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

C53H57N9OS — CID 177266089

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

(5R,6S)-6-phenyl-5-[4-[4-[[4-[4-[(9R)-4,5,13-trimethyl-9-(pyrazol-1-ylmethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol (PubChem CID 177266089) has the molecular formula C53H57N9OS and a molecular weight of 868.17 g/mol. Its IUPAC name is (5R,6S)-6-phenyl-5-[4-[4-[[4-[4-[(9R)-4,5,13-trimethyl-9-(pyrazol-1-ylmethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]piperazin-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-[[4-[4-[(9R)-4,5,13-trimethyl-9-(pyrazol-1-ylmethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol
• PubChem CID: 177266089
• Molecular Formula: C53H57N9OS
• Molecular Weight: 868.17 g/mol
• Exact Mass: 867.44
• IUPAC Name: (5R,6S)-6-phenyl-5-[4-[4-[[4-[4-[(9R)-4,5,13-trimethyl-9-(pyrazol-1-ylmethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol
• SMILES: Cc1sc2c(c1C)C(c1ccc(N3CCN(CC4CCN(c5ccc([C@@H]6c7ccc(O)cc7CC[C@@H]6c6ccccc6)cc5)CC4)CC3)cc1)=N[C@H](Cn1cccn1)c1nnc(C)n1-2
• InChI: InChI=1S/C53H57N9OS/c1-35-36(2)64-53-49(35)51(55-48(34-61-25-7-24-54-61)52-57-56-37(3)62(52)53)41-12-17-44(18-13-41)60-30-28-58(29-31-60)33-38-22-26-59(27-23-38)43-15-10-40(11-16-43)50-46(39-8-5-4-6-9-39)20-14-42-32-45(63)19-21-47(42)50/h4-13,15-19,21,24-25,32,38,46,48,50,63H,14,20,22-23,26-31,33-34H2,1-3H3/t46-,48-,50+/m1/s1
• InChIKey: ODNAZSHDDPSWOT-PDFZHBLFSA-N
• XLogP: 9.65
• TPSA: 90.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	868.17
LogP ≤ 5	9.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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-[[4-[4-[(9R)-4,5,13-trimethyl-9-(pyrazol-1-ylmethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]piperazin-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-[[4-[4-[(9R)-4,5,13-trimethyl-9-(pyrazol-1-ylmethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol (CID 177266089) is (5R,6S)-6-phenyl-5-[4-[4-[[4-[4-[(9R)-4,5,13-trimethyl-9-(pyrazol-1-ylmethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]piperazin-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-[[4-[4-[(9R)-4,5,13-trimethyl-9-(pyrazol-1-ylmethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]piperazin-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-[[4-[4-[(9R)-4,5,13-trimethyl-9-(pyrazol-1-ylmethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol is Cc1sc2c(c1C)C(c1ccc(N3CCN(CC4CCN(c5ccc([C@@H]6c7ccc(O)cc7CC[C@@H]6c6ccccc6)cc5)CC4)CC3)cc1)=N[C@H](Cn1cccn1)c1nnc(C)n1-2.

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

The InChIKey is ODNAZSHDDPSWOT-PDFZHBLFSA-N. The full InChI is InChI=1S/C53H57N9OS/c1-35-36(2)64-53-49(35)51(55-48(34-61-25-7-24-54-61)52-57-56-37(3)62(52)53)41-12-17-44(18-13-41)60-30-28-58(29-31-60)33-38-22-26-59(27-23-38)43-15-10-40(11-16-43)50-46(39-8-5-4-6-9-39)20-14-42-32-45(63)19-21-47(42)50/h4-13,15-19,21,24-25,32,38,46,48,50,63H,14,20,22-23,26-31,33-34H2,1-3H3/t46-,48-,50+/m1/s1.

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

(5R,6S)-6-phenyl-5-[4-[4-[[4-[4-[(9R)-4,5,13-trimethyl-9-(pyrazol-1-ylmethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol has a molecular weight of 868.17 g/mol, XLogP of 9.65, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,6S)-6-phenyl-5-[4-[4-[[4-[4-[(9R)-4,5,13-trimethyl-9-(pyrazol-1-ylmethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol is sourced from PubChem (CID 177266089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).