2-(2,6-dioxopiperidin-3-yl)-5-[4-[4-[[6-[4-[2-fluoro-5-[hydroxy-(propan-2-ylamino)methyl]-4-methylanilino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-1'-yl]methyl]benzoyl]piperazin-1-yl]isoindole-1,3-dione

C66H75FN12O7 — CID 170132996

IUPAC2-(2,6-dioxopiperidin-3-yl)-5-[4-[4-[[6-[4-[2-fluoro-5-[hydroxy-(propan-2-ylamino)methyl]-4-methylanilino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-1'-yl]methyl]benzoyl]piperazin-1-yl]isoindole-1,3-dione
SMILESCc1cc(F)c(Nc2nc(-c3ccc4c(c3)N(C3CC(N5CCCCC5)C3)C(=O)C43CCN(Cc4ccc(C(=O)N5CCN(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/C66H75FN12O7/c1-38(2)69-60(81)48-34-53(51(67)29-40(48)5)71-59-58-54(68-37-77(58)39(3)4)35-52(70-59)43-13-16-50-56(30-43)78(46-31-45(32-46)74-21-7-6-8-22-74)65(86)66(50)19-23-73(24-20-66)36-41-9-11-42(12-10-41)62(83)76-27-25-75(26-28-76)44-14-15-47-49(33-44)64(85)79(63(47)84)55-17-18-57(80)72-61(55)82/h9-16,29-30,33-35,37-39,45-46,55,60,69,81H,6-8,17-28,31-32,36H2,1-5H3,(H,70,71)(H,72,80,82)
InChIKeyYFUNWWRJKIDZTF-UHFFFAOYSA-N
MW1167.40 g/mol
LogP8.12
Rot. Bonds14

About 2-(2,6-dioxopiperidin-3-yl)-5-[4-[4-[[6-[4-[2-fluoro-5-[hydroxy-(propan-2-ylamino)methyl]-4-methylanilino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-1'-yl]methyl]benzoyl]piperazin-1-yl]isoindole-1,3-dione

