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]-5-(5-ethyl-2,4-dihydroxyphenyl)-N-(1-methylcyclopropyl)-1,2,4-triazole-3-carboxamide

C51H58ClN11O4S — CID 167003371

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]-5-(5-ethyl-2,4-dihydroxyphenyl)-N-(1-methylcyclopropyl)-1,2,4-triazole-3-carboxamide

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]-5-(5-ethyl-2,4-dihydroxyphenyl)-N-(1-methylcyclopropyl)-1,2,4-triazole-3-carboxamide (PubChem CID 167003371) has the molecular formula C51H58ClN11O4S and a molecular weight of 956.62 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]-5-(5-ethyl-2,4-dihydroxyphenyl)-N-(1-methylcyclopropyl)-1,2,4-triazole-3-carboxamide.

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]-5-(5-ethyl-2,4-dihydroxyphenyl)-N-(1-methylcyclopropyl)-1,2,4-triazole-3-carboxamide
• PubChem CID: 167003371
• Molecular Formula: C51H58ClN11O4S
• Molecular Weight: 956.62 g/mol
• Exact Mass: 955.41
• 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]-5-(5-ethyl-2,4-dihydroxyphenyl)-N-(1-methylcyclopropyl)-1,2,4-triazole-3-carboxamide
• SMILES: CCc1cc(-c2nnc(C(=O)NC3(C)CC3)n2-c2ccc(CN3CCN(CC4CCN(C(=O)C[C@@H]5N=C(c6ccc(Cl)cc6)c6c(sc(C)c6C)-n6c(C)nnc65)CC4)CC3)cc2)c(O)cc1O
• InChI: InChI=1S/C51H58ClN11O4S/c1-6-35-25-39(42(65)27-41(35)64)46-56-58-48(49(67)54-51(5)17-18-51)63(46)38-13-7-33(8-14-38)28-59-21-23-60(24-22-59)29-34-15-19-61(20-16-34)43(66)26-40-47-57-55-32(4)62(47)50-44(30(2)31(3)68-50)45(53-40)36-9-11-37(52)12-10-36/h7-14,25,27,34,40,64-65H,6,15-24,26,28-29H2,1-5H3,(H,54,67)/t40-/m0/s1
• InChIKey: ZHFCIQAQIOGGAX-FAIXQHPJSA-N
• XLogP: 7.75
• TPSA: 170.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	956.62
LogP ≤ 5	7.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

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]-5-(5-ethyl-2,4-dihydroxyphenyl)-N-(1-methylcyclopropyl)-1,2,4-triazole-3-carboxamide?

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]-5-(5-ethyl-2,4-dihydroxyphenyl)-N-(1-methylcyclopropyl)-1,2,4-triazole-3-carboxamide (CID 167003371) 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]-5-(5-ethyl-2,4-dihydroxyphenyl)-N-(1-methylcyclopropyl)-1,2,4-triazole-3-carboxamide.

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]-5-(5-ethyl-2,4-dihydroxyphenyl)-N-(1-methylcyclopropyl)-1,2,4-triazole-3-carboxamide?

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]-5-(5-ethyl-2,4-dihydroxyphenyl)-N-(1-methylcyclopropyl)-1,2,4-triazole-3-carboxamide is CCc1cc(-c2nnc(C(=O)NC3(C)CC3)n2-c2ccc(CN3CCN(CC4CCN(C(=O)C[C@@H]5N=C(c6ccc(Cl)cc6)c6c(sc(C)c6C)-n6c(C)nnc65)CC4)CC3)cc2)c(O)cc1O.

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]-5-(5-ethyl-2,4-dihydroxyphenyl)-N-(1-methylcyclopropyl)-1,2,4-triazole-3-carboxamide?

The InChIKey is ZHFCIQAQIOGGAX-FAIXQHPJSA-N. The full InChI is InChI=1S/C51H58ClN11O4S/c1-6-35-25-39(42(65)27-41(35)64)46-56-58-48(49(67)54-51(5)17-18-51)63(46)38-13-7-33(8-14-38)28-59-21-23-60(24-22-59)29-34-15-19-61(20-16-34)43(66)26-40-47-57-55-32(4)62(47)50-44(30(2)31(3)68-50)45(53-40)36-9-11-37(52)12-10-36/h7-14,25,27,34,40,64-65H,6,15-24,26,28-29H2,1-5H3,(H,54,67)/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]acetyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]phenyl]-5-(5-ethyl-2,4-dihydroxyphenyl)-N-(1-methylcyclopropyl)-1,2,4-triazole-3-carboxamide?

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]-5-(5-ethyl-2,4-dihydroxyphenyl)-N-(1-methylcyclopropyl)-1,2,4-triazole-3-carboxamide has a molecular weight of 956.62 g/mol, XLogP of 7.75, 12 rotatable bonds, 3 hydrogen bond donors, and 14 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]-5-(5-ethyl-2,4-dihydroxyphenyl)-N-(1-methylcyclopropyl)-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 167003371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).