tert-butyl 4-[[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]methyl]piperidine-1-carboxylate;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]acetic acid;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-(2,4-dihydroxy-5-propan-2-ylphenyl)-1H-1,2,4-triazol-5-one;3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-[[4-(piperidin-4-ylmethyl)piperazin-1-yl]methyl]phenyl]-1H-1,2,4-triazol-5-one;hydrochloride

C127H155Cl3N26O14S2 — CID 165043012

About tert-butyl 4-[[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]methyl]piperidine-1-carboxylate;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]acetic acid;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-(2,4-dihydroxy-5-propan-2-ylphenyl)-1H-1,2,4-triazol-5-one;3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-[[4-(piperidin-4-ylmethyl)piperazin-1-yl]methyl]phenyl]-1H-1,2,4-triazol-5-one;hydrochloride

tert-butyl 4-[[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]methyl]piperidine-1-carboxylate;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]acetic acid;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-(2,4-dihydroxy-5-propan-2-ylphenyl)-1H-1,2,4-triazol-5-one;3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-[[4-(piperidin-4-ylmethyl)piperazin-1-yl]methyl]phenyl]-1H-1,2,4-triazol-5-one;hydrochloride (PubChem CID 165043012) has the molecular formula C127H155Cl3N26O14S2 and a molecular weight of 2440.30 g/mol. Its IUPAC name is tert-butyl 4-[[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]methyl]piperidine-1-carboxylate;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]acetic acid;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-(2,4-dihydroxy-5-propan-2-ylphenyl)-1H-1,2,4-triazol-5-one;3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-[[4-(piperidin-4-ylmethyl)piperazin-1-yl]methyl]phenyl]-1H-1,2,4-triazol-5-one;hydrochloride.

Molecular Properties

• Compound Name: tert-butyl 4-[[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]methyl]piperidine-1-carboxylate;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]acetic acid;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-(2,4-dihydroxy-5-propan-2-ylphenyl)-1H-1,2,4-triazol-5-one;3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-[[4-(piperidin-4-ylmethyl)piperazin-1-yl]methyl]phenyl]-1H-1,2,4-triazol-5-one;hydrochloride
• PubChem CID: 165043012
• Molecular Formula: C127H155Cl3N26O14S2
• Molecular Weight: 2440.30 g/mol
• Exact Mass: 2437.07
• IUPAC Name: tert-butyl 4-[[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]methyl]piperidine-1-carboxylate;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]acetic acid;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-(2,4-dihydroxy-5-propan-2-ylphenyl)-1H-1,2,4-triazol-5-one;3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-[[4-(piperidin-4-ylmethyl)piperazin-1-yl]methyl]phenyl]-1H-1,2,4-triazol-5-one;hydrochloride
• SMILES: CC(C)c1cc(-c2n[nH]c(=O)n2-c2ccc(CN3CCN(CC4CCN(C(=O)OC(C)(C)C)CC4)CC3)cc2)c(O)cc1O.CC(C)c1cc(-c2n[nH]c(=O)n2-c2ccc(CN3CCN(CC4CCNCC4)CC3)cc2)c(O)cc1O.Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)N1CCC(CN3CCN(Cc4ccc(-n5c(-c6cc(C(C)C)c(O)cc6O)n[nH]c5=O)cc4)CC3)CC1)c1nnc(C)n1-2.Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)O)c1nnc(C)n1-2.Cl
• InChI: InChI=1S/C47H53ClN10O4S.C33H46N6O5.C28H38N6O3.C19H17ClN4O2S.ClH/c1-27(2)36-22-37(40(60)24-39(36)59)44-51-53-47(62)58(44)35-12-6-31(7-13-35)25-54-18-20-55(21-19-54)26-32-14-16-56(17-15-32)41(61)23-38-45-52-50-30(5)57(45)46-42(28(3)29(4)63-46)43(49-38)33-8-10-34(48)11-9-33;1-22(2)26-18-27(29(41)19-28(26)40)30-34-35-31(42)39(30)25-8-6-23(7-9-25)20-36-14-16-37(17-15-36)21-24-10-12-38(13-11-24)32(43)44-33(3,4)5;1-19(2)23-15-24(26(36)16-25(23)35)27-30-31-28(37)34(27)22-5-3-20(4-6-22)17-32-11-13-33(14-12-32)18-21-7-9-29-10-8-21;1-9-10(2)27-19-16(9)17(12-4-6-13(20)7-5-12)21-14(8-15(25)26)18-23-22-11(3)24(18)19;/h6-13,22,24,27,32,38,59-60H,14-21,23,25-26H2,1-5H3,(H,53,62);6-9,18-19,22,24,40-41H,10-17,20-21H2,1-5H3,(H,35,42);3-6,15-16,19,21,29,35-36H,7-14,17-18H2,1-2H3,(H,31,37);4-7,14H,8H2,1-3H3,(H,25,26);1H/t38-;;;14-;/m0..0./s1
• InChIKey: VADKLOVMYVRKQA-STCNMFKYSA-N
• XLogP: 19.42
• TPSA: 478.18 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 36
• Rotatable Bonds: 27
• Heavy Atoms: 172
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2440.30
LogP ≤ 5	19.42
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	36

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]methyl]piperidine-1-carboxylate;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]acetic acid;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-(2,4-dihydroxy-5-propan-2-ylphenyl)-1H-1,2,4-triazol-5-one;3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-[[4-(piperidin-4-ylmethyl)piperazin-1-yl]methyl]phenyl]-1H-1,2,4-triazol-5-one;hydrochloride?

