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-(2,4-dihydroxy-5-methylphenyl)-N-ethyl-1,2,4-triazole-3-carboxamide

C48H54ClN11O4S — CID 164995473

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-(2,4-dihydroxy-5-methylphenyl)-N-ethyl-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-(2,4-dihydroxy-5-methylphenyl)-N-ethyl-1,2,4-triazole-3-carboxamide (PubChem CID 164995473) has the molecular formula C48H54ClN11O4S and a molecular weight of 916.55 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]-5-(2,4-dihydroxy-5-methylphenyl)-N-ethyl-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-(2,4-dihydroxy-5-methylphenyl)-N-ethyl-1,2,4-triazole-3-carboxamide
• PubChem CID: 164995473
• Molecular Formula: C48H54ClN11O4S
• Molecular Weight: 916.55 g/mol
• Exact Mass: 915.38
• 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]-5-(2,4-dihydroxy-5-methylphenyl)-N-ethyl-1,2,4-triazole-3-carboxamide
• SMILES: CCNC(=O)c1nnc(-c2cc(C)c(O)cc2O)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/C48H54ClN11O4S/c1-6-50-47(64)46-55-53-44(37-23-28(2)39(61)25-40(37)62)60(46)36-13-7-32(8-14-36)26-56-19-21-57(22-20-56)27-33-15-17-58(18-16-33)41(63)24-38-45-54-52-31(5)59(45)48-42(29(3)30(4)65-48)43(51-38)34-9-11-35(49)12-10-34/h7-14,23,25,33,38,61-62H,6,15-22,24,26-27H2,1-5H3,(H,50,64)/t38-/m0/s1
• InChIKey: HMOIIJFJXJMFGP-LHEWISCISA-N
• XLogP: 6.96
• TPSA: 170.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	916.55
LogP ≤ 5	6.96
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-(2,4-dihydroxy-5-methylphenyl)-N-ethyl-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-(2,4-dihydroxy-5-methylphenyl)-N-ethyl-1,2,4-triazole-3-carboxamide (CID 164995473) 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-(2,4-dihydroxy-5-methylphenyl)-N-ethyl-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-(2,4-dihydroxy-5-methylphenyl)-N-ethyl-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-(2,4-dihydroxy-5-methylphenyl)-N-ethyl-1,2,4-triazole-3-carboxamide is CCNC(=O)c1nnc(-c2cc(C)c(O)cc2O)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]-5-(2,4-dihydroxy-5-methylphenyl)-N-ethyl-1,2,4-triazole-3-carboxamide?

The InChIKey is HMOIIJFJXJMFGP-LHEWISCISA-N. The full InChI is InChI=1S/C48H54ClN11O4S/c1-6-50-47(64)46-55-53-44(37-23-28(2)39(61)25-40(37)62)60(46)36-13-7-32(8-14-36)26-56-19-21-57(22-20-56)27-33-15-17-58(18-16-33)41(63)24-38-45-54-52-31(5)59(45)48-42(29(3)30(4)65-48)43(51-38)34-9-11-35(49)12-10-34/h7-14,23,25,33,38,61-62H,6,15-22,24,26-27H2,1-5H3,(H,50,64)/t38-/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-(2,4-dihydroxy-5-methylphenyl)-N-ethyl-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-(2,4-dihydroxy-5-methylphenyl)-N-ethyl-1,2,4-triazole-3-carboxamide has a molecular weight of 916.55 g/mol, XLogP of 6.96, 11 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-(2,4-dihydroxy-5-methylphenyl)-N-ethyl-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 164995473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).