(5R,6R)-5-[2-methoxy-4-[4-[[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]piperidin-4-yl]methyl]piperazin-1-yl]phenyl]-6-(4-methylphenyl)-5,6,7,8-tetrahydronaphthalen-2-ol

C52H59N7O2S — CID 177266481

About (5R,6R)-5-[2-methoxy-4-[4-[[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]piperidin-4-yl]methyl]piperazin-1-yl]phenyl]-6-(4-methylphenyl)-5,6,7,8-tetrahydronaphthalen-2-ol

(5R,6R)-5-[2-methoxy-4-[4-[[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]piperidin-4-yl]methyl]piperazin-1-yl]phenyl]-6-(4-methylphenyl)-5,6,7,8-tetrahydronaphthalen-2-ol (PubChem CID 177266481) has the molecular formula C52H59N7O2S and a molecular weight of 846.16 g/mol. Its IUPAC name is (5R,6R)-5-[2-methoxy-4-[4-[[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]piperidin-4-yl]methyl]piperazin-1-yl]phenyl]-6-(4-methylphenyl)-5,6,7,8-tetrahydronaphthalen-2-ol.

Molecular Properties

• Compound Name: (5R,6R)-5-[2-methoxy-4-[4-[[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]piperidin-4-yl]methyl]piperazin-1-yl]phenyl]-6-(4-methylphenyl)-5,6,7,8-tetrahydronaphthalen-2-ol
• PubChem CID: 177266481
• Molecular Formula: C52H59N7O2S
• Molecular Weight: 846.16 g/mol
• Exact Mass: 845.45
• IUPAC Name: (5R,6R)-5-[2-methoxy-4-[4-[[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]piperidin-4-yl]methyl]piperazin-1-yl]phenyl]-6-(4-methylphenyl)-5,6,7,8-tetrahydronaphthalen-2-ol
• SMILES: COc1cc(N2CCN(CC3CCN(c4ccc(C5=N[C@@H](C)c6nnc(C)n6-c6sc(C)c(C)c65)cc4)CC3)CC2)ccc1[C@H]1c2ccc(O)cc2CC[C@H]1c1ccc(C)cc1
• InChI: InChI=1S/C52H59N7O2S/c1-32-7-9-38(10-8-32)44-18-13-40-29-43(60)17-20-45(40)49(44)46-19-16-42(30-47(46)61-6)58-27-25-56(26-28-58)31-37-21-23-57(24-22-37)41-14-11-39(12-15-41)50-48-33(2)35(4)62-52(48)59-36(5)54-55-51(59)34(3)53-50/h7-12,14-17,19-20,29-30,34,37,44,49,60H,13,18,21-28,31H2,1-6H3/t34-,44-,49+/m0/s1
• InChIKey: SLBFMWGGMJBGFT-GURUHYBFSA-N
• XLogP: 10.09
• TPSA: 82.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	846.16
LogP ≤ 5	10.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (5R,6R)-5-[2-methoxy-4-[4-[[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]piperidin-4-yl]methyl]piperazin-1-yl]phenyl]-6-(4-methylphenyl)-5,6,7,8-tetrahydronaphthalen-2-ol?

The IUPAC name of (5R,6R)-5-[2-methoxy-4-[4-[[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]piperidin-4-yl]methyl]piperazin-1-yl]phenyl]-6-(4-methylphenyl)-5,6,7,8-tetrahydronaphthalen-2-ol (CID 177266481) is (5R,6R)-5-[2-methoxy-4-[4-[[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]piperidin-4-yl]methyl]piperazin-1-yl]phenyl]-6-(4-methylphenyl)-5,6,7,8-tetrahydronaphthalen-2-ol.

What is the SMILES notation for (5R,6R)-5-[2-methoxy-4-[4-[[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]piperidin-4-yl]methyl]piperazin-1-yl]phenyl]-6-(4-methylphenyl)-5,6,7,8-tetrahydronaphthalen-2-ol?

The canonical SMILES for (5R,6R)-5-[2-methoxy-4-[4-[[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]piperidin-4-yl]methyl]piperazin-1-yl]phenyl]-6-(4-methylphenyl)-5,6,7,8-tetrahydronaphthalen-2-ol is COc1cc(N2CCN(CC3CCN(c4ccc(C5=N[C@@H](C)c6nnc(C)n6-c6sc(C)c(C)c65)cc4)CC3)CC2)ccc1[C@H]1c2ccc(O)cc2CC[C@H]1c1ccc(C)cc1.

What is the InChIKey of (5R,6R)-5-[2-methoxy-4-[4-[[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]piperidin-4-yl]methyl]piperazin-1-yl]phenyl]-6-(4-methylphenyl)-5,6,7,8-tetrahydronaphthalen-2-ol?

The InChIKey is SLBFMWGGMJBGFT-GURUHYBFSA-N. The full InChI is InChI=1S/C52H59N7O2S/c1-32-7-9-38(10-8-32)44-18-13-40-29-43(60)17-20-45(40)49(44)46-19-16-42(30-47(46)61-6)58-27-25-56(26-28-58)31-37-21-23-57(24-22-37)41-14-11-39(12-15-41)50-48-33(2)35(4)62-52(48)59-36(5)54-55-51(59)34(3)53-50/h7-12,14-17,19-20,29-30,34,37,44,49,60H,13,18,21-28,31H2,1-6H3/t34-,44-,49+/m0/s1.

What are the key properties of (5R,6R)-5-[2-methoxy-4-[4-[[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]piperidin-4-yl]methyl]piperazin-1-yl]phenyl]-6-(4-methylphenyl)-5,6,7,8-tetrahydronaphthalen-2-ol?

(5R,6R)-5-[2-methoxy-4-[4-[[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]piperidin-4-yl]methyl]piperazin-1-yl]phenyl]-6-(4-methylphenyl)-5,6,7,8-tetrahydronaphthalen-2-ol has a molecular weight of 846.16 g/mol, XLogP of 10.09, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,6R)-5-[2-methoxy-4-[4-[[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]piperidin-4-yl]methyl]piperazin-1-yl]phenyl]-6-(4-methylphenyl)-5,6,7,8-tetrahydronaphthalen-2-ol is sourced from PubChem (CID 177266481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).