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

C51H53N7O3S — CID 177266357

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

(5R,6S)-6-phenyl-5-[4-[2-[4-[4-[4,5,13-trimethyl-9-(1,3-oxazol-2-ylmethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]anilino]azepan-1-yl]ethoxy]phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol (PubChem CID 177266357) has the molecular formula C51H53N7O3S and a molecular weight of 844.10 g/mol. Its IUPAC name is (5R,6S)-6-phenyl-5-[4-[2-[4-[4-[4,5,13-trimethyl-9-(1,3-oxazol-2-ylmethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]anilino]azepan-1-yl]ethoxy]phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol.

Molecular Properties

• Compound Name: (5R,6S)-6-phenyl-5-[4-[2-[4-[4-[4,5,13-trimethyl-9-(1,3-oxazol-2-ylmethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]anilino]azepan-1-yl]ethoxy]phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol
• PubChem CID: 177266357
• Molecular Formula: C51H53N7O3S
• Molecular Weight: 844.10 g/mol
• Exact Mass: 843.39
• IUPAC Name: (5R,6S)-6-phenyl-5-[4-[2-[4-[4-[4,5,13-trimethyl-9-(1,3-oxazol-2-ylmethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]anilino]azepan-1-yl]ethoxy]phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol
• SMILES: Cc1sc2c(c1C)C(c1ccc(NC3CCCN(CCOc4ccc([C@@H]5c6ccc(O)cc6CC[C@@H]5c5ccccc5)cc4)CC3)cc1)=NC(Cc1ncco1)c1nnc(C)n1-2
• InChI: InChI=1S/C51H53N7O3S/c1-32-33(2)62-51-47(32)49(54-45(31-46-52-24-28-61-46)50-56-55-34(3)58(50)51)37-11-16-40(17-12-37)53-39-10-7-25-57(26-23-39)27-29-60-42-19-13-36(14-20-42)48-43(35-8-5-4-6-9-35)21-15-38-30-41(59)18-22-44(38)48/h4-6,8-9,11-14,16-20,22,24,28,30,39,43,45,48,53,59H,7,10,15,21,23,25-27,29,31H2,1-3H3/t39?,43-,45?,48+/m1/s1
• InChIKey: HTZJGUDFPHDKIM-CHCYQGNHSA-N
• XLogP: 10.29
• TPSA: 113.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	844.10
LogP ≤ 5	10.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (5R,6S)-6-phenyl-5-[4-[2-[4-[4-[4,5,13-trimethyl-9-(1,3-oxazol-2-ylmethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]anilino]azepan-1-yl]ethoxy]phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol?

The IUPAC name of (5R,6S)-6-phenyl-5-[4-[2-[4-[4-[4,5,13-trimethyl-9-(1,3-oxazol-2-ylmethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]anilino]azepan-1-yl]ethoxy]phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol (CID 177266357) is (5R,6S)-6-phenyl-5-[4-[2-[4-[4-[4,5,13-trimethyl-9-(1,3-oxazol-2-ylmethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]anilino]azepan-1-yl]ethoxy]phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol.

What is the SMILES notation for (5R,6S)-6-phenyl-5-[4-[2-[4-[4-[4,5,13-trimethyl-9-(1,3-oxazol-2-ylmethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]anilino]azepan-1-yl]ethoxy]phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol?

The canonical SMILES for (5R,6S)-6-phenyl-5-[4-[2-[4-[4-[4,5,13-trimethyl-9-(1,3-oxazol-2-ylmethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]anilino]azepan-1-yl]ethoxy]phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol is Cc1sc2c(c1C)C(c1ccc(NC3CCCN(CCOc4ccc([C@@H]5c6ccc(O)cc6CC[C@@H]5c5ccccc5)cc4)CC3)cc1)=NC(Cc1ncco1)c1nnc(C)n1-2.

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

The InChIKey is HTZJGUDFPHDKIM-CHCYQGNHSA-N. The full InChI is InChI=1S/C51H53N7O3S/c1-32-33(2)62-51-47(32)49(54-45(31-46-52-24-28-61-46)50-56-55-34(3)58(50)51)37-11-16-40(17-12-37)53-39-10-7-25-57(26-23-39)27-29-60-42-19-13-36(14-20-42)48-43(35-8-5-4-6-9-35)21-15-38-30-41(59)18-22-44(38)48/h4-6,8-9,11-14,16-20,22,24,28,30,39,43,45,48,53,59H,7,10,15,21,23,25-27,29,31H2,1-3H3/t39?,43-,45?,48+/m1/s1.

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

(5R,6S)-6-phenyl-5-[4-[2-[4-[4-[4,5,13-trimethyl-9-(1,3-oxazol-2-ylmethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]anilino]azepan-1-yl]ethoxy]phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol has a molecular weight of 844.10 g/mol, XLogP of 10.29, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,6S)-6-phenyl-5-[4-[2-[4-[4-[4,5,13-trimethyl-9-(1,3-oxazol-2-ylmethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]anilino]azepan-1-yl]ethoxy]phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol is sourced from PubChem (CID 177266357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).