[3-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]azetidin-1-yl]-[1-[[1-[4-[(9S)-4,5,9,13-tetramethyl-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-yl]methanone

C53H57N7O2S — CID 177266644

About [3-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]azetidin-1-yl]-[1-[[1-[4-[(9S)-4,5,9,13-tetramethyl-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-yl]methanone

[3-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]azetidin-1-yl]-[1-[[1-[4-[(9S)-4,5,9,13-tetramethyl-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-yl]methanone (PubChem CID 177266644) has the molecular formula C53H57N7O2S and a molecular weight of 856.15 g/mol. Its IUPAC name is [3-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]azetidin-1-yl]-[1-[[1-[4-[(9S)-4,5,9,13-tetramethyl-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-yl]methanone.

Molecular Properties

• Compound Name: [3-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]azetidin-1-yl]-[1-[[1-[4-[(9S)-4,5,9,13-tetramethyl-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-yl]methanone
• PubChem CID: 177266644
• Molecular Formula: C53H57N7O2S
• Molecular Weight: 856.15 g/mol
• Exact Mass: 855.43
• IUPAC Name: [3-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]azetidin-1-yl]-[1-[[1-[4-[(9S)-4,5,9,13-tetramethyl-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-yl]methanone
• SMILES: Cc1sc2c(c1C)C(c1ccc(N3CC(CN4CCC(C(=O)N5CC(c6ccc([C@@H]7c8ccc(O)cc8CC[C@@H]7c7ccccc7)cc6)C5)CC4)C3)cc1)=N[C@@H](C)c1nnc(C)n1-2
• InChI: InChI=1S/C53H57N7O2S/c1-32-34(3)63-53-48(32)50(54-33(2)51-56-55-35(4)60(51)53)40-14-17-44(18-15-40)58-28-36(29-58)27-57-24-22-41(23-25-57)52(62)59-30-43(31-59)37-10-12-39(13-11-37)49-46(38-8-6-5-7-9-38)20-16-42-26-45(61)19-21-47(42)49/h5-15,17-19,21,26,33,36,41,43,46,49,61H,16,20,22-25,27-31H2,1-4H3/t33-,46+,49-/m0/s1
• InChIKey: AAMGVYKGHHJLMR-OTGBXDCJSA-N
• XLogP: 9.51
• TPSA: 90.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	856.15
LogP ≤ 5	9.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [3-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]azetidin-1-yl]-[1-[[1-[4-[(9S)-4,5,9,13-tetramethyl-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-yl]methanone?

The IUPAC name of [3-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]azetidin-1-yl]-[1-[[1-[4-[(9S)-4,5,9,13-tetramethyl-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-yl]methanone (CID 177266644) is [3-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]azetidin-1-yl]-[1-[[1-[4-[(9S)-4,5,9,13-tetramethyl-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-yl]methanone.

What is the SMILES notation for [3-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]azetidin-1-yl]-[1-[[1-[4-[(9S)-4,5,9,13-tetramethyl-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-yl]methanone?

The canonical SMILES for [3-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]azetidin-1-yl]-[1-[[1-[4-[(9S)-4,5,9,13-tetramethyl-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-yl]methanone is Cc1sc2c(c1C)C(c1ccc(N3CC(CN4CCC(C(=O)N5CC(c6ccc([C@@H]7c8ccc(O)cc8CC[C@@H]7c7ccccc7)cc6)C5)CC4)C3)cc1)=N[C@@H](C)c1nnc(C)n1-2.

What is the InChIKey of [3-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]azetidin-1-yl]-[1-[[1-[4-[(9S)-4,5,9,13-tetramethyl-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-yl]methanone?

The InChIKey is AAMGVYKGHHJLMR-OTGBXDCJSA-N. The full InChI is InChI=1S/C53H57N7O2S/c1-32-34(3)63-53-48(32)50(54-33(2)51-56-55-35(4)60(51)53)40-14-17-44(18-15-40)58-28-36(29-58)27-57-24-22-41(23-25-57)52(62)59-30-43(31-59)37-10-12-39(13-11-37)49-46(38-8-6-5-7-9-38)20-16-42-26-45(61)19-21-47(42)49/h5-15,17-19,21,26,33,36,41,43,46,49,61H,16,20,22-25,27-31H2,1-4H3/t33-,46+,49-/m0/s1.

What are the key properties of [3-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]azetidin-1-yl]-[1-[[1-[4-[(9S)-4,5,9,13-tetramethyl-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-yl]methanone?

[3-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]azetidin-1-yl]-[1-[[1-[4-[(9S)-4,5,9,13-tetramethyl-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-yl]methanone has a molecular weight of 856.15 g/mol, XLogP of 9.51, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]azetidin-1-yl]-[1-[[1-[4-[(9S)-4,5,9,13-tetramethyl-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-yl]methanone is sourced from PubChem (CID 177266644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).