[(3S,8S)-8-[[(8S)-13-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-14-fluoro-6-oxa-2,12,16,18-tetrazatetracyclo[9.7.1.02,8.015,19]nonadeca-1(18),11(19),12,14,16-pentaen-17-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl 4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]piperidine-1-carboxylate

C60H69F2N9O8 — CID 178161663

About [(3S,8S)-8-[[(8S)-13-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-14-fluoro-6-oxa-2,12,16,18-tetrazatetracyclo[9.7.1.02,8.015,19]nonadeca-1(18),11(19),12,14,16-pentaen-17-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl 4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]piperidine-1-carboxylate

[(3S,8S)-8-[[(8S)-13-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-14-fluoro-6-oxa-2,12,16,18-tetrazatetracyclo[9.7.1.02,8.015,19]nonadeca-1(18),11(19),12,14,16-pentaen-17-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl 4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]piperidine-1-carboxylate (PubChem CID 178161663) has the molecular formula C60H69F2N9O8 and a molecular weight of 1082.26 g/mol. Its IUPAC name is [(3S,8S)-8-[[(8S)-13-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-14-fluoro-6-oxa-2,12,16,18-tetrazatetracyclo[9.7.1.02,8.015,19]nonadeca-1(18),11(19),12,14,16-pentaen-17-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl 4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: [(3S,8S)-8-[[(8S)-13-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-14-fluoro-6-oxa-2,12,16,18-tetrazatetracyclo[9.7.1.02,8.015,19]nonadeca-1(18),11(19),12,14,16-pentaen-17-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl 4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]piperidine-1-carboxylate
• PubChem CID: 178161663
• Molecular Formula: C60H69F2N9O8
• Molecular Weight: 1082.26 g/mol
• Exact Mass: 1081.52
• IUPAC Name: [(3S,8S)-8-[[(8S)-13-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-14-fluoro-6-oxa-2,12,16,18-tetrazatetracyclo[9.7.1.02,8.015,19]nonadeca-1(18),11(19),12,14,16-pentaen-17-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl 4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]piperidine-1-carboxylate
• SMILES: CCc1c(F)ccc2cc(O)cc(-c3nc4c5c(nc(OC[C@@]67CCCN6[C@H](COC(=O)N6CCC(CC8CCN(c9ccc%10c(c9)CN(C9CCC(=O)NC9=O)C%10=O)CC8)CC6)CC7)nc5c3F)N3CCCOC[C@@H]3CC4)c12
• InChI: InChI=1S/C60H69F2N9O8/c1-2-43-46(61)9-5-37-29-42(72)30-45(50(37)43)53-52(62)54-51-47(63-53)10-7-40-32-77-26-4-20-69(40)55(51)66-58(65-54)79-34-60-18-3-21-71(60)41(13-19-60)33-78-59(76)68-24-16-36(17-25-68)27-35-14-22-67(23-15-35)39-6-8-44-38(28-39)31-70(57(44)75)48-11-12-49(73)64-56(48)74/h5-6,8-9,28-30,35-36,40-41,48,72H,2-4,7,10-27,31-34H2,1H3,(H,64,73,74)/t40-,41-,48?,60-/m0/s1
• InChIKey: NBCPCDPJPUPHIG-RRVZRISGSA-N
• XLogP: 8.22
• TPSA: 183.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1082.26
LogP ≤ 5	8.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3S,8S)-8-[[(8S)-13-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-14-fluoro-6-oxa-2,12,16,18-tetrazatetracyclo[9.7.1.02,8.015,19]nonadeca-1(18),11(19),12,14,16-pentaen-17-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl 4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]piperidine-1-carboxylate?

The IUPAC name of [(3S,8S)-8-[[(8S)-13-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-14-fluoro-6-oxa-2,12,16,18-tetrazatetracyclo[9.7.1.02,8.015,19]nonadeca-1(18),11(19),12,14,16-pentaen-17-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl 4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]piperidine-1-carboxylate (CID 178161663) is [(3S,8S)-8-[[(8S)-13-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-14-fluoro-6-oxa-2,12,16,18-tetrazatetracyclo[9.7.1.02,8.015,19]nonadeca-1(18),11(19),12,14,16-pentaen-17-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl 4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]piperidine-1-carboxylate.

What is the SMILES notation for [(3S,8S)-8-[[(8S)-13-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-14-fluoro-6-oxa-2,12,16,18-tetrazatetracyclo[9.7.1.02,8.015,19]nonadeca-1(18),11(19),12,14,16-pentaen-17-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl 4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]piperidine-1-carboxylate?

The canonical SMILES for [(3S,8S)-8-[[(8S)-13-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-14-fluoro-6-oxa-2,12,16,18-tetrazatetracyclo[9.7.1.02,8.015,19]nonadeca-1(18),11(19),12,14,16-pentaen-17-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl 4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]piperidine-1-carboxylate is CCc1c(F)ccc2cc(O)cc(-c3nc4c5c(nc(OC[C@@]67CCCN6[C@H](COC(=O)N6CCC(CC8CCN(c9ccc%10c(c9)CN(C9CCC(=O)NC9=O)C%10=O)CC8)CC6)CC7)nc5c3F)N3CCCOC[C@@H]3CC4)c12.

What is the InChIKey of [(3S,8S)-8-[[(8S)-13-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-14-fluoro-6-oxa-2,12,16,18-tetrazatetracyclo[9.7.1.02,8.015,19]nonadeca-1(18),11(19),12,14,16-pentaen-17-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl 4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]piperidine-1-carboxylate?

The InChIKey is NBCPCDPJPUPHIG-RRVZRISGSA-N. The full InChI is InChI=1S/C60H69F2N9O8/c1-2-43-46(61)9-5-37-29-42(72)30-45(50(37)43)53-52(62)54-51-47(63-53)10-7-40-32-77-26-4-20-69(40)55(51)66-58(65-54)79-34-60-18-3-21-71(60)41(13-19-60)33-78-59(76)68-24-16-36(17-25-68)27-35-14-22-67(23-15-35)39-6-8-44-38(28-39)31-70(57(44)75)48-11-12-49(73)64-56(48)74/h5-6,8-9,28-30,35-36,40-41,48,72H,2-4,7,10-27,31-34H2,1H3,(H,64,73,74)/t40-,41-,48?,60-/m0/s1.

What are the key properties of [(3S,8S)-8-[[(8S)-13-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-14-fluoro-6-oxa-2,12,16,18-tetrazatetracyclo[9.7.1.02,8.015,19]nonadeca-1(18),11(19),12,14,16-pentaen-17-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl 4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]piperidine-1-carboxylate?

[(3S,8S)-8-[[(8S)-13-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-14-fluoro-6-oxa-2,12,16,18-tetrazatetracyclo[9.7.1.02,8.015,19]nonadeca-1(18),11(19),12,14,16-pentaen-17-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl 4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]piperidine-1-carboxylate has a molecular weight of 1082.26 g/mol, XLogP of 8.22, 11 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,8S)-8-[[(8S)-13-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-14-fluoro-6-oxa-2,12,16,18-tetrazatetracyclo[9.7.1.02,8.015,19]nonadeca-1(18),11(19),12,14,16-pentaen-17-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl 4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 178161663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).