What is the SMILES notation for 5-[[6-[1'-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]benzoyl]-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]-4-fluoro-2-methyl-N-propan-2-ylbenzamide?
The canonical SMILES for 5-[[6-[1'-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]benzoyl]-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]-4-fluoro-2-methyl-N-propan-2-ylbenzamide is Cc1cc(F)c(Nc2nc(-c3ccc4c(c3)N(C3CC(N5CCCCC5)C3)C(=O)C43CCN(C(=O)c4ccc(C(=O)N5C6CCC5CN(c5ccc7c(c5)C(=O)N(C5CCC(=O)NC5=O)C7=O)C6)cc4)CC3)cc3ncn(C(C)C)c23)cc1C(=O)NC(C)C.
What is the InChIKey of 5-[[6-[1'-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]benzoyl]-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]-4-fluoro-2-methyl-N-propan-2-ylbenzamide?
The InChIKey is YJBKIVIVONTTIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H73FN12O8/c1-37(2)71-61(83)49-32-54(52(69)27-39(49)5)73-60-59-55(70-36-78(59)38(3)4)33-53(72-60)42-13-18-51-57(28-42)80(47-29-46(30-47)75-23-7-6-8-24-75)67(89)68(51)21-25-76(26-22-68)63(85)40-9-11-41(12-10-40)64(86)79-44-14-15-45(79)35-77(34-44)43-16-17-48-50(31-43)66(88)81(65(48)87)56-19-20-58(82)74-62(56)84/h9-13,16-18,27-28,31-33,36-38,44-47,56H,6-8,14-15,19-26,29-30,34-35H2,1-5H3,(H,71,83)(H,72,73)(H,74,82,84).
What are the key properties of 5-[[6-[1'-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]benzoyl]-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]-4-fluoro-2-methyl-N-propan-2-ylbenzamide?
5-[[6-[1'-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]benzoyl]-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]-4-fluoro-2-methyl-N-propan-2-ylbenzamide has a molecular weight of 1205.41 g/mol, XLogP of 8.44, 12 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[6-[1'-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]benzoyl]-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]-4-fluoro-2-methyl-N-propan-2-ylbenzamide is sourced from PubChem (CID 162482354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).