[(3S,8S)-8-[[4-[(3R)-3-aminopiperidin-1-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

C60H71F2N11O7 — CID 176739960

About [(3S,8S)-8-[[4-[(3R)-3-aminopiperidin-1-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-[(3R)-3-aminopiperidin-1-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 176739960) has the molecular formula C60H71F2N11O7 and a molecular weight of 1096.29 g/mol. Its IUPAC name is [(3S,8S)-8-[[4-[(3R)-3-aminopiperidin-1-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-[(3R)-3-aminopiperidin-1-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: 176739960
• Molecular Formula: C60H71F2N11O7
• Molecular Weight: 1096.29 g/mol
• Exact Mass: 1095.55
• IUPAC Name: [(3S,8S)-8-[[4-[(3R)-3-aminopiperidin-1-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(N5CCC[C@@H](N)C5)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/C60H71F2N11O7/c1-3-42-45(61)9-7-37-26-41(74)28-43(50(37)42)52-51(62)53-44(31-64-52)54(71-20-4-6-38(63)32-71)67-56(66-53)80-34-60-16-5-21-72(60)39(13-17-60)33-79-58(78)70-24-18-59(19-25-70)29-40(30-59)69-22-14-35(15-23-69)36-8-10-46-48(27-36)68(2)57(77)73(46)47-11-12-49(75)65-55(47)76/h7-10,26-28,31,35,38-40,47,74H,3-6,11-25,29-30,32-34,63H2,1-2H3,(H,65,75,76)/t38-,39+,47?,60+/m1/s1
• InChIKey: PKKDRZLWMKXDAI-XORMTGSMSA-N
• XLogP: 7.59
• TPSA: 206.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 11
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1096.29
LogP ≤ 5	7.59
H-Bond Donors ≤ 5	3
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-[(3R)-3-aminopiperidin-1-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-[(3R)-3-aminopiperidin-1-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 176739960) is [(3S,8S)-8-[[4-[(3R)-3-aminopiperidin-1-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-[(3R)-3-aminopiperidin-1-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-[(3R)-3-aminopiperidin-1-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(N5CCC[C@@H](N)C5)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-[(3R)-3-aminopiperidin-1-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 PKKDRZLWMKXDAI-XORMTGSMSA-N. The full InChI is InChI=1S/C60H71F2N11O7/c1-3-42-45(61)9-7-37-26-41(74)28-43(50(37)42)52-51(62)53-44(31-64-52)54(71-20-4-6-38(63)32-71)67-56(66-53)80-34-60-16-5-21-72(60)39(13-17-60)33-79-58(78)70-24-18-59(19-25-70)29-40(30-59)69-22-14-35(15-23-69)36-8-10-46-48(27-36)68(2)57(77)73(46)47-11-12-49(75)65-55(47)76/h7-10,26-28,31,35,38-40,47,74H,3-6,11-25,29-30,32-34,63H2,1-2H3,(H,65,75,76)/t38-,39+,47?,60+/m1/s1.

What are the key properties of [(3S,8S)-8-[[4-[(3R)-3-aminopiperidin-1-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-[(3R)-3-aminopiperidin-1-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 1096.29 g/mol, XLogP of 7.59, 11 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,8S)-8-[[4-[(3R)-3-aminopiperidin-1-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 176739960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).