tert-butyl N-[(3S,4S)-8-[5-[3-[[4-[4-[4-[6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-7,7a-dihydro-3H-isoindol-5-yl]methylcarbamoyl]pyridazin-3-yl]-3,6-dihydro-2H-pyridin-1-yl]piperidin-1-yl]-3-fluorobenzoyl]amino]phenyl]sulfanylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate

C60H69FN12O8S — CID 167308723

About tert-butyl N-[(3S,4S)-8-[5-[3-[[4-[4-[4-[6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-7,7a-dihydro-3H-isoindol-5-yl]methylcarbamoyl]pyridazin-3-yl]-3,6-dihydro-2H-pyridin-1-yl]piperidin-1-yl]-3-fluorobenzoyl]amino]phenyl]sulfanylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate

tert-butyl N-[(3S,4S)-8-[5-[3-[[4-[4-[4-[6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-7,7a-dihydro-3H-isoindol-5-yl]methylcarbamoyl]pyridazin-3-yl]-3,6-dihydro-2H-pyridin-1-yl]piperidin-1-yl]-3-fluorobenzoyl]amino]phenyl]sulfanylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate (PubChem CID 167308723) has the molecular formula C60H69FN12O8S and a molecular weight of 1137.35 g/mol. Its IUPAC name is tert-butyl N-[(3S,4S)-8-[5-[3-[[4-[4-[4-[6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-7,7a-dihydro-3H-isoindol-5-yl]methylcarbamoyl]pyridazin-3-yl]-3,6-dihydro-2H-pyridin-1-yl]piperidin-1-yl]-3-fluorobenzoyl]amino]phenyl]sulfanylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(3S,4S)-8-[5-[3-[[4-[4-[4-[6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-7,7a-dihydro-3H-isoindol-5-yl]methylcarbamoyl]pyridazin-3-yl]-3,6-dihydro-2H-pyridin-1-yl]piperidin-1-yl]-3-fluorobenzoyl]amino]phenyl]sulfanylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate
• PubChem CID: 167308723
• Molecular Formula: C60H69FN12O8S
• Molecular Weight: 1137.35 g/mol
• Exact Mass: 1136.51
• IUPAC Name: tert-butyl N-[(3S,4S)-8-[5-[3-[[4-[4-[4-[6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-7,7a-dihydro-3H-isoindol-5-yl]methylcarbamoyl]pyridazin-3-yl]-3,6-dihydro-2H-pyridin-1-yl]piperidin-1-yl]-3-fluorobenzoyl]amino]phenyl]sulfanylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate
• SMILES: C[C@@H]1OCC2(CCN(c3cnc(Sc4cccc(NC(=O)c5ccc(N6CCC(N7CC=C(c8ccc(C(=O)NCC9=CCC%10C(=O)N(C%11CCC(=O)NC%11=O)CC%10=C9)nn8)CC7)CC6)c(F)c5)c4)cn3)CC2)[C@@H]1NC(=O)OC(C)(C)C
• InChI: InChI=1S/C60H69FN12O8S/c1-36-53(67-58(79)81-59(2,3)4)60(35-80-36)20-26-72(27-21-60)50-32-63-52(33-62-50)82-43-7-5-6-41(30-43)65-54(75)39-9-13-48(45(61)29-39)71-24-18-42(19-25-71)70-22-16-38(17-23-70)46-11-12-47(69-68-46)55(76)64-31-37-8-10-44-40(28-37)34-73(57(44)78)49-14-15-51(74)66-56(49)77/h5-9,11-13,16,28-30,32-33,36,42,44,49,53H,10,14-15,17-27,31,34-35H2,1-4H3,(H,64,76)(H,65,75)(H,67,79)(H,66,74,77)/t36-,44?,49?,53+/m0/s1
• InChIKey: YQYREFBAXYKAIS-NHUVZBBLSA-N
• XLogP: 6.72
• TPSA: 233.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 13
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1137.35
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S,4S)-8-[5-[3-[[4-[4-[4-[6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-7,7a-dihydro-3H-isoindol-5-yl]methylcarbamoyl]pyridazin-3-yl]-3,6-dihydro-2H-pyridin-1-yl]piperidin-1-yl]-3-fluorobenzoyl]amino]phenyl]sulfanylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate?

