4-[[3-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]azetidin-1-yl]methyl]-1-[[1-[4-[(9S)-4,5,13-trimethyl-9-(1,3-oxazol-2-ylmethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]azetidin-3-yl]methyl]piperidin-4-ol

C56H60N8O3S — CID 177266221

About 4-[[3-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]azetidin-1-yl]methyl]-1-[[1-[4-[(9S)-4,5,13-trimethyl-9-(1,3-oxazol-2-ylmethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]azetidin-3-yl]methyl]piperidin-4-ol

4-[[3-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]azetidin-1-yl]methyl]-1-[[1-[4-[(9S)-4,5,13-trimethyl-9-(1,3-oxazol-2-ylmethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]azetidin-3-yl]methyl]piperidin-4-ol (PubChem CID 177266221) has the molecular formula C56H60N8O3S and a molecular weight of 925.22 g/mol. Its IUPAC name is 4-[[3-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]azetidin-1-yl]methyl]-1-[[1-[4-[(9S)-4,5,13-trimethyl-9-(1,3-oxazol-2-ylmethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]azetidin-3-yl]methyl]piperidin-4-ol.

Molecular Properties

• Compound Name: 4-[[3-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]azetidin-1-yl]methyl]-1-[[1-[4-[(9S)-4,5,13-trimethyl-9-(1,3-oxazol-2-ylmethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]azetidin-3-yl]methyl]piperidin-4-ol
• PubChem CID: 177266221
• Molecular Formula: C56H60N8O3S
• Molecular Weight: 925.22 g/mol
• Exact Mass: 924.45
• IUPAC Name: 4-[[3-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]azetidin-1-yl]methyl]-1-[[1-[4-[(9S)-4,5,13-trimethyl-9-(1,3-oxazol-2-ylmethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]azetidin-3-yl]methyl]piperidin-4-ol
• SMILES: Cc1sc2c(c1C)C(c1ccc(N3CC(CN4CCC(O)(CN5CC(c6ccc([C@@H]7c8ccc(O)cc8CC[C@@H]7c7ccccc7)cc6)C5)CC4)C3)cc1)=N[C@@H](Cc1ncco1)c1nnc(C)n1-2
• InChI: InChI=1S/C56H60N8O3S/c1-35-36(2)68-55-51(35)53(58-49(28-50-57-23-26-67-50)54-60-59-37(3)64(54)55)42-13-16-45(17-14-42)63-30-38(31-63)29-61-24-21-56(66,22-25-61)34-62-32-44(33-62)39-9-11-41(12-10-39)52-47(40-7-5-4-6-8-40)19-15-43-27-46(65)18-20-48(43)52/h4-14,16-18,20,23,26-27,38,44,47,49,52,65-66H,15,19,21-22,24-25,28-34H2,1-3H3/t47-,49+,52+/m1/s1
• InChIKey: VLWPMGKROJFSAX-IBICNLISSA-N
• XLogP: 9.31
• TPSA: 119.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	925.22
LogP ≤ 5	9.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]azetidin-1-yl]methyl]-1-[[1-[4-[(9S)-4,5,13-trimethyl-9-(1,3-oxazol-2-ylmethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]azetidin-3-yl]methyl]piperidin-4-ol?

The IUPAC name of 4-[[3-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]azetidin-1-yl]methyl]-1-[[1-[4-[(9S)-4,5,13-trimethyl-9-(1,3-oxazol-2-ylmethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]azetidin-3-yl]methyl]piperidin-4-ol (CID 177266221) is 4-[[3-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]azetidin-1-yl]methyl]-1-[[1-[4-[(9S)-4,5,13-trimethyl-9-(1,3-oxazol-2-ylmethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]azetidin-3-yl]methyl]piperidin-4-ol.

What is the SMILES notation for 4-[[3-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]azetidin-1-yl]methyl]-1-[[1-[4-[(9S)-4,5,13-trimethyl-9-(1,3-oxazol-2-ylmethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]azetidin-3-yl]methyl]piperidin-4-ol?

The canonical SMILES for 4-[[3-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]azetidin-1-yl]methyl]-1-[[1-[4-[(9S)-4,5,13-trimethyl-9-(1,3-oxazol-2-ylmethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]azetidin-3-yl]methyl]piperidin-4-ol is Cc1sc2c(c1C)C(c1ccc(N3CC(CN4CCC(O)(CN5CC(c6ccc([C@@H]7c8ccc(O)cc8CC[C@@H]7c7ccccc7)cc6)C5)CC4)C3)cc1)=N[C@@H](Cc1ncco1)c1nnc(C)n1-2.

What is the InChIKey of 4-[[3-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]azetidin-1-yl]methyl]-1-[[1-[4-[(9S)-4,5,13-trimethyl-9-(1,3-oxazol-2-ylmethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]azetidin-3-yl]methyl]piperidin-4-ol?

The InChIKey is VLWPMGKROJFSAX-IBICNLISSA-N. The full InChI is InChI=1S/C56H60N8O3S/c1-35-36(2)68-55-51(35)53(58-49(28-50-57-23-26-67-50)54-60-59-37(3)64(54)55)42-13-16-45(17-14-42)63-30-38(31-63)29-61-24-21-56(66,22-25-61)34-62-32-44(33-62)39-9-11-41(12-10-39)52-47(40-7-5-4-6-8-40)19-15-43-27-46(65)18-20-48(43)52/h4-14,16-18,20,23,26-27,38,44,47,49,52,65-66H,15,19,21-22,24-25,28-34H2,1-3H3/t47-,49+,52+/m1/s1.

What are the key properties of 4-[[3-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]azetidin-1-yl]methyl]-1-[[1-[4-[(9S)-4,5,13-trimethyl-9-(1,3-oxazol-2-ylmethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]azetidin-3-yl]methyl]piperidin-4-ol?

4-[[3-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]azetidin-1-yl]methyl]-1-[[1-[4-[(9S)-4,5,13-trimethyl-9-(1,3-oxazol-2-ylmethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]azetidin-3-yl]methyl]piperidin-4-ol has a molecular weight of 925.22 g/mol, XLogP of 9.31, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]azetidin-1-yl]methyl]-1-[[1-[4-[(9S)-4,5,13-trimethyl-9-(1,3-oxazol-2-ylmethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]azetidin-3-yl]methyl]piperidin-4-ol is sourced from PubChem (CID 177266221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).