4-[4-[[4-[[1-[1-[4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-3-ethoxyphenyl]piperidine-4-carbonyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]phenyl]-5-(5-ethyl-2,4-dihydroxyphenyl)-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide

C57H66F3N13O6 — CID 167018715

IUPAC4-[4-[[4-[[1-[1-[4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-3-ethoxyphenyl]piperidine-4-carbonyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]phenyl]-5-(5-ethyl-2,4-dihydroxyphenyl)-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide
SMILESCCOc1cc(N2CCC(C(=O)N3CCC(CN4CCN(Cc5ccc(-n6c(C(=O)NCC(F)(F)F)nnc6-c6cc(CC)c(O)cc6O)cc5)CC4)CC3)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2C
InChIInChI=1S/C57H66F3N13O6/c1-5-38-29-43(48(75)31-47(38)74)50-65-66-52(53(76)62-35-57(58,59)60)73(50)40-13-11-36(12-14-40)33-69-25-27-70(28-26-69)34-37-17-21-72(22-18-37)54(77)39-19-23-71(24-20-39)41-15-16-44(49(30-41)79-6-2)63-56-61-32-46-51(64-56)67(3)45-10-8-7-9-42(45)55(78)68(46)4/h7-16,29-32,37,39,74-75H,5-6,17-28,33-35H2,1-4H3,(H,62,76)(H,61,63,64)
InChIKeyBWMCIEGHKSWIJI-UHFFFAOYSA-N
MW1086.23 g/mol
LogP7.76
Rot. Bonds15

About 4-[4-[[4-[[1-[1-[4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-3-ethoxyphenyl]piperidine-4-carbonyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]phenyl]-5-(5-ethyl-2,4-dihydroxyphenyl)-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide

4-[4-[[4-[[1-[1-[4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-3-ethoxyphenyl]piperidine-4-carbonyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]phenyl]-5-(5-ethyl-2,4-dihydroxyphenyl)-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide (PubChem CID 167018715) has the molecular formula C57H66F3N13O6 and a molecular weight of 1086.23 g/mol. Its IUPAC name is 4-[4-[[4-[[1-[1-[4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-3-ethoxyphenyl]piperidine-4-carbonyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]phenyl]-5-(5-ethyl-2,4-dihydroxyphenyl)-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name4-[4-[[4-[[1-[1-[4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-3-ethoxyphenyl]piperidine-4-carbonyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]phenyl]-5-(5-ethyl-2,4-dihydroxyphenyl)-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide
PubChem CID167018715
Molecular FormulaC57H66F3N13O6
Molecular Weight1086.23 g/mol
Exact Mass1085.52
IUPAC Name4-[4-[[4-[[1-[1-[4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-3-ethoxyphenyl]piperidine-4-carbonyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]phenyl]-5-(5-ethyl-2,4-dihydroxyphenyl)-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide
SMILESCCOc1cc(N2CCC(C(=O)N3CCC(CN4CCN(Cc5ccc(-n6c(C(=O)NCC(F)(F)F)nnc6-c6cc(CC)c(O)cc6O)cc5)CC4)CC3)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2C
InChIInChI=1S/C57H66F3N13O6/c1-5-38-29-43(48(75)31-47(38)74)50-65-66-52(53(76)62-35-57(58,59)60)73(50)40-13-11-36(12-14-40)33-69-25-27-70(28-26-69)34-37-17-21-72(22-18-37)54(77)39-19-23-71(24-20-39)41-15-16-44(49(30-41)79-6-2)63-56-61-32-46-51(64-56)67(3)45-10-8-7-9-42(45)55(78)68(46)4/h7-16,29-32,37,39,74-75H,5-6,17-28,33-35H2,1-4H3,(H,62,76)(H,61,63,64)
InChIKeyBWMCIEGHKSWIJI-UHFFFAOYSA-N
XLogP7.76
TPSA200.89 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds15
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001086.23
LogP ≤ 57.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze 4-[4-[[4-[[1-[1-[4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-3-ethoxyphenyl]piperidine-4-carbonyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]phenyl]-5-(5-ethyl-2,4-dihydroxyphenyl)-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[4-[[1-[1-[4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-3-ethoxyphenyl]piperidine-4-carbonyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]phenyl]-5-(5-ethyl-2,4-dihydroxyphenyl)-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide?
The IUPAC name of 4-[4-[[4-[[1-[1-[4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-3-ethoxyphenyl]piperidine-4-carbonyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]phenyl]-5-(5-ethyl-2,4-dihydroxyphenyl)-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide (CID 167018715) is 4-[4-[[4-[[1-[1-[4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-3-ethoxyphenyl]piperidine-4-carbonyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]phenyl]-5-(5-ethyl-2,4-dihydroxyphenyl)-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 4-[4-[[4-[[1-[1-[4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-3-ethoxyphenyl]piperidine-4-carbonyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]phenyl]-5-(5-ethyl-2,4-dihydroxyphenyl)-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 4-[4-[[4-[[1-[1-[4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-3-ethoxyphenyl]piperidine-4-carbonyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]phenyl]-5-(5-ethyl-2,4-dihydroxyphenyl)-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide is CCOc1cc(N2CCC(C(=O)N3CCC(CN4CCN(Cc5ccc(-n6c(C(=O)NCC(F)(F)F)nnc6-c6cc(CC)c(O)cc6O)cc5)CC4)CC3)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2C.
What is the InChIKey of 4-[4-[[4-[[1-[1-[4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-3-ethoxyphenyl]piperidine-4-carbonyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]phenyl]-5-(5-ethyl-2,4-dihydroxyphenyl)-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide?
The InChIKey is BWMCIEGHKSWIJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H66F3N13O6/c1-5-38-29-43(48(75)31-47(38)74)50-65-66-52(53(76)62-35-57(58,59)60)73(50)40-13-11-36(12-14-40)33-69-25-27-70(28-26-69)34-37-17-21-72(22-18-37)54(77)39-19-23-71(24-20-39)41-15-16-44(49(30-41)79-6-2)63-56-61-32-46-51(64-56)67(3)45-10-8-7-9-42(45)55(78)68(46)4/h7-16,29-32,37,39,74-75H,5-6,17-28,33-35H2,1-4H3,(H,62,76)(H,61,63,64).
What are the key properties of 4-[4-[[4-[[1-[1-[4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-3-ethoxyphenyl]piperidine-4-carbonyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]phenyl]-5-(5-ethyl-2,4-dihydroxyphenyl)-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide?
4-[4-[[4-[[1-[1-[4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-3-ethoxyphenyl]piperidine-4-carbonyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]phenyl]-5-(5-ethyl-2,4-dihydroxyphenyl)-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide has a molecular weight of 1086.23 g/mol, XLogP of 7.76, 15 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[4-[[1-[1-[4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-3-ethoxyphenyl]piperidine-4-carbonyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]phenyl]-5-(5-ethyl-2,4-dihydroxyphenyl)-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 167018715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).