[(3R,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-[[4-[1-(2,6-dioxopiperidin-3-yl)-6-fluoro-3-methyl-2-oxobenzimidazol-5-yl]piperidin-1-yl]methyl]piperidine-1-carboxylate

C59H69F3N10O8 — CID 176740094

About [(3R,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-[[4-[1-(2,6-dioxopiperidin-3-yl)-6-fluoro-3-methyl-2-oxobenzimidazol-5-yl]piperidin-1-yl]methyl]piperidine-1-carboxylate

[(3R,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-[[4-[1-(2,6-dioxopiperidin-3-yl)-6-fluoro-3-methyl-2-oxobenzimidazol-5-yl]piperidin-1-yl]methyl]piperidine-1-carboxylate (PubChem CID 176740094) has the molecular formula C59H69F3N10O8 and a molecular weight of 1103.26 g/mol. Its IUPAC name is [(3R,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-[[4-[1-(2,6-dioxopiperidin-3-yl)-6-fluoro-3-methyl-2-oxobenzimidazol-5-yl]piperidin-1-yl]methyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: [(3R,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-[[4-[1-(2,6-dioxopiperidin-3-yl)-6-fluoro-3-methyl-2-oxobenzimidazol-5-yl]piperidin-1-yl]methyl]piperidine-1-carboxylate
• PubChem CID: 176740094
• Molecular Formula: C59H69F3N10O8
• Molecular Weight: 1103.26 g/mol
• Exact Mass: 1102.53
• IUPAC Name: [(3R,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-[[4-[1-(2,6-dioxopiperidin-3-yl)-6-fluoro-3-methyl-2-oxobenzimidazol-5-yl]piperidin-1-yl]methyl]piperidine-1-carboxylate
• SMILES: CCc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CCC[C@@](C)(O)C5)nc(OC[C@@]56CCCN5[C@@H](COC(=O)N5CCC(CN7CCC(c8cc9c(cc8F)n(C8CCC(=O)NC8=O)c(=O)n9C)CC7)CC5)CC6)nc4c3F)c12
• InChI: InChI=1S/C59H69F3N10O8/c1-4-39-43(60)8-7-36-25-38(73)26-41(49(36)39)51-50(62)52-42(29-63-51)53(70-19-5-16-58(2,78)32-70)66-55(65-52)80-33-59-17-6-20-71(59)37(11-18-59)31-79-57(77)69-23-12-34(13-24-69)30-68-21-14-35(15-22-68)40-27-46-47(28-44(40)61)72(56(76)67(46)3)45-9-10-48(74)64-54(45)75/h7-8,25-29,34-35,37,45,73,78H,4-6,9-24,30-33H2,1-3H3,(H,64,74,75)/t37-,45?,58-,59+/m1/s1
• InChIKey: COVCSEATDZKVDG-SOLJRAHMSA-N
• XLogP: 7.62
• TPSA: 200.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1103.26
LogP ≤ 5	7.62
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 [(3R,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-[[4-[1-(2,6-dioxopiperidin-3-yl)-6-fluoro-3-methyl-2-oxobenzimidazol-5-yl]piperidin-1-yl]methyl]piperidine-1-carboxylate?

The IUPAC name of [(3R,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-[[4-[1-(2,6-dioxopiperidin-3-yl)-6-fluoro-3-methyl-2-oxobenzimidazol-5-yl]piperidin-1-yl]methyl]piperidine-1-carboxylate (CID 176740094) is [(3R,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-[[4-[1-(2,6-dioxopiperidin-3-yl)-6-fluoro-3-methyl-2-oxobenzimidazol-5-yl]piperidin-1-yl]methyl]piperidine-1-carboxylate.

What is the SMILES notation for [(3R,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-[[4-[1-(2,6-dioxopiperidin-3-yl)-6-fluoro-3-methyl-2-oxobenzimidazol-5-yl]piperidin-1-yl]methyl]piperidine-1-carboxylate?

The canonical SMILES for [(3R,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-[[4-[1-(2,6-dioxopiperidin-3-yl)-6-fluoro-3-methyl-2-oxobenzimidazol-5-yl]piperidin-1-yl]methyl]piperidine-1-carboxylate is CCc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CCC[C@@](C)(O)C5)nc(OC[C@@]56CCCN5[C@@H](COC(=O)N5CCC(CN7CCC(c8cc9c(cc8F)n(C8CCC(=O)NC8=O)c(=O)n9C)CC7)CC5)CC6)nc4c3F)c12.

What is the InChIKey of [(3R,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-[[4-[1-(2,6-dioxopiperidin-3-yl)-6-fluoro-3-methyl-2-oxobenzimidazol-5-yl]piperidin-1-yl]methyl]piperidine-1-carboxylate?

The InChIKey is COVCSEATDZKVDG-SOLJRAHMSA-N. The full InChI is InChI=1S/C59H69F3N10O8/c1-4-39-43(60)8-7-36-25-38(73)26-41(49(36)39)51-50(62)52-42(29-63-51)53(70-19-5-16-58(2,78)32-70)66-55(65-52)80-33-59-17-6-20-71(59)37(11-18-59)31-79-57(77)69-23-12-34(13-24-69)30-68-21-14-35(15-22-68)40-27-46-47(28-44(40)61)72(56(76)67(46)3)45-9-10-48(74)64-54(45)75/h7-8,25-29,34-35,37,45,73,78H,4-6,9-24,30-33H2,1-3H3,(H,64,74,75)/t37-,45?,58-,59+/m1/s1.

What are the key properties of [(3R,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-[[4-[1-(2,6-dioxopiperidin-3-yl)-6-fluoro-3-methyl-2-oxobenzimidazol-5-yl]piperidin-1-yl]methyl]piperidine-1-carboxylate?

[(3R,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-[[4-[1-(2,6-dioxopiperidin-3-yl)-6-fluoro-3-methyl-2-oxobenzimidazol-5-yl]piperidin-1-yl]methyl]piperidine-1-carboxylate has a molecular weight of 1103.26 g/mol, XLogP of 7.62, 12 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,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-[[4-[1-(2,6-dioxopiperidin-3-yl)-6-fluoro-3-methyl-2-oxobenzimidazol-5-yl]piperidin-1-yl]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 176740094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).