[(3S,8S)-8-[[(8S)-13-[3-chloro-5-hydroxy-2-(trifluoromethyl)phenyl]-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-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-4-yl]methyl]piperidine-1-carboxylate

C55H63ClF4N10O7 — CID 178161259

About [(3S,8S)-8-[[(8S)-13-[3-chloro-5-hydroxy-2-(trifluoromethyl)phenyl]-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-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-4-yl]methyl]piperidine-1-carboxylate

[(3S,8S)-8-[[(8S)-13-[3-chloro-5-hydroxy-2-(trifluoromethyl)phenyl]-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-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-4-yl]methyl]piperidine-1-carboxylate (PubChem CID 178161259) has the molecular formula C55H63ClF4N10O7 and a molecular weight of 1087.62 g/mol. Its IUPAC name is [(3S,8S)-8-[[(8S)-13-[3-chloro-5-hydroxy-2-(trifluoromethyl)phenyl]-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-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-4-yl]methyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: [(3S,8S)-8-[[(8S)-13-[3-chloro-5-hydroxy-2-(trifluoromethyl)phenyl]-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-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-4-yl]methyl]piperidine-1-carboxylate
• PubChem CID: 178161259
• Molecular Formula: C55H63ClF4N10O7
• Molecular Weight: 1087.62 g/mol
• Exact Mass: 1086.45
• IUPAC Name: [(3S,8S)-8-[[(8S)-13-[3-chloro-5-hydroxy-2-(trifluoromethyl)phenyl]-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-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-4-yl]methyl]piperidine-1-carboxylate
• SMILES: Cn1nc(C2CCC(=O)NC2=O)c2ccc(N3CCC(CC4CCN(C(=O)OC[C@@H]5CC[C@]6(COc7nc8c9c(nc(-c%10cc(O)cc(Cl)c%10C(F)(F)F)c(F)c9n7)CC[C@H]7COCCCN87)CCCN56)CC4)CC3)cc21
• InChI: InChI=1S/C55H63ClF4N10O7/c1-66-42-25-33(4-6-37(42)47(65-66)38-7-9-43(72)62-51(38)73)67-19-11-31(12-20-67)24-32-13-21-68(22-14-32)53(74)76-29-35-10-16-54(15-2-18-70(35)54)30-77-52-63-49-44-41(8-5-34-28-75-23-3-17-69(34)50(44)64-52)61-48(46(49)57)39-26-36(71)27-40(56)45(39)55(58,59)60/h4,6,25-27,31-32,34-35,38,71H,2-3,5,7-24,28-30H2,1H3,(H,62,72,73)/t34-,35-,38?,54-/m0/s1
• InChIKey: WGIDLZJBAJEEHL-ONWAQLNHSA-N
• XLogP: 8.69
• TPSA: 180.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1087.62
LogP ≤ 5	8.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

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-[3-chloro-5-hydroxy-2-(trifluoromethyl)phenyl]-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-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-4-yl]methyl]piperidine-1-carboxylate?

The IUPAC name of [(3S,8S)-8-[[(8S)-13-[3-chloro-5-hydroxy-2-(trifluoromethyl)phenyl]-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-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-4-yl]methyl]piperidine-1-carboxylate (CID 178161259) is [(3S,8S)-8-[[(8S)-13-[3-chloro-5-hydroxy-2-(trifluoromethyl)phenyl]-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-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-4-yl]methyl]piperidine-1-carboxylate.

What is the SMILES notation for [(3S,8S)-8-[[(8S)-13-[3-chloro-5-hydroxy-2-(trifluoromethyl)phenyl]-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-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-4-yl]methyl]piperidine-1-carboxylate?

The canonical SMILES for [(3S,8S)-8-[[(8S)-13-[3-chloro-5-hydroxy-2-(trifluoromethyl)phenyl]-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-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-4-yl]methyl]piperidine-1-carboxylate is Cn1nc(C2CCC(=O)NC2=O)c2ccc(N3CCC(CC4CCN(C(=O)OC[C@@H]5CC[C@]6(COc7nc8c9c(nc(-c%10cc(O)cc(Cl)c%10C(F)(F)F)c(F)c9n7)CC[C@H]7COCCCN87)CCCN56)CC4)CC3)cc21.

What is the InChIKey of [(3S,8S)-8-[[(8S)-13-[3-chloro-5-hydroxy-2-(trifluoromethyl)phenyl]-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-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-4-yl]methyl]piperidine-1-carboxylate?

The InChIKey is WGIDLZJBAJEEHL-ONWAQLNHSA-N. The full InChI is InChI=1S/C55H63ClF4N10O7/c1-66-42-25-33(4-6-37(42)47(65-66)38-7-9-43(72)62-51(38)73)67-19-11-31(12-20-67)24-32-13-21-68(22-14-32)53(74)76-29-35-10-16-54(15-2-18-70(35)54)30-77-52-63-49-44-41(8-5-34-28-75-23-3-17-69(34)50(44)64-52)61-48(46(49)57)39-26-36(71)27-40(56)45(39)55(58,59)60/h4,6,25-27,31-32,34-35,38,71H,2-3,5,7-24,28-30H2,1H3,(H,62,72,73)/t34-,35-,38?,54-/m0/s1.

What are the key properties of [(3S,8S)-8-[[(8S)-13-[3-chloro-5-hydroxy-2-(trifluoromethyl)phenyl]-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-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-4-yl]methyl]piperidine-1-carboxylate?

[(3S,8S)-8-[[(8S)-13-[3-chloro-5-hydroxy-2-(trifluoromethyl)phenyl]-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-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-4-yl]methyl]piperidine-1-carboxylate has a molecular weight of 1087.62 g/mol, XLogP of 8.69, 10 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,8S)-8-[[(8S)-13-[3-chloro-5-hydroxy-2-(trifluoromethyl)phenyl]-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-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-4-yl]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 178161259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).