4-[4-[[1-[[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]piperidin-4-yl]methyl]phenyl]-3-(2,4-dihydroxy-5-propan-2-ylphenyl)-1H-1,2,4-triazol-5-one

C48H54ClN9O4S — CID 155200750

IUPAC4-[4-[[1-[[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]piperidin-4-yl]methyl]phenyl]-3-(2,4-dihydroxy-5-propan-2-ylphenyl)-1H-1,2,4-triazol-5-one
SMILESCc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)N1CCC(CN3CCC(Cc4ccc(-n5c(-c6cc(C(C)C)c(O)cc6O)n[nH]c5=O)cc4)CC3)CC1)c1nnc(C)n1-2
InChIInChI=1S/C48H54ClN9O4S/c1-27(2)37-23-38(41(60)25-40(37)59)45-52-54-48(62)58(45)36-12-6-31(7-13-36)22-32-14-18-55(19-15-32)26-33-16-20-56(21-17-33)42(61)24-39-46-53-51-30(5)57(46)47-43(28(3)29(4)63-47)44(50-39)34-8-10-35(49)11-9-34/h6-13,23,25,27,32-33,39,59-60H,14-22,24,26H2,1-5H3,(H,54,62)/t39-/m0/s1
InChIKeyNFCDRQDPWSXCDP-KDXMTYKHSA-N
MW888.54 g/mol
LogP8.46
Rot. Bonds10

About 4-[4-[[1-[[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]piperidin-4-yl]methyl]phenyl]-3-(2,4-dihydroxy-5-propan-2-ylphenyl)-1H-1,2,4-triazol-5-one

4-[4-[[1-[[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]piperidin-4-yl]methyl]phenyl]-3-(2,4-dihydroxy-5-propan-2-ylphenyl)-1H-1,2,4-triazol-5-one (PubChem CID 155200750) has the molecular formula C48H54ClN9O4S and a molecular weight of 888.54 g/mol. Its IUPAC name is 4-[4-[[1-[[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]piperidin-4-yl]methyl]phenyl]-3-(2,4-dihydroxy-5-propan-2-ylphenyl)-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-[4-[[1-[[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]piperidin-4-yl]methyl]phenyl]-3-(2,4-dihydroxy-5-propan-2-ylphenyl)-1H-1,2,4-triazol-5-one
PubChem CID155200750
Molecular FormulaC48H54ClN9O4S
Molecular Weight888.54 g/mol
Exact Mass887.37
IUPAC Name4-[4-[[1-[[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]piperidin-4-yl]methyl]phenyl]-3-(2,4-dihydroxy-5-propan-2-ylphenyl)-1H-1,2,4-triazol-5-one
SMILESCc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)N1CCC(CN3CCC(Cc4ccc(-n5c(-c6cc(C(C)C)c(O)cc6O)n[nH]c5=O)cc4)CC3)CC1)c1nnc(C)n1-2
InChIInChI=1S/C48H54ClN9O4S/c1-27(2)37-23-38(41(60)25-40(37)59)45-52-54-48(62)58(45)36-12-6-31(7-13-36)22-32-14-18-55(19-15-32)26-33-16-20-56(21-17-33)42(61)24-39-46-53-51-30(5)57(46)47-43(28(3)29(4)63-47)44(50-39)34-8-10-35(49)11-9-34/h6-13,23,25,27,32-33,39,59-60H,14-22,24,26H2,1-5H3,(H,54,62)/t39-/m0/s1
InChIKeyNFCDRQDPWSXCDP-KDXMTYKHSA-N
XLogP8.46
TPSA157.76 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500888.54
LogP ≤ 58.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze 4-[4-[[1-[[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]piperidin-4-yl]methyl]phenyl]-3-(2,4-dihydroxy-5-propan-2-ylphenyl)-1H-1,2,4-triazol-5-one with MolForge

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Related Compounds

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]-3-fluorophenyl]-3-(2,4-dihydroxy-5-propan-2-ylphenyl)-1H-1,2,4-triazol-5-one
CID 155200791
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
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]piperazin-1-yl]methyl]phenyl]-3-(2,4-dihydroxy-5-propan-2-ylphenyl)-1H-1,2,4-triazol-5-one;2,2,2-trifluoroacetic acid
CID 169425468
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
4-[4-[[4-[[1-[2-[(9R)-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-(5-ethyl-2,4-dihydroxyphenyl)-1H-1,2,4-triazol-5-one;2,2,2-trifluoroacetic acid
CID 164988124
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
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-propan-2-ylphenyl)-N-propan-2-yl-1,2,4-triazole-3-carboxamide
CID 155200815
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-propan-2-ylphenyl)-N-(2-piperidin-1-ylethyl)-1,2,4-triazole-3-carboxamide
CID 155200770
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]-1-[4-[[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]prop-2-en-1-one
CID 155200803
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]-N-[2-[[1-[1-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperidine-4-carbonyl]piperidin-4-yl]methylamino]-2-oxoethyl]acetamide;2,2,2-trifluoroacetic acid
CID 162652589
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
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-(1,1,1-trifluoropropan-2-yl)-1,2,4-triazole-3-carboxamide
CID 167003375

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[1-[[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]piperidin-4-yl]methyl]phenyl]-3-(2,4-dihydroxy-5-propan-2-ylphenyl)-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-[4-[[1-[[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]piperidin-4-yl]methyl]phenyl]-3-(2,4-dihydroxy-5-propan-2-ylphenyl)-1H-1,2,4-triazol-5-one (CID 155200750) is 4-[4-[[1-[[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]piperidin-4-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-[[1-[[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]piperidin-4-yl]methyl]phenyl]-3-(2,4-dihydroxy-5-propan-2-ylphenyl)-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-[4-[[1-[[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]piperidin-4-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](CC(=O)N1CCC(CN3CCC(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-[[1-[[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]piperidin-4-yl]methyl]phenyl]-3-(2,4-dihydroxy-5-propan-2-ylphenyl)-1H-1,2,4-triazol-5-one?
The InChIKey is NFCDRQDPWSXCDP-KDXMTYKHSA-N. The full InChI is InChI=1S/C48H54ClN9O4S/c1-27(2)37-23-38(41(60)25-40(37)59)45-52-54-48(62)58(45)36-12-6-31(7-13-36)22-32-14-18-55(19-15-32)26-33-16-20-56(21-17-33)42(61)24-39-46-53-51-30(5)57(46)47-43(28(3)29(4)63-47)44(50-39)34-8-10-35(49)11-9-34/h6-13,23,25,27,32-33,39,59-60H,14-22,24,26H2,1-5H3,(H,54,62)/t39-/m0/s1.
What are the key properties of 4-[4-[[1-[[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]piperidin-4-yl]methyl]phenyl]-3-(2,4-dihydroxy-5-propan-2-ylphenyl)-1H-1,2,4-triazol-5-one?
4-[4-[[1-[[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]piperidin-4-yl]methyl]phenyl]-3-(2,4-dihydroxy-5-propan-2-ylphenyl)-1H-1,2,4-triazol-5-one has a molecular weight of 888.54 g/mol, XLogP of 8.46, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[1-[[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]piperidin-4-yl]methyl]phenyl]-3-(2,4-dihydroxy-5-propan-2-ylphenyl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 155200750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).