[4-[3-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonyliminomethyl]-3-oxopropyl]phenyl] 4-[4-[8-(6-methoxy-3-pyridinyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate

C69H72F3N13O10 — CID 166964830

About [4-[3-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonyliminomethyl]-3-oxopropyl]phenyl] 4-[4-[8-(6-methoxy-3-pyridinyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate

[4-[3-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonyliminomethyl]-3-oxopropyl]phenyl] 4-[4-[8-(6-methoxy-3-pyridinyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate (PubChem CID 166964830) has the molecular formula C69H72F3N13O10 and a molecular weight of 1300.41 g/mol. Its IUPAC name is [4-[3-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonyliminomethyl]-3-oxopropyl]phenyl] 4-[4-[8-(6-methoxy-3-pyridinyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: [4-[3-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonyliminomethyl]-3-oxopropyl]phenyl] 4-[4-[8-(6-methoxy-3-pyridinyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate
• PubChem CID: 166964830
• Molecular Formula: C69H72F3N13O10
• Molecular Weight: 1300.41 g/mol
• Exact Mass: 1299.55
• IUPAC Name: [4-[3-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonyliminomethyl]-3-oxopropyl]phenyl] 4-[4-[8-(6-methoxy-3-pyridinyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate
• SMILES: CCNC(=O)c1nnc(-c2cc(C(C)C)c(O)cc2O)n1-c1ccc(CN2CCN(C(=O)C(C=NC(=O)OC(C)(C)C)Cc3ccc(OC(=O)N4CCN(c5ccc(-n6c(=O)n(C)c7cnc8ccc(-c9ccc(OC)nc9)cc8c76)cc5C(F)(F)F)CC4)cc3)CC2)cc1
• InChI: InChI=1S/C69H72F3N13O10/c1-9-73-63(88)62-78-77-61(52-35-50(41(2)3)57(86)36-58(52)87)85(62)47-16-10-43(11-17-47)40-80-24-26-82(27-25-80)64(89)46(38-76-65(90)95-68(4,5)6)32-42-12-19-49(20-13-42)94-67(92)83-30-28-81(29-31-83)55-22-18-48(34-53(55)69(70,71)72)84-60-51-33-44(45-15-23-59(93-8)75-37-45)14-21-54(51)74-39-56(60)79(7)66(84)91/h10-23,33-39,41,46,86-87H,9,24-32,40H2,1-8H3,(H,73,88)
• InChIKey: KVPYFALONINIMN-UHFFFAOYSA-N
• XLogP: 10.33
• TPSA: 257.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 19
• Rotatable Bonds: 16
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1300.41
LogP ≤ 5	10.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[3-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonyliminomethyl]-3-oxopropyl]phenyl] 4-[4-[8-(6-methoxy-3-pyridinyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate?

The IUPAC name of [4-[3-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonyliminomethyl]-3-oxopropyl]phenyl] 4-[4-[8-(6-methoxy-3-pyridinyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate (CID 166964830) is [4-[3-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonyliminomethyl]-3-oxopropyl]phenyl] 4-[4-[8-(6-methoxy-3-pyridinyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate.

What is the SMILES notation for [4-[3-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonyliminomethyl]-3-oxopropyl]phenyl] 4-[4-[8-(6-methoxy-3-pyridinyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate?

The canonical SMILES for [4-[3-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonyliminomethyl]-3-oxopropyl]phenyl] 4-[4-[8-(6-methoxy-3-pyridinyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate is CCNC(=O)c1nnc(-c2cc(C(C)C)c(O)cc2O)n1-c1ccc(CN2CCN(C(=O)C(C=NC(=O)OC(C)(C)C)Cc3ccc(OC(=O)N4CCN(c5ccc(-n6c(=O)n(C)c7cnc8ccc(-c9ccc(OC)nc9)cc8c76)cc5C(F)(F)F)CC4)cc3)CC2)cc1.

What is the InChIKey of [4-[3-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonyliminomethyl]-3-oxopropyl]phenyl] 4-[4-[8-(6-methoxy-3-pyridinyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate?

The InChIKey is KVPYFALONINIMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H72F3N13O10/c1-9-73-63(88)62-78-77-61(52-35-50(41(2)3)57(86)36-58(52)87)85(62)47-16-10-43(11-17-47)40-80-24-26-82(27-25-80)64(89)46(38-76-65(90)95-68(4,5)6)32-42-12-19-49(20-13-42)94-67(92)83-30-28-81(29-31-83)55-22-18-48(34-53(55)69(70,71)72)84-60-51-33-44(45-15-23-59(93-8)75-37-45)14-21-54(51)74-39-56(60)79(7)66(84)91/h10-23,33-39,41,46,86-87H,9,24-32,40H2,1-8H3,(H,73,88).

What are the key properties of [4-[3-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonyliminomethyl]-3-oxopropyl]phenyl] 4-[4-[8-(6-methoxy-3-pyridinyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate?

[4-[3-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonyliminomethyl]-3-oxopropyl]phenyl] 4-[4-[8-(6-methoxy-3-pyridinyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate has a molecular weight of 1300.41 g/mol, XLogP of 10.33, 16 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[3-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonyliminomethyl]-3-oxopropyl]phenyl] 4-[4-[8-(6-methoxy-3-pyridinyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 166964830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).