[(3S,8S)-8-[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl 4-[7-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]-2,7-diazaspiro[3.5]nonan-2-yl]piperidine-1-carboxylate

C60H71F2N11O8 — CID 176739940

About [(3S,8S)-8-[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl 4-[7-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]-2,7-diazaspiro[3.5]nonan-2-yl]piperidine-1-carboxylate

[(3S,8S)-8-[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl 4-[7-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]-2,7-diazaspiro[3.5]nonan-2-yl]piperidine-1-carboxylate (PubChem CID 176739940) has the molecular formula C60H71F2N11O8 and a molecular weight of 1112.29 g/mol. Its IUPAC name is [(3S,8S)-8-[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl 4-[7-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]-2,7-diazaspiro[3.5]nonan-2-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: [(3S,8S)-8-[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl 4-[7-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]-2,7-diazaspiro[3.5]nonan-2-yl]piperidine-1-carboxylate
• PubChem CID: 176739940
• Molecular Formula: C60H71F2N11O8
• Molecular Weight: 1112.29 g/mol
• Exact Mass: 1111.55
• IUPAC Name: [(3S,8S)-8-[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl 4-[7-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]-2,7-diazaspiro[3.5]nonan-2-yl]piperidine-1-carboxylate
• SMILES: CCc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CCC[C@@](C)(O)C5)nc(OC[C@@]56CCCN5[C@H](COC(=O)N5CCC(N7CC8(CCN(c9ccc%10c(c9)n(C)c(=O)n%10C9CCC(=O)NC9=O)CC8)C7)CC5)CC6)nc4c3F)c12
• InChI: InChI=1S/C60H71F2N11O8/c1-4-41-44(61)9-7-36-27-40(74)29-42(49(36)41)51-50(62)52-43(30-63-51)53(70-21-5-16-58(2,79)32-70)66-55(65-52)81-35-60-17-6-22-72(60)39(13-18-60)31-80-57(78)69-23-14-37(15-24-69)71-33-59(34-71)19-25-68(26-20-59)38-8-10-45-47(28-38)67(3)56(77)73(45)46-11-12-48(75)64-54(46)76/h7-10,27-30,37,39,46,74,79H,4-6,11-26,31-35H2,1-3H3,(H,64,75,76)/t39-,46?,58+,60-/m0/s1
• InChIKey: QAIHYCUZBRUKTC-BZIPJZQISA-N
• XLogP: 6.95
• TPSA: 203.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 11
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1112.29
LogP ≤ 5	6.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3S,8S)-8-[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl 4-[7-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]-2,7-diazaspiro[3.5]nonan-2-yl]piperidine-1-carboxylate?

The IUPAC name of [(3S,8S)-8-[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl 4-[7-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]-2,7-diazaspiro[3.5]nonan-2-yl]piperidine-1-carboxylate (CID 176739940) is [(3S,8S)-8-[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl 4-[7-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]-2,7-diazaspiro[3.5]nonan-2-yl]piperidine-1-carboxylate.

What is the SMILES notation for [(3S,8S)-8-[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl 4-[7-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]-2,7-diazaspiro[3.5]nonan-2-yl]piperidine-1-carboxylate?

The canonical SMILES for [(3S,8S)-8-[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl 4-[7-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]-2,7-diazaspiro[3.5]nonan-2-yl]piperidine-1-carboxylate is CCc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CCC[C@@](C)(O)C5)nc(OC[C@@]56CCCN5[C@H](COC(=O)N5CCC(N7CC8(CCN(c9ccc%10c(c9)n(C)c(=O)n%10C9CCC(=O)NC9=O)CC8)C7)CC5)CC6)nc4c3F)c12.

What is the InChIKey of [(3S,8S)-8-[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl 4-[7-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]-2,7-diazaspiro[3.5]nonan-2-yl]piperidine-1-carboxylate?

The InChIKey is QAIHYCUZBRUKTC-BZIPJZQISA-N. The full InChI is InChI=1S/C60H71F2N11O8/c1-4-41-44(61)9-7-36-27-40(74)29-42(49(36)41)51-50(62)52-43(30-63-51)53(70-21-5-16-58(2,79)32-70)66-55(65-52)81-35-60-17-6-22-72(60)39(13-18-60)31-80-57(78)69-23-14-37(15-24-69)71-33-59(34-71)19-25-68(26-20-59)38-8-10-45-47(28-38)67(3)56(77)73(45)46-11-12-48(75)64-54(46)76/h7-10,27-30,37,39,46,74,79H,4-6,11-26,31-35H2,1-3H3,(H,64,75,76)/t39-,46?,58+,60-/m0/s1.

What are the key properties of [(3S,8S)-8-[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl 4-[7-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]-2,7-diazaspiro[3.5]nonan-2-yl]piperidine-1-carboxylate?

[(3S,8S)-8-[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl 4-[7-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]-2,7-diazaspiro[3.5]nonan-2-yl]piperidine-1-carboxylate has a molecular weight of 1112.29 g/mol, XLogP of 6.95, 11 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,8S)-8-[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl 4-[7-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]-2,7-diazaspiro[3.5]nonan-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 176739940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).