[(3S,8S)-8-[[(8S)-13-(8-chloro-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-[1-methyl-3-(2-oxopiperidin-3-yl)indazol-6-yl]piperidin-4-yl]methyl]piperidine-1-carboxylate

C58H68ClFN10O6 — CID 178160818

About [(3S,8S)-8-[[(8S)-13-(8-chloro-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-[1-methyl-3-(2-oxopiperidin-3-yl)indazol-6-yl]piperidin-4-yl]methyl]piperidine-1-carboxylate

[(3S,8S)-8-[[(8S)-13-(8-chloro-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-[1-methyl-3-(2-oxopiperidin-3-yl)indazol-6-yl]piperidin-4-yl]methyl]piperidine-1-carboxylate (PubChem CID 178160818) has the molecular formula C58H68ClFN10O6 and a molecular weight of 1055.70 g/mol. Its IUPAC name is [(3S,8S)-8-[[(8S)-13-(8-chloro-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-[1-methyl-3-(2-oxopiperidin-3-yl)indazol-6-yl]piperidin-4-yl]methyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: [(3S,8S)-8-[[(8S)-13-(8-chloro-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-[1-methyl-3-(2-oxopiperidin-3-yl)indazol-6-yl]piperidin-4-yl]methyl]piperidine-1-carboxylate
• PubChem CID: 178160818
• Molecular Formula: C58H68ClFN10O6
• Molecular Weight: 1055.70 g/mol
• Exact Mass: 1054.50
• IUPAC Name: [(3S,8S)-8-[[(8S)-13-(8-chloro-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-[1-methyl-3-(2-oxopiperidin-3-yl)indazol-6-yl]piperidin-4-yl]methyl]piperidine-1-carboxylate
• SMILES: Cn1nc(C2CCCNC2=O)c2ccc(N3CCC(CC4CCN(C(=O)OC[C@@H]5CC[C@]6(COc7nc8c9c(nc(-c%10cc(O)cc%11cccc(Cl)c%10%11)c(F)c9n7)CC[C@H]7COCCCN87)CCCN56)CC4)CC3)cc21
• InChI: InChI=1S/C58H68ClFN10O6/c1-66-47-30-38(9-11-42(47)51(65-66)43-7-3-20-61-55(43)72)67-23-14-35(15-24-67)28-36-16-25-68(26-17-36)57(73)75-33-40-13-19-58(18-4-22-70(40)58)34-76-56-63-53-49-46(12-10-39-32-74-27-5-21-69(39)54(49)64-56)62-52(50(53)60)44-31-41(71)29-37-6-2-8-45(59)48(37)44/h2,6,8-9,11,29-31,35-36,39-40,43,71H,3-5,7,10,12-28,32-34H2,1H3,(H,61,72)/t39-,40-,43?,58-/m0/s1
• InChIKey: GXZSVSQPSMEQDC-FKLRAFFLSA-N
• XLogP: 9.30
• TPSA: 163.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1055.70
LogP ≤ 5	9.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of [(3S,8S)-8-[[(8S)-13-(8-chloro-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-[1-methyl-3-(2-oxopiperidin-3-yl)indazol-6-yl]piperidin-4-yl]methyl]piperidine-1-carboxylate?

The IUPAC name of [(3S,8S)-8-[[(8S)-13-(8-chloro-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-[1-methyl-3-(2-oxopiperidin-3-yl)indazol-6-yl]piperidin-4-yl]methyl]piperidine-1-carboxylate (CID 178160818) is [(3S,8S)-8-[[(8S)-13-(8-chloro-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-[1-methyl-3-(2-oxopiperidin-3-yl)indazol-6-yl]piperidin-4-yl]methyl]piperidine-1-carboxylate.

What is the SMILES notation for [(3S,8S)-8-[[(8S)-13-(8-chloro-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-[1-methyl-3-(2-oxopiperidin-3-yl)indazol-6-yl]piperidin-4-yl]methyl]piperidine-1-carboxylate?

The canonical SMILES for [(3S,8S)-8-[[(8S)-13-(8-chloro-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-[1-methyl-3-(2-oxopiperidin-3-yl)indazol-6-yl]piperidin-4-yl]methyl]piperidine-1-carboxylate is Cn1nc(C2CCCNC2=O)c2ccc(N3CCC(CC4CCN(C(=O)OC[C@@H]5CC[C@]6(COc7nc8c9c(nc(-c%10cc(O)cc%11cccc(Cl)c%10%11)c(F)c9n7)CC[C@H]7COCCCN87)CCCN56)CC4)CC3)cc21.

What is the InChIKey of [(3S,8S)-8-[[(8S)-13-(8-chloro-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-[1-methyl-3-(2-oxopiperidin-3-yl)indazol-6-yl]piperidin-4-yl]methyl]piperidine-1-carboxylate?

The InChIKey is GXZSVSQPSMEQDC-FKLRAFFLSA-N. The full InChI is InChI=1S/C58H68ClFN10O6/c1-66-47-30-38(9-11-42(47)51(65-66)43-7-3-20-61-55(43)72)67-23-14-35(15-24-67)28-36-16-25-68(26-17-36)57(73)75-33-40-13-19-58(18-4-22-70(40)58)34-76-56-63-53-49-46(12-10-39-32-74-27-5-21-69(39)54(49)64-56)62-52(50(53)60)44-31-41(71)29-37-6-2-8-45(59)48(37)44/h2,6,8-9,11,29-31,35-36,39-40,43,71H,3-5,7,10,12-28,32-34H2,1H3,(H,61,72)/t39-,40-,43?,58-/m0/s1.

What are the key properties of [(3S,8S)-8-[[(8S)-13-(8-chloro-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-[1-methyl-3-(2-oxopiperidin-3-yl)indazol-6-yl]piperidin-4-yl]methyl]piperidine-1-carboxylate?

[(3S,8S)-8-[[(8S)-13-(8-chloro-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-[1-methyl-3-(2-oxopiperidin-3-yl)indazol-6-yl]piperidin-4-yl]methyl]piperidine-1-carboxylate has a molecular weight of 1055.70 g/mol, XLogP of 9.30, 10 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-chloro-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-[1-methyl-3-(2-oxopiperidin-3-yl)indazol-6-yl]piperidin-4-yl]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 178160818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).