(5R,6S)-6-phenyl-5-[4-[4-[[3-[[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]phenoxy]methyl]azetidin-1-yl]methyl]piperidin-1-yl]phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol

C50H54N6O2S — CID 177266261

About (5R,6S)-6-phenyl-5-[4-[4-[[3-[[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]phenoxy]methyl]azetidin-1-yl]methyl]piperidin-1-yl]phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol

(5R,6S)-6-phenyl-5-[4-[4-[[3-[[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]phenoxy]methyl]azetidin-1-yl]methyl]piperidin-1-yl]phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol (PubChem CID 177266261) has the molecular formula C50H54N6O2S and a molecular weight of 803.09 g/mol. Its IUPAC name is (5R,6S)-6-phenyl-5-[4-[4-[[3-[[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]phenoxy]methyl]azetidin-1-yl]methyl]piperidin-1-yl]phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol.

Molecular Properties

• Compound Name: (5R,6S)-6-phenyl-5-[4-[4-[[3-[[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]phenoxy]methyl]azetidin-1-yl]methyl]piperidin-1-yl]phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol
• PubChem CID: 177266261
• Molecular Formula: C50H54N6O2S
• Molecular Weight: 803.09 g/mol
• Exact Mass: 802.40
• IUPAC Name: (5R,6S)-6-phenyl-5-[4-[4-[[3-[[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]phenoxy]methyl]azetidin-1-yl]methyl]piperidin-1-yl]phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol
• SMILES: Cc1sc2c(c1C)C(c1ccc(OCC3CN(CC4CCN(c5ccc(C6c7ccc(O)cc7CC[C@@H]6c6ccccc6)cc5)CC4)C3)cc1)=N[C@@H](C)c1nnc(C)n1-2
• InChI: InChI=1S/C50H54N6O2S/c1-31-33(3)59-50-46(31)48(51-32(2)49-53-52-34(4)56(49)50)39-12-18-43(19-13-39)58-30-36-28-54(29-36)27-35-22-24-55(25-23-35)41-15-10-38(11-16-41)47-44(37-8-6-5-7-9-37)20-14-40-26-42(57)17-21-45(40)47/h5-13,15-19,21,26,32,35-36,44,47,57H,14,20,22-25,27-30H2,1-4H3/t32-,44+,47?/m0/s1
• InChIKey: XETLJQICDZELTL-KMDRHMOUSA-N
• XLogP: 9.96
• TPSA: 79.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	803.09
LogP ≤ 5	9.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5R,6S)-6-phenyl-5-[4-[4-[[3-[[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]phenoxy]methyl]azetidin-1-yl]methyl]piperidin-1-yl]phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol?

The IUPAC name of (5R,6S)-6-phenyl-5-[4-[4-[[3-[[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]phenoxy]methyl]azetidin-1-yl]methyl]piperidin-1-yl]phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol (CID 177266261) is (5R,6S)-6-phenyl-5-[4-[4-[[3-[[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]phenoxy]methyl]azetidin-1-yl]methyl]piperidin-1-yl]phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol.

What is the SMILES notation for (5R,6S)-6-phenyl-5-[4-[4-[[3-[[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]phenoxy]methyl]azetidin-1-yl]methyl]piperidin-1-yl]phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol?

The canonical SMILES for (5R,6S)-6-phenyl-5-[4-[4-[[3-[[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]phenoxy]methyl]azetidin-1-yl]methyl]piperidin-1-yl]phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol is Cc1sc2c(c1C)C(c1ccc(OCC3CN(CC4CCN(c5ccc(C6c7ccc(O)cc7CC[C@@H]6c6ccccc6)cc5)CC4)C3)cc1)=N[C@@H](C)c1nnc(C)n1-2.

What is the InChIKey of (5R,6S)-6-phenyl-5-[4-[4-[[3-[[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]phenoxy]methyl]azetidin-1-yl]methyl]piperidin-1-yl]phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol?

The InChIKey is XETLJQICDZELTL-KMDRHMOUSA-N. The full InChI is InChI=1S/C50H54N6O2S/c1-31-33(3)59-50-46(31)48(51-32(2)49-53-52-34(4)56(49)50)39-12-18-43(19-13-39)58-30-36-28-54(29-36)27-35-22-24-55(25-23-35)41-15-10-38(11-16-41)47-44(37-8-6-5-7-9-37)20-14-40-26-42(57)17-21-45(40)47/h5-13,15-19,21,26,32,35-36,44,47,57H,14,20,22-25,27-30H2,1-4H3/t32-,44+,47?/m0/s1.

What are the key properties of (5R,6S)-6-phenyl-5-[4-[4-[[3-[[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]phenoxy]methyl]azetidin-1-yl]methyl]piperidin-1-yl]phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol?

(5R,6S)-6-phenyl-5-[4-[4-[[3-[[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]phenoxy]methyl]azetidin-1-yl]methyl]piperidin-1-yl]phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol has a molecular weight of 803.09 g/mol, XLogP of 9.96, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,6S)-6-phenyl-5-[4-[4-[[3-[[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]phenoxy]methyl]azetidin-1-yl]methyl]piperidin-1-yl]phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol is sourced from PubChem (CID 177266261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).