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

C51H56N6OS — CID 177266142

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

(5R,6S)-6-phenyl-5-[4-[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]piperidin-4-yl]methyl]piperidin-4-yl]phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol (PubChem CID 177266142) has the molecular formula C51H56N6OS and a molecular weight of 801.12 g/mol. Its IUPAC name is (5R,6S)-6-phenyl-5-[4-[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]piperidin-4-yl]methyl]piperidin-4-yl]phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol.

Molecular Properties

• Compound Name: (5R,6S)-6-phenyl-5-[4-[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]piperidin-4-yl]methyl]piperidin-4-yl]phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol
• PubChem CID: 177266142
• Molecular Formula: C51H56N6OS
• Molecular Weight: 801.12 g/mol
• Exact Mass: 800.42
• IUPAC Name: (5R,6S)-6-phenyl-5-[4-[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]piperidin-4-yl]methyl]piperidin-4-yl]phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol
• SMILES: Cc1sc2c(c1C)C(c1ccc(N3CCC(CN4CCC(c5ccc(C6c7ccc(O)cc7CC[C@@H]6c6ccccc6)cc5)CC4)CC3)cc1)=N[C@@H](C)c1nnc(C)n1-2
• InChI: InChI=1S/C51H56N6OS/c1-32-34(3)59-51-47(32)49(52-33(2)50-54-53-35(4)57(50)51)41-14-17-43(18-15-41)56-28-22-36(23-29-56)31-55-26-24-38(25-27-55)37-10-12-40(13-11-37)48-45(39-8-6-5-7-9-39)20-16-42-30-44(58)19-21-46(42)48/h5-15,17-19,21,30,33,36,38,45,48,58H,16,20,22-29,31H2,1-4H3/t33-,45+,48?/m0/s1
• InChIKey: SMEQFHCESNMTRA-MZNDNJCFSA-N
• XLogP: 10.83
• TPSA: 69.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	801.12
LogP ≤ 5	10.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (5R,6S)-6-phenyl-5-[4-[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]piperidin-4-yl]methyl]piperidin-4-yl]phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol (CID 177266142) is (5R,6S)-6-phenyl-5-[4-[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]piperidin-4-yl]methyl]piperidin-4-yl]phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol.

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

The canonical SMILES for (5R,6S)-6-phenyl-5-[4-[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]piperidin-4-yl]methyl]piperidin-4-yl]phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol is Cc1sc2c(c1C)C(c1ccc(N3CCC(CN4CCC(c5ccc(C6c7ccc(O)cc7CC[C@@H]6c6ccccc6)cc5)CC4)CC3)cc1)=N[C@@H](C)c1nnc(C)n1-2.

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

The InChIKey is SMEQFHCESNMTRA-MZNDNJCFSA-N. The full InChI is InChI=1S/C51H56N6OS/c1-32-34(3)59-51-47(32)49(52-33(2)50-54-53-35(4)57(50)51)41-14-17-43(18-15-41)56-28-22-36(23-29-56)31-55-26-24-38(25-27-55)37-10-12-40(13-11-37)48-45(39-8-6-5-7-9-39)20-16-42-30-44(58)19-21-46(42)48/h5-15,17-19,21,30,33,36,38,45,48,58H,16,20,22-29,31H2,1-4H3/t33-,45+,48?/m0/s1.

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

(5R,6S)-6-phenyl-5-[4-[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]piperidin-4-yl]methyl]piperidin-4-yl]phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol has a molecular weight of 801.12 g/mol, XLogP of 10.83, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,6S)-6-phenyl-5-[4-[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]piperidin-4-yl]methyl]piperidin-4-yl]phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol is sourced from PubChem (CID 177266142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).