[8-[[7-(8-ethynyl-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-4-ium-4-yl]methyl 4-[[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-4-yl]methyl]piperazine-1-carboxylate

C58H66F2N11O8+ — CID 176739890

About [8-[[7-(8-ethynyl-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-4-ium-4-yl]methyl 4-[[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-4-yl]methyl]piperazine-1-carboxylate

[8-[[7-(8-ethynyl-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-4-ium-4-yl]methyl 4-[[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-4-yl]methyl]piperazine-1-carboxylate (PubChem CID 176739890) has the molecular formula C58H66F2N11O8+ and a molecular weight of 1083.23 g/mol. Its IUPAC name is [8-[[7-(8-ethynyl-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-4-ium-4-yl]methyl 4-[[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-4-yl]methyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: [8-[[7-(8-ethynyl-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-4-ium-4-yl]methyl 4-[[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-4-yl]methyl]piperazine-1-carboxylate
• PubChem CID: 176739890
• Molecular Formula: C58H66F2N11O8+
• Molecular Weight: 1083.23 g/mol
• Exact Mass: 1082.51
• IUPAC Name: [8-[[7-(8-ethynyl-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-4-ium-4-yl]methyl 4-[[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-4-yl]methyl]piperazine-1-carboxylate
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CCC[C@@](C)(O)C5)nc(OCC56CCC[N+]5(COC(=O)N5CCN(CC7CCN(c8ccc9c(c8)n(C)c(=O)n9C8CCC(=O)NC8=O)CC7)CC5)CCC6)nc4c3F)c12
• InChI: InChI=1S/C58H65F2N11O8/c1-4-40-43(59)10-8-37-28-39(72)30-41(48(37)40)50-49(60)51-42(31-61-50)52(69-19-5-16-57(2,77)33-69)64-54(63-51)78-34-58-17-6-26-71(58,27-7-18-58)35-79-56(76)68-24-22-66(23-25-68)32-36-14-20-67(21-15-36)38-9-11-44-46(29-38)65(3)55(75)70(44)45-12-13-47(73)62-53(45)74/h1,8-11,28-31,36,45,77H,5-7,12-27,32-35H2,2-3H3,(H-,62,72,73,74)/p+1/t45?,57-,58?,71?/m1/s1
• InChIKey: ODHITYYJKUNUGC-HJMZVZIKSA-O
• XLogP: 5.94
• TPSA: 200.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 11
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1083.23
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [8-[[7-(8-ethynyl-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-4-ium-4-yl]methyl 4-[[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-4-yl]methyl]piperazine-1-carboxylate?

The IUPAC name of [8-[[7-(8-ethynyl-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-4-ium-4-yl]methyl 4-[[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-4-yl]methyl]piperazine-1-carboxylate (CID 176739890) is [8-[[7-(8-ethynyl-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-4-ium-4-yl]methyl 4-[[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-4-yl]methyl]piperazine-1-carboxylate.

What is the SMILES notation for [8-[[7-(8-ethynyl-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-4-ium-4-yl]methyl 4-[[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-4-yl]methyl]piperazine-1-carboxylate?

The canonical SMILES for [8-[[7-(8-ethynyl-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-4-ium-4-yl]methyl 4-[[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-4-yl]methyl]piperazine-1-carboxylate is C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CCC[C@@](C)(O)C5)nc(OCC56CCC[N+]5(COC(=O)N5CCN(CC7CCN(c8ccc9c(c8)n(C)c(=O)n9C8CCC(=O)NC8=O)CC7)CC5)CCC6)nc4c3F)c12.

What is the InChIKey of [8-[[7-(8-ethynyl-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-4-ium-4-yl]methyl 4-[[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-4-yl]methyl]piperazine-1-carboxylate?

The InChIKey is ODHITYYJKUNUGC-HJMZVZIKSA-O. The full InChI is InChI=1S/C58H65F2N11O8/c1-4-40-43(59)10-8-37-28-39(72)30-41(48(37)40)50-49(60)51-42(31-61-50)52(69-19-5-16-57(2,77)33-69)64-54(63-51)78-34-58-17-6-26-71(58,27-7-18-58)35-79-56(76)68-24-22-66(23-25-68)32-36-14-20-67(21-15-36)38-9-11-44-46(29-38)65(3)55(75)70(44)45-12-13-47(73)62-53(45)74/h1,8-11,28-31,36,45,77H,5-7,12-27,32-35H2,2-3H3,(H-,62,72,73,74)/p+1/t45?,57-,58?,71?/m1/s1.

What are the key properties of [8-[[7-(8-ethynyl-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-4-ium-4-yl]methyl 4-[[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-4-yl]methyl]piperazine-1-carboxylate?

[8-[[7-(8-ethynyl-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-4-ium-4-yl]methyl 4-[[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-4-yl]methyl]piperazine-1-carboxylate has a molecular weight of 1083.23 g/mol, XLogP of 5.94, 11 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [8-[[7-(8-ethynyl-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-4-ium-4-yl]methyl 4-[[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-4-yl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 176739890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).