The IUPAC name of tert-butyl N-[(3S,4S)-8-[5-[3-[[4-[4-[4-[6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-7,7a-dihydro-3H-isoindol-5-yl]methylcarbamoyl]pyridazin-3-yl]-3,6-dihydro-2H-pyridin-1-yl]piperidin-1-yl]-3-fluorobenzoyl]amino]phenyl]sulfanylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate (CID 167308723) is tert-butyl N-[(3S,4S)-8-[5-[3-[[4-[4-[4-[6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-7,7a-dihydro-3H-isoindol-5-yl]methylcarbamoyl]pyridazin-3-yl]-3,6-dihydro-2H-pyridin-1-yl]piperidin-1-yl]-3-fluorobenzoyl]amino]phenyl]sulfanylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(3S,4S)-8-[5-[3-[[4-[4-[4-[6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-7,7a-dihydro-3H-isoindol-5-yl]methylcarbamoyl]pyridazin-3-yl]-3,6-dihydro-2H-pyridin-1-yl]piperidin-1-yl]-3-fluorobenzoyl]amino]phenyl]sulfanylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate?

The canonical SMILES for tert-butyl N-[(3S,4S)-8-[5-[3-[[4-[4-[4-[6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-7,7a-dihydro-3H-isoindol-5-yl]methylcarbamoyl]pyridazin-3-yl]-3,6-dihydro-2H-pyridin-1-yl]piperidin-1-yl]-3-fluorobenzoyl]amino]phenyl]sulfanylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate is C[C@@H]1OCC2(CCN(c3cnc(Sc4cccc(NC(=O)c5ccc(N6CCC(N7CC=C(c8ccc(C(=O)NCC9=CCC%10C(=O)N(C%11CCC(=O)NC%11=O)CC%10=C9)nn8)CC7)CC6)c(F)c5)c4)cn3)CC2)[C@@H]1NC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[(3S,4S)-8-[5-[3-[[4-[4-[4-[6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-7,7a-dihydro-3H-isoindol-5-yl]methylcarbamoyl]pyridazin-3-yl]-3,6-dihydro-2H-pyridin-1-yl]piperidin-1-yl]-3-fluorobenzoyl]amino]phenyl]sulfanylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate?

The InChIKey is YQYREFBAXYKAIS-NHUVZBBLSA-N. The full InChI is InChI=1S/C60H69FN12O8S/c1-36-53(67-58(79)81-59(2,3)4)60(35-80-36)20-26-72(27-21-60)50-32-63-52(33-62-50)82-43-7-5-6-41(30-43)65-54(75)39-9-13-48(45(61)29-39)71-24-18-42(19-25-71)70-22-16-38(17-23-70)46-11-12-47(69-68-46)55(76)64-31-37-8-10-44-40(28-37)34-73(57(44)78)49-14-15-51(74)66-56(49)77/h5-9,11-13,16,28-30,32-33,36,42,44,49,53H,10,14-15,17-27,31,34-35H2,1-4H3,(H,64,76)(H,65,75)(H,67,79)(H,66,74,77)/t36-,44?,49?,53+/m0/s1.

What are the key properties of tert-butyl N-[(3S,4S)-8-[5-[3-[[4-[4-[4-[6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-7,7a-dihydro-3H-isoindol-5-yl]methylcarbamoyl]pyridazin-3-yl]-3,6-dihydro-2H-pyridin-1-yl]piperidin-1-yl]-3-fluorobenzoyl]amino]phenyl]sulfanylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate?

tert-butyl N-[(3S,4S)-8-[5-[3-[[4-[4-[4-[6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-7,7a-dihydro-3H-isoindol-5-yl]methylcarbamoyl]pyridazin-3-yl]-3,6-dihydro-2H-pyridin-1-yl]piperidin-1-yl]-3-fluorobenzoyl]amino]phenyl]sulfanylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate has a molecular weight of 1137.35 g/mol, XLogP of 6.72, 13 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(3S,4S)-8-[5-[3-[[4-[4-[4-[6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-7,7a-dihydro-3H-isoindol-5-yl]methylcarbamoyl]pyridazin-3-yl]-3,6-dihydro-2H-pyridin-1-yl]piperidin-1-yl]-3-fluorobenzoyl]amino]phenyl]sulfanylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate is sourced from PubChem (CID 167308723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).