(5R,6S)-6-phenyl-5-[4-[2-[2-[4-[(9S)-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]phenyl]ethynyl]-7-azaspiro[3.5]nonan-7-yl]phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol

C53H50N6O2S — CID 177266568

About (5R,6S)-6-phenyl-5-[4-[2-[2-[4-[(9S)-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]phenyl]ethynyl]-7-azaspiro[3.5]nonan-7-yl]phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol

(5R,6S)-6-phenyl-5-[4-[2-[2-[4-[(9S)-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]phenyl]ethynyl]-7-azaspiro[3.5]nonan-7-yl]phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol (PubChem CID 177266568) has the molecular formula C53H50N6O2S and a molecular weight of 835.09 g/mol. Its IUPAC name is (5R,6S)-6-phenyl-5-[4-[2-[2-[4-[(9S)-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]phenyl]ethynyl]-7-azaspiro[3.5]nonan-7-yl]phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol.

Molecular Properties

• Compound Name: (5R,6S)-6-phenyl-5-[4-[2-[2-[4-[(9S)-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]phenyl]ethynyl]-7-azaspiro[3.5]nonan-7-yl]phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol
• PubChem CID: 177266568
• Molecular Formula: C53H50N6O2S
• Molecular Weight: 835.09 g/mol
• Exact Mass: 834.37
• IUPAC Name: (5R,6S)-6-phenyl-5-[4-[2-[2-[4-[(9S)-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]phenyl]ethynyl]-7-azaspiro[3.5]nonan-7-yl]phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol
• SMILES: Cc1sc2c(c1C)C(c1ccc(C#CC3CC4(CCN(c5ccc([C@@H]6c7ccc(O)cc7CC[C@@H]6c6ccccc6)cc5)CC4)C3)cc1)=N[C@@H](Cc1ncco1)c1nnc(C)n1-2
• InChI: InChI=1S/C53H50N6O2S/c1-33-34(2)62-52-48(33)50(55-46(30-47-54-25-28-61-47)51-57-56-35(3)59(51)52)40-13-11-36(12-14-40)9-10-37-31-53(32-37)23-26-58(27-24-53)42-18-15-39(16-19-42)49-44(38-7-5-4-6-8-38)21-17-41-29-43(60)20-22-45(41)49/h4-8,11-16,18-20,22,25,28-29,37,44,46,49,60H,17,21,23-24,26-27,30-32H2,1-3H3/t44-,46+,49+/m1/s1
• InChIKey: FRGWFTQPHQZPIQ-MTEIEWJNSA-N
• XLogP: 10.99
• TPSA: 92.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	835.09
LogP ≤ 5	10.99
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5R,6S)-6-phenyl-5-[4-[2-[2-[4-[(9S)-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]phenyl]ethynyl]-7-azaspiro[3.5]nonan-7-yl]phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol?

The IUPAC name of (5R,6S)-6-phenyl-5-[4-[2-[2-[4-[(9S)-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]phenyl]ethynyl]-7-azaspiro[3.5]nonan-7-yl]phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol (CID 177266568) is (5R,6S)-6-phenyl-5-[4-[2-[2-[4-[(9S)-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]phenyl]ethynyl]-7-azaspiro[3.5]nonan-7-yl]phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol.

What is the SMILES notation for (5R,6S)-6-phenyl-5-[4-[2-[2-[4-[(9S)-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]phenyl]ethynyl]-7-azaspiro[3.5]nonan-7-yl]phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol?

The canonical SMILES for (5R,6S)-6-phenyl-5-[4-[2-[2-[4-[(9S)-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]phenyl]ethynyl]-7-azaspiro[3.5]nonan-7-yl]phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol is Cc1sc2c(c1C)C(c1ccc(C#CC3CC4(CCN(c5ccc([C@@H]6c7ccc(O)cc7CC[C@@H]6c6ccccc6)cc5)CC4)C3)cc1)=N[C@@H](Cc1ncco1)c1nnc(C)n1-2.

What is the InChIKey of (5R,6S)-6-phenyl-5-[4-[2-[2-[4-[(9S)-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]phenyl]ethynyl]-7-azaspiro[3.5]nonan-7-yl]phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol?

The InChIKey is FRGWFTQPHQZPIQ-MTEIEWJNSA-N. The full InChI is InChI=1S/C53H50N6O2S/c1-33-34(2)62-52-48(33)50(55-46(30-47-54-25-28-61-47)51-57-56-35(3)59(51)52)40-13-11-36(12-14-40)9-10-37-31-53(32-37)23-26-58(27-24-53)42-18-15-39(16-19-42)49-44(38-7-5-4-6-8-38)21-17-41-29-43(60)20-22-45(41)49/h4-8,11-16,18-20,22,25,28-29,37,44,46,49,60H,17,21,23-24,26-27,30-32H2,1-3H3/t44-,46+,49+/m1/s1.

What are the key properties of (5R,6S)-6-phenyl-5-[4-[2-[2-[4-[(9S)-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]phenyl]ethynyl]-7-azaspiro[3.5]nonan-7-yl]phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol?

(5R,6S)-6-phenyl-5-[4-[2-[2-[4-[(9S)-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]phenyl]ethynyl]-7-azaspiro[3.5]nonan-7-yl]phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol has a molecular weight of 835.09 g/mol, XLogP of 10.99, 6 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-[2-[2-[4-[(9S)-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]phenyl]ethynyl]-7-azaspiro[3.5]nonan-7-yl]phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol is sourced from PubChem (CID 177266568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).