2-(2,6-dioxopiperidin-3-yl)-5-[4-[4-[[6-[4-[2-fluoro-5-[hydroxy-(propan-2-ylamino)methyl]-4-methylanilino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-1'-yl]methyl]benzoyl]piperazin-1-yl]isoindole-1,3-dione (PubChem CID 170132996) has the molecular formula C66H75FN12O7 and a molecular weight of 1167.40 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-5-[4-[4-[[6-[4-[2-fluoro-5-[hydroxy-(propan-2-ylamino)methyl]-4-methylanilino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-1'-yl]methyl]benzoyl]piperazin-1-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-(2,6-dioxopiperidin-3-yl)-5-[4-[4-[[6-[4-[2-fluoro-5-[hydroxy-(propan-2-ylamino)methyl]-4-methylanilino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-1'-yl]methyl]benzoyl]piperazin-1-yl]isoindole-1,3-dione
PubChem CID170132996
Molecular FormulaC66H75FN12O7
Molecular Weight1167.40 g/mol
Exact Mass1166.59
IUPAC Name2-(2,6-dioxopiperidin-3-yl)-5-[4-[4-[[6-[4-[2-fluoro-5-[hydroxy-(propan-2-ylamino)methyl]-4-methylanilino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-1'-yl]methyl]benzoyl]piperazin-1-yl]isoindole-1,3-dione
SMILESCc1cc(F)c(Nc2nc(-c3ccc4c(c3)N(C3CC(N5CCCCC5)C3)C(=O)C43CCN(Cc4ccc(C(=O)N5CCN(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/C66H75FN12O7/c1-38(2)69-60(81)48-34-53(51(67)29-40(48)5)71-59-58-54(68-37-77(58)39(3)4)35-52(70-59)43-13-16-50-56(30-43)78(46-31-45(32-46)74-21-7-6-8-22-74)65(86)66(50)19-23-73(24-20-66)36-41-9-11-42(12-10-41)62(83)76-27-25-75(26-28-76)44-14-15-47-49(33-44)64(85)79(63(47)84)55-17-18-57(80)72-61(55)82/h9-16,29-30,33-35,37-39,45-46,55,60,69,81H,6-8,17-28,31-32,36H2,1-5H3,(H,70,71)(H,72,80,82)
InChIKeyYFUNWWRJKIDZTF-UHFFFAOYSA-N
XLogP8.12
TPSA208.89 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds14
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001167.40
LogP ≤ 58.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 2-(2,6-dioxopiperidin-3-yl)-5-[4-[4-[[6-[4-[2-fluoro-5-[hydroxy-(propan-2-ylamino)methyl]-4-methylanilino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-1'-yl]methyl]benzoyl]piperazin-1-yl]isoindole-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-5-[4-[4-[[6-[4-[2-fluoro-5-[hydroxy-(propan-2-ylamino)methyl]-4-methylanilino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-1'-yl]methyl]benzoyl]piperazin-1-yl]isoindole-1,3-dione?
The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-5-[4-[4-[[6-[4-[2-fluoro-5-[hydroxy-(propan-2-ylamino)methyl]-4-methylanilino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-1'-yl]methyl]benzoyl]piperazin-1-yl]isoindole-1,3-dione (CID 170132996) is 2-(2,6-dioxopiperidin-3-yl)-5-[4-[4-[[6-[4-[2-fluoro-5-[hydroxy-(propan-2-ylamino)methyl]-4-methylanilino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-1'-yl]methyl]benzoyl]piperazin-1-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-5-[4-[4-[[6-[4-[2-fluoro-5-[hydroxy-(propan-2-ylamino)methyl]-4-methylanilino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-1'-yl]methyl]benzoyl]piperazin-1-yl]isoindole-1,3-dione?
The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-5-[4-[4-[[6-[4-[2-fluoro-5-[hydroxy-(propan-2-ylamino)methyl]-4-methylanilino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-1'-yl]methyl]benzoyl]piperazin-1-yl]isoindole-1,3-dione is Cc1cc(F)c(Nc2nc(-c3ccc4c(c3)N(C3CC(N5CCCCC5)C3)C(=O)C43CCN(Cc4ccc(C(=O)N5CCN(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 2-(2,6-dioxopiperidin-3-yl)-5-[4-[4-[[6-[4-[2-fluoro-5-[hydroxy-(propan-2-ylamino)methyl]-4-methylanilino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-1'-yl]methyl]benzoyl]piperazin-1-yl]isoindole-1,3-dione?
The InChIKey is YFUNWWRJKIDZTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H75FN12O7/c1-38(2)69-60(81)48-34-53(51(67)29-40(48)5)71-59-58-54(68-37-77(58)39(3)4)35-52(70-59)43-13-16-50-56(30-43)78(46-31-45(32-46)74-21-7-6-8-22-74)65(86)66(50)19-23-73(24-20-66)36-41-9-11-42(12-10-41)62(83)76-27-25-75(26-28-76)44-14-15-47-49(33-44)64(85)79(63(47)84)55-17-18-57(80)72-61(55)82/h9-16,29-30,33-35,37-39,45-46,55,60,69,81H,6-8,17-28,31-32,36H2,1-5H3,(H,70,71)(H,72,80,82).
What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-5-[4-[4-[[6-[4-[2-fluoro-5-[hydroxy-(propan-2-ylamino)methyl]-4-methylanilino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-1'-yl]methyl]benzoyl]piperazin-1-yl]isoindole-1,3-dione?
2-(2,6-dioxopiperidin-3-yl)-5-[4-[4-[[6-[4-[2-fluoro-5-[hydroxy-(propan-2-ylamino)methyl]-4-methylanilino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-1'-yl]methyl]benzoyl]piperazin-1-yl]isoindole-1,3-dione has a molecular weight of 1167.40 g/mol, XLogP of 8.12, 14 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dioxopiperidin-3-yl)-5-[4-[4-[[6-[4-[2-fluoro-5-[hydroxy-(propan-2-ylamino)methyl]-4-methylanilino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-1'-yl]methyl]benzoyl]piperazin-1-yl]isoindole-1,3-dione is sourced from PubChem (CID 170132996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).