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

C56H64F3N13O6 — CID 167018487

IUPAC5-(2,4-dihydroxy-5-methylphenyl)-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]-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(C)c(O)cc6O)cc5)CC4)CC3)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2C
InChIInChI=1S/C56H64F3N13O6/c1-5-78-48-29-40(14-15-43(48)62-55-60-31-45-50(63-55)66(3)44-9-7-6-8-41(44)54(77)67(45)4)70-22-18-38(19-23-70)53(76)71-20-16-37(17-21-71)33-69-26-24-68(25-27-69)32-36-10-12-39(13-11-36)72-49(42-28-35(2)46(73)30-47(42)74)64-65-51(72)52(75)61-34-56(57,58)59/h6-15,28-31,37-38,73-74H,5,16-27,32-34H2,1-4H3,(H,61,75)(H,60,62,63)
InChIKeyCXSAFCDWJVQBJZ-UHFFFAOYSA-N
MW1072.21 g/mol
LogP7.51
Rot. Bonds14

About 5-(2,4-dihydroxy-5-methylphenyl)-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]-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide

5-(2,4-dihydroxy-5-methylphenyl)-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]-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide (PubChem CID 167018487) has the molecular formula C56H64F3N13O6 and a molecular weight of 1072.21 g/mol. Its IUPAC name is 5-(2,4-dihydroxy-5-methylphenyl)-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]-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name5-(2,4-dihydroxy-5-methylphenyl)-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]-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide
PubChem CID167018487
Molecular FormulaC56H64F3N13O6
Molecular Weight1072.21 g/mol
Exact Mass1071.51
IUPAC Name5-(2,4-dihydroxy-5-methylphenyl)-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]-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(C)c(O)cc6O)cc5)CC4)CC3)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2C
InChIInChI=1S/C56H64F3N13O6/c1-5-78-48-29-40(14-15-43(48)62-55-60-31-45-50(63-55)66(3)44-9-7-6-8-41(44)54(77)67(45)4)70-22-18-38(19-23-70)53(76)71-20-16-37(17-21-71)33-69-26-24-68(25-27-69)32-36-10-12-39(13-11-36)72-49(42-28-35(2)46(73)30-47(42)74)64-65-51(72)52(75)61-34-56(57,58)59/h6-15,28-31,37-38,73-74H,5,16-27,32-34H2,1-4H3,(H,61,75)(H,60,62,63)
InChIKeyCXSAFCDWJVQBJZ-UHFFFAOYSA-N
XLogP7.51
TPSA200.89 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds14
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001072.21
LogP ≤ 57.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 5-(2,4-dihydroxy-5-methylphenyl)-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]-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 5-(2,4-dihydroxy-5-methylphenyl)-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]-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide?
The IUPAC name of 5-(2,4-dihydroxy-5-methylphenyl)-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]-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide (CID 167018487) is 5-(2,4-dihydroxy-5-methylphenyl)-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]-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 5-(2,4-dihydroxy-5-methylphenyl)-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]-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 5-(2,4-dihydroxy-5-methylphenyl)-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]-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(C)c(O)cc6O)cc5)CC4)CC3)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2C.
What is the InChIKey of 5-(2,4-dihydroxy-5-methylphenyl)-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]-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide?
The InChIKey is CXSAFCDWJVQBJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H64F3N13O6/c1-5-78-48-29-40(14-15-43(48)62-55-60-31-45-50(63-55)66(3)44-9-7-6-8-41(44)54(77)67(45)4)70-22-18-38(19-23-70)53(76)71-20-16-37(17-21-71)33-69-26-24-68(25-27-69)32-36-10-12-39(13-11-36)72-49(42-28-35(2)46(73)30-47(42)74)64-65-51(72)52(75)61-34-56(57,58)59/h6-15,28-31,37-38,73-74H,5,16-27,32-34H2,1-4H3,(H,61,75)(H,60,62,63).
What are the key properties of 5-(2,4-dihydroxy-5-methylphenyl)-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]-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide?
5-(2,4-dihydroxy-5-methylphenyl)-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]-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide has a molecular weight of 1072.21 g/mol, XLogP of 7.51, 14 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,4-dihydroxy-5-methylphenyl)-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]-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 167018487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).