4-[[4-[6-[(1R,2R)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]pyridazin-3-yl]piperazin-1-yl]methyl]-1-[4-[(9R)-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]piperidin-4-ol

C51H54N10O3S — CID 177266452

About 4-[[4-[6-[(1R,2R)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]pyridazin-3-yl]piperazin-1-yl]methyl]-1-[4-[(9R)-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]piperidin-4-ol

4-[[4-[6-[(1R,2R)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]pyridazin-3-yl]piperazin-1-yl]methyl]-1-[4-[(9R)-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]piperidin-4-ol (PubChem CID 177266452) has the molecular formula C51H54N10O3S and a molecular weight of 887.13 g/mol. Its IUPAC name is 4-[[4-[6-[(1R,2R)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]pyridazin-3-yl]piperazin-1-yl]methyl]-1-[4-[(9R)-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]piperidin-4-ol.

Molecular Properties

• Compound Name: 4-[[4-[6-[(1R,2R)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]pyridazin-3-yl]piperazin-1-yl]methyl]-1-[4-[(9R)-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]piperidin-4-ol
• PubChem CID: 177266452
• Molecular Formula: C51H54N10O3S
• Molecular Weight: 887.13 g/mol
• Exact Mass: 886.41
• IUPAC Name: 4-[[4-[6-[(1R,2R)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]pyridazin-3-yl]piperazin-1-yl]methyl]-1-[4-[(9R)-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]piperidin-4-ol
• SMILES: Cc1sc2c(c1C)C(c1ccc(N3CCC(O)(CN4CCN(c5ccc([C@H]6c7ccc(O)cc7CC[C@H]6c6ccccc6)nn5)CC4)CC3)cc1)=N[C@H](Cc1ncco1)c1nnc(C)n1-2
• InChI: InChI=1S/C51H54N10O3S/c1-32-33(2)65-50-46(32)48(53-43(30-45-52-21-28-64-45)49-57-54-34(3)61(49)50)36-9-12-38(13-10-36)59-22-19-51(63,20-23-59)31-58-24-26-60(27-25-58)44-18-17-42(55-56-44)47-40(35-7-5-4-6-8-35)15-11-37-29-39(62)14-16-41(37)47/h4-10,12-14,16-18,21,28-29,40,43,47,62-63H,11,15,19-20,22-27,30-31H2,1-3H3/t40-,43+,47+/m0/s1
• InChIKey: DLZAOKOPNLGWPO-YXQXOBOSSA-N
• XLogP: 7.89
• TPSA: 145.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	887.13
LogP ≤ 5	7.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[6-[(1R,2R)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]pyridazin-3-yl]piperazin-1-yl]methyl]-1-[4-[(9R)-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]piperidin-4-ol?

The IUPAC name of 4-[[4-[6-[(1R,2R)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]pyridazin-3-yl]piperazin-1-yl]methyl]-1-[4-[(9R)-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]piperidin-4-ol (CID 177266452) is 4-[[4-[6-[(1R,2R)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]pyridazin-3-yl]piperazin-1-yl]methyl]-1-[4-[(9R)-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]piperidin-4-ol.

What is the SMILES notation for 4-[[4-[6-[(1R,2R)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]pyridazin-3-yl]piperazin-1-yl]methyl]-1-[4-[(9R)-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]piperidin-4-ol?

The canonical SMILES for 4-[[4-[6-[(1R,2R)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]pyridazin-3-yl]piperazin-1-yl]methyl]-1-[4-[(9R)-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]piperidin-4-ol is Cc1sc2c(c1C)C(c1ccc(N3CCC(O)(CN4CCN(c5ccc([C@H]6c7ccc(O)cc7CC[C@H]6c6ccccc6)nn5)CC4)CC3)cc1)=N[C@H](Cc1ncco1)c1nnc(C)n1-2.

What is the InChIKey of 4-[[4-[6-[(1R,2R)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]pyridazin-3-yl]piperazin-1-yl]methyl]-1-[4-[(9R)-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]piperidin-4-ol?

The InChIKey is DLZAOKOPNLGWPO-YXQXOBOSSA-N. The full InChI is InChI=1S/C51H54N10O3S/c1-32-33(2)65-50-46(32)48(53-43(30-45-52-21-28-64-45)49-57-54-34(3)61(49)50)36-9-12-38(13-10-36)59-22-19-51(63,20-23-59)31-58-24-26-60(27-25-58)44-18-17-42(55-56-44)47-40(35-7-5-4-6-8-35)15-11-37-29-39(62)14-16-41(37)47/h4-10,12-14,16-18,21,28-29,40,43,47,62-63H,11,15,19-20,22-27,30-31H2,1-3H3/t40-,43+,47+/m0/s1.

What are the key properties of 4-[[4-[6-[(1R,2R)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]pyridazin-3-yl]piperazin-1-yl]methyl]-1-[4-[(9R)-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]piperidin-4-ol?

4-[[4-[6-[(1R,2R)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]pyridazin-3-yl]piperazin-1-yl]methyl]-1-[4-[(9R)-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]piperidin-4-ol has a molecular weight of 887.13 g/mol, XLogP of 7.89, 9 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[6-[(1R,2R)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]pyridazin-3-yl]piperazin-1-yl]methyl]-1-[4-[(9R)-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]piperidin-4-ol is sourced from PubChem (CID 177266452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).