The IUPAC name of tert-butyl 4-[[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]methyl]piperidine-1-carboxylate;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]acetic acid;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-(2,4-dihydroxy-5-propan-2-ylphenyl)-1H-1,2,4-triazol-5-one;3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-[[4-(piperidin-4-ylmethyl)piperazin-1-yl]methyl]phenyl]-1H-1,2,4-triazol-5-one;hydrochloride (CID 165043012) is tert-butyl 4-[[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]methyl]piperidine-1-carboxylate;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]acetic acid;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-(2,4-dihydroxy-5-propan-2-ylphenyl)-1H-1,2,4-triazol-5-one;3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-[[4-(piperidin-4-ylmethyl)piperazin-1-yl]methyl]phenyl]-1H-1,2,4-triazol-5-one;hydrochloride.

What is the SMILES notation for tert-butyl 4-[[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]methyl]piperidine-1-carboxylate;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]acetic acid;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-(2,4-dihydroxy-5-propan-2-ylphenyl)-1H-1,2,4-triazol-5-one;3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-[[4-(piperidin-4-ylmethyl)piperazin-1-yl]methyl]phenyl]-1H-1,2,4-triazol-5-one;hydrochloride?

The canonical SMILES for tert-butyl 4-[[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]methyl]piperidine-1-carboxylate;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]acetic acid;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-(2,4-dihydroxy-5-propan-2-ylphenyl)-1H-1,2,4-triazol-5-one;3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-[[4-(piperidin-4-ylmethyl)piperazin-1-yl]methyl]phenyl]-1H-1,2,4-triazol-5-one;hydrochloride is CC(C)c1cc(-c2n[nH]c(=O)n2-c2ccc(CN3CCN(CC4CCN(C(=O)OC(C)(C)C)CC4)CC3)cc2)c(O)cc1O.CC(C)c1cc(-c2n[nH]c(=O)n2-c2ccc(CN3CCN(CC4CCNCC4)CC3)cc2)c(O)cc1O.Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)N1CCC(CN3CCN(Cc4ccc(-n5c(-c6cc(C(C)C)c(O)cc6O)n[nH]c5=O)cc4)CC3)CC1)c1nnc(C)n1-2.Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)O)c1nnc(C)n1-2.Cl.

What is the InChIKey of tert-butyl 4-[[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]methyl]piperidine-1-carboxylate;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]acetic acid;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-(2,4-dihydroxy-5-propan-2-ylphenyl)-1H-1,2,4-triazol-5-one;3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-[[4-(piperidin-4-ylmethyl)piperazin-1-yl]methyl]phenyl]-1H-1,2,4-triazol-5-one;hydrochloride?

The InChIKey is VADKLOVMYVRKQA-STCNMFKYSA-N. The full InChI is InChI=1S/C47H53ClN10O4S.C33H46N6O5.C28H38N6O3.C19H17ClN4O2S.ClH/c1-27(2)36-22-37(40(60)24-39(36)59)44-51-53-47(62)58(44)35-12-6-31(7-13-35)25-54-18-20-55(21-19-54)26-32-14-16-56(17-15-32)41(61)23-38-45-52-50-30(5)57(45)46-42(28(3)29(4)63-46)43(49-38)33-8-10-34(48)11-9-33;1-22(2)26-18-27(29(41)19-28(26)40)30-34-35-31(42)39(30)25-8-6-23(7-9-25)20-36-14-16-37(17-15-36)21-24-10-12-38(13-11-24)32(43)44-33(3,4)5;1-19(2)23-15-24(26(36)16-25(23)35)27-30-31-28(37)34(27)22-5-3-20(4-6-22)17-32-11-13-33(14-12-32)18-21-7-9-29-10-8-21;1-9-10(2)27-19-16(9)17(12-4-6-13(20)7-5-12)21-14(8-15(25)26)18-23-22-11(3)24(18)19;/h6-13,22,24,27,32,38,59-60H,14-21,23,25-26H2,1-5H3,(H,53,62);6-9,18-19,22,24,40-41H,10-17,20-21H2,1-5H3,(H,35,42);3-6,15-16,19,21,29,35-36H,7-14,17-18H2,1-2H3,(H,31,37);4-7,14H,8H2,1-3H3,(H,25,26);1H/t38-;;;14-;/m0..0./s1.

What are the key properties of tert-butyl 4-[[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]methyl]piperidine-1-carboxylate;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]acetic acid;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-(2,4-dihydroxy-5-propan-2-ylphenyl)-1H-1,2,4-triazol-5-one;3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-[[4-(piperidin-4-ylmethyl)piperazin-1-yl]methyl]phenyl]-1H-1,2,4-triazol-5-one;hydrochloride?

tert-butyl 4-[[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]methyl]piperidine-1-carboxylate;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]acetic acid;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-(2,4-dihydroxy-5-propan-2-ylphenyl)-1H-1,2,4-triazol-5-one;3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-[[4-(piperidin-4-ylmethyl)piperazin-1-yl]methyl]phenyl]-1H-1,2,4-triazol-5-one;hydrochloride has a molecular weight of 2440.30 g/mol, XLogP of 19.42, 27 rotatable bonds, 11 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]methyl]piperidine-1-carboxylate;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]acetic acid;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-(2,4-dihydroxy-5-propan-2-ylphenyl)-1H-1,2,4-triazol-5-one;3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-[[4-(piperidin-4-ylmethyl)piperazin-1-yl]methyl]phenyl]-1H-1,2,4-triazol-5-one;hydrochloride is sourced from PubChem (CID 165043012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).