4-[4-[[4-[[1-[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]ethyl]piperidin-4-yl]methyl]piperidin-1-yl]methyl]phenyl]-3-(2,4-dihydroxy-5-propan-2-ylphenyl)-1H-1,2,4-triazol-5-one

C48H56ClN9O3S — CID 162767154

About 4-[4-[[4-[[1-[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]ethyl]piperidin-4-yl]methyl]piperidin-1-yl]methyl]phenyl]-3-(2,4-dihydroxy-5-propan-2-ylphenyl)-1H-1,2,4-triazol-5-one

4-[4-[[4-[[1-[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]ethyl]piperidin-4-yl]methyl]piperidin-1-yl]methyl]phenyl]-3-(2,4-dihydroxy-5-propan-2-ylphenyl)-1H-1,2,4-triazol-5-one (PubChem CID 162767154) has the molecular formula C48H56ClN9O3S and a molecular weight of 874.56 g/mol. Its IUPAC name is 4-[4-[[4-[[1-[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]ethyl]piperidin-4-yl]methyl]piperidin-1-yl]methyl]phenyl]-3-(2,4-dihydroxy-5-propan-2-ylphenyl)-1H-1,2,4-triazol-5-one.

Molecular Properties

• Compound Name: 4-[4-[[4-[[1-[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]ethyl]piperidin-4-yl]methyl]piperidin-1-yl]methyl]phenyl]-3-(2,4-dihydroxy-5-propan-2-ylphenyl)-1H-1,2,4-triazol-5-one
• PubChem CID: 162767154
• Molecular Formula: C48H56ClN9O3S
• Molecular Weight: 874.56 g/mol
• Exact Mass: 873.39
• IUPAC Name: 4-[4-[[4-[[1-[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]ethyl]piperidin-4-yl]methyl]piperidin-1-yl]methyl]phenyl]-3-(2,4-dihydroxy-5-propan-2-ylphenyl)-1H-1,2,4-triazol-5-one
• SMILES: Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CCN1CCC(CC3CCN(Cc4ccc(-n5c(-c6cc(C(C)C)c(O)cc6O)n[nH]c5=O)cc4)CC3)CC1)c1nnc(C)n1-2
• InChI: InChI=1S/C48H56ClN9O3S/c1-28(2)38-25-39(42(60)26-41(38)59)45-52-54-48(61)58(45)37-12-6-34(7-13-37)27-56-21-16-33(17-22-56)24-32-14-19-55(20-15-32)23-18-40-46-53-51-31(5)57(46)47-43(29(3)30(4)62-47)44(50-40)35-8-10-36(49)11-9-35/h6-13,25-26,28,32-33,40,59-60H,14-24,27H2,1-5H3,(H,54,61)/t40-/m0/s1
• InChIKey: SUAQQONJVBRJEC-FAIXQHPJSA-N
• XLogP: 9.28
• TPSA: 140.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	874.56
LogP ≤ 5	9.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[4-[[1-[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]ethyl]piperidin-4-yl]methyl]piperidin-1-yl]methyl]phenyl]-3-(2,4-dihydroxy-5-propan-2-ylphenyl)-1H-1,2,4-triazol-5-one?

The IUPAC name of 4-[4-[[4-[[1-[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]ethyl]piperidin-4-yl]methyl]piperidin-1-yl]methyl]phenyl]-3-(2,4-dihydroxy-5-propan-2-ylphenyl)-1H-1,2,4-triazol-5-one (CID 162767154) is 4-[4-[[4-[[1-[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]ethyl]piperidin-4-yl]methyl]piperidin-1-yl]methyl]phenyl]-3-(2,4-dihydroxy-5-propan-2-ylphenyl)-1H-1,2,4-triazol-5-one.

What is the SMILES notation for 4-[4-[[4-[[1-[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]ethyl]piperidin-4-yl]methyl]piperidin-1-yl]methyl]phenyl]-3-(2,4-dihydroxy-5-propan-2-ylphenyl)-1H-1,2,4-triazol-5-one?

The canonical SMILES for 4-[4-[[4-[[1-[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]ethyl]piperidin-4-yl]methyl]piperidin-1-yl]methyl]phenyl]-3-(2,4-dihydroxy-5-propan-2-ylphenyl)-1H-1,2,4-triazol-5-one is Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CCN1CCC(CC3CCN(Cc4ccc(-n5c(-c6cc(C(C)C)c(O)cc6O)n[nH]c5=O)cc4)CC3)CC1)c1nnc(C)n1-2.

What is the InChIKey of 4-[4-[[4-[[1-[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]ethyl]piperidin-4-yl]methyl]piperidin-1-yl]methyl]phenyl]-3-(2,4-dihydroxy-5-propan-2-ylphenyl)-1H-1,2,4-triazol-5-one?

The InChIKey is SUAQQONJVBRJEC-FAIXQHPJSA-N. The full InChI is InChI=1S/C48H56ClN9O3S/c1-28(2)38-25-39(42(60)26-41(38)59)45-52-54-48(61)58(45)37-12-6-34(7-13-37)27-56-21-16-33(17-22-56)24-32-14-19-55(20-15-32)23-18-40-46-53-51-31(5)57(46)47-43(29(3)30(4)62-47)44(50-40)35-8-10-36(49)11-9-35/h6-13,25-26,28,32-33,40,59-60H,14-24,27H2,1-5H3,(H,54,61)/t40-/m0/s1.

What are the key properties of 4-[4-[[4-[[1-[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]ethyl]piperidin-4-yl]methyl]piperidin-1-yl]methyl]phenyl]-3-(2,4-dihydroxy-5-propan-2-ylphenyl)-1H-1,2,4-triazol-5-one?

4-[4-[[4-[[1-[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]ethyl]piperidin-4-yl]methyl]piperidin-1-yl]methyl]phenyl]-3-(2,4-dihydroxy-5-propan-2-ylphenyl)-1H-1,2,4-triazol-5-one has a molecular weight of 874.56 g/mol, XLogP of 9.28, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[4-[[1-[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]ethyl]piperidin-4-yl]methyl]piperidin-1-yl]methyl]phenyl]-3-(2,4-dihydroxy-5-propan-2-ylphenyl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 162767154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).