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]acetyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]phenyl]-3-(4-hydroxy-2-methoxy-5-propan-2-ylphenyl)-1H-1,2,4-triazol-5-one

C48H55ClN10O4S — CID 167003372

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]acetyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]phenyl]-3-(4-hydroxy-2-methoxy-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]acetyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]phenyl]-3-(4-hydroxy-2-methoxy-5-propan-2-ylphenyl)-1H-1,2,4-triazol-5-one (PubChem CID 167003372) has the molecular formula C48H55ClN10O4S and a molecular weight of 903.55 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]acetyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]phenyl]-3-(4-hydroxy-2-methoxy-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]acetyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]phenyl]-3-(4-hydroxy-2-methoxy-5-propan-2-ylphenyl)-1H-1,2,4-triazol-5-one
• PubChem CID: 167003372
• Molecular Formula: C48H55ClN10O4S
• Molecular Weight: 903.55 g/mol
• Exact Mass: 902.38
• 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]acetyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]phenyl]-3-(4-hydroxy-2-methoxy-5-propan-2-ylphenyl)-1H-1,2,4-triazol-5-one
• SMILES: COc1cc(O)c(C(C)C)cc1-c1n[nH]c(=O)n1-c1ccc(CN2CCN(CC3CCN(C(=O)C[C@@H]4N=C(c5ccc(Cl)cc5)c5c(sc(C)c5C)-n5c(C)nnc54)CC3)CC2)cc1
• InChI: InChI=1S/C48H55ClN10O4S/c1-28(2)37-23-38(41(63-6)25-40(37)60)45-52-54-48(62)59(45)36-13-7-32(8-14-36)26-55-19-21-56(22-20-55)27-33-15-17-57(18-16-33)42(61)24-39-46-53-51-31(5)58(46)47-43(29(3)30(4)64-47)44(50-39)34-9-11-35(49)12-10-34/h7-14,23,25,28,33,39,60H,15-22,24,26-27H2,1-6H3,(H,54,62)/t39-/m0/s1
• InChIKey: TXGYAFMCYFWPFO-KDXMTYKHSA-N
• XLogP: 7.62
• TPSA: 150.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	903.55
LogP ≤ 5	7.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

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]acetyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]phenyl]-3-(4-hydroxy-2-methoxy-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]acetyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]phenyl]-3-(4-hydroxy-2-methoxy-5-propan-2-ylphenyl)-1H-1,2,4-triazol-5-one (CID 167003372) 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]acetyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]phenyl]-3-(4-hydroxy-2-methoxy-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]acetyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]phenyl]-3-(4-hydroxy-2-methoxy-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]acetyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]phenyl]-3-(4-hydroxy-2-methoxy-5-propan-2-ylphenyl)-1H-1,2,4-triazol-5-one is COc1cc(O)c(C(C)C)cc1-c1n[nH]c(=O)n1-c1ccc(CN2CCN(CC3CCN(C(=O)C[C@@H]4N=C(c5ccc(Cl)cc5)c5c(sc(C)c5C)-n5c(C)nnc54)CC3)CC2)cc1.

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]acetyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]phenyl]-3-(4-hydroxy-2-methoxy-5-propan-2-ylphenyl)-1H-1,2,4-triazol-5-one?

The InChIKey is TXGYAFMCYFWPFO-KDXMTYKHSA-N. The full InChI is InChI=1S/C48H55ClN10O4S/c1-28(2)37-23-38(41(63-6)25-40(37)60)45-52-54-48(62)59(45)36-13-7-32(8-14-36)26-55-19-21-56(22-20-55)27-33-15-17-57(18-16-33)42(61)24-39-46-53-51-31(5)58(46)47-43(29(3)30(4)64-47)44(50-39)34-9-11-35(49)12-10-34/h7-14,23,25,28,33,39,60H,15-22,24,26-27H2,1-6H3,(H,54,62)/t39-/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]acetyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]phenyl]-3-(4-hydroxy-2-methoxy-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]acetyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]phenyl]-3-(4-hydroxy-2-methoxy-5-propan-2-ylphenyl)-1H-1,2,4-triazol-5-one has a molecular weight of 903.55 g/mol, XLogP of 7.62, 11 rotatable bonds, 2 hydrogen bond donors, and 13 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]acetyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]phenyl]-3-(4-hydroxy-2-methoxy-5-propan-2-ylphenyl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 167003372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).