[(3S,8S)-8-[[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl 2-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-1-yl]-7-azaspiro[3.5]nonane-7-carboxylate

C62H73F2N11O7 — CID 176740082

About [(3S,8S)-8-[[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl 2-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-1-yl]-7-azaspiro[3.5]nonane-7-carboxylate

[(3S,8S)-8-[[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl 2-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-1-yl]-7-azaspiro[3.5]nonane-7-carboxylate (PubChem CID 176740082) has the molecular formula C62H73F2N11O7 and a molecular weight of 1122.33 g/mol. Its IUPAC name is [(3S,8S)-8-[[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl 2-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-1-yl]-7-azaspiro[3.5]nonane-7-carboxylate.

Molecular Properties

• Compound Name: [(3S,8S)-8-[[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl 2-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-1-yl]-7-azaspiro[3.5]nonane-7-carboxylate
• PubChem CID: 176740082
• Molecular Formula: C62H73F2N11O7
• Molecular Weight: 1122.33 g/mol
• Exact Mass: 1121.57
• IUPAC Name: [(3S,8S)-8-[[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl 2-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-1-yl]-7-azaspiro[3.5]nonane-7-carboxylate
• SMILES: CCc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CCN6CCCC6C5)nc(OC[C@@]56CCCN5[C@H](COC(=O)N5CCC7(CC5)CC(N5CCC(c8ccc9c(c8)n(C)c(=O)n9C8CCC(=O)NC8=O)CC5)C7)CC6)nc4c3F)c12
• InChI: InChI=1S/C62H73F2N11O7/c1-3-44-47(63)9-7-39-28-43(76)30-45(52(39)44)54-53(64)55-46(33-65-54)56(73-27-26-70-20-4-6-40(70)34-73)68-58(67-55)82-36-62-16-5-21-74(62)41(13-17-62)35-81-60(80)72-24-18-61(19-25-72)31-42(32-61)71-22-14-37(15-23-71)38-8-10-48-50(29-38)69(2)59(79)75(48)49-11-12-51(77)66-57(49)78/h7-10,28-30,33,37,40-42,49,76H,3-6,11-27,31-32,34-36H2,1-2H3,(H,66,77,78)/t40?,41-,49?,62-/m0/s1
• InChIKey: BERIEDGSLKSSSC-WGKKRNSHSA-N
• XLogP: 7.94
• TPSA: 183.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 11
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1122.33
LogP ≤ 5	7.94
H-Bond Donors ≤ 5	2
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 [(3S,8S)-8-[[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl 2-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-1-yl]-7-azaspiro[3.5]nonane-7-carboxylate?

The IUPAC name of [(3S,8S)-8-[[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl 2-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-1-yl]-7-azaspiro[3.5]nonane-7-carboxylate (CID 176740082) is [(3S,8S)-8-[[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl 2-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-1-yl]-7-azaspiro[3.5]nonane-7-carboxylate.

What is the SMILES notation for [(3S,8S)-8-[[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl 2-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-1-yl]-7-azaspiro[3.5]nonane-7-carboxylate?

The canonical SMILES for [(3S,8S)-8-[[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl 2-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-1-yl]-7-azaspiro[3.5]nonane-7-carboxylate is CCc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CCN6CCCC6C5)nc(OC[C@@]56CCCN5[C@H](COC(=O)N5CCC7(CC5)CC(N5CCC(c8ccc9c(c8)n(C)c(=O)n9C8CCC(=O)NC8=O)CC5)C7)CC6)nc4c3F)c12.

What is the InChIKey of [(3S,8S)-8-[[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl 2-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-1-yl]-7-azaspiro[3.5]nonane-7-carboxylate?

The InChIKey is BERIEDGSLKSSSC-WGKKRNSHSA-N. The full InChI is InChI=1S/C62H73F2N11O7/c1-3-44-47(63)9-7-39-28-43(76)30-45(52(39)44)54-53(64)55-46(33-65-54)56(73-27-26-70-20-4-6-40(70)34-73)68-58(67-55)82-36-62-16-5-21-74(62)41(13-17-62)35-81-60(80)72-24-18-61(19-25-72)31-42(32-61)71-22-14-37(15-23-71)38-8-10-48-50(29-38)69(2)59(79)75(48)49-11-12-51(77)66-57(49)78/h7-10,28-30,33,37,40-42,49,76H,3-6,11-27,31-32,34-36H2,1-2H3,(H,66,77,78)/t40?,41-,49?,62-/m0/s1.

What are the key properties of [(3S,8S)-8-[[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl 2-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-1-yl]-7-azaspiro[3.5]nonane-7-carboxylate?

[(3S,8S)-8-[[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl 2-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-1-yl]-7-azaspiro[3.5]nonane-7-carboxylate has a molecular weight of 1122.33 g/mol, XLogP of 7.94, 11 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,8S)-8-[[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl 2-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-1-yl]-7-azaspiro[3.5]nonane-7-carboxylate is sourced from PubChem (CID 176740082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).