[4-[2-[4-[[4-[3-(ethylcarbamoyl)-5-(4-hydroxy-2-methoxy-5-propan-2-ylphenyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-2-oxoethyl]phenyl] 4-[4-[8-(6-methoxy-2H-pyridin-3-ylidene)-3-methyl-2-oxo-5aH-imidazo[4,5-c]quinolin-1-yl]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate

C63H65F3N12O8 — CID 162615456

About [4-[2-[4-[[4-[3-(ethylcarbamoyl)-5-(4-hydroxy-2-methoxy-5-propan-2-ylphenyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-2-oxoethyl]phenyl] 4-[4-[8-(6-methoxy-2H-pyridin-3-ylidene)-3-methyl-2-oxo-5aH-imidazo[4,5-c]quinolin-1-yl]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate

[4-[2-[4-[[4-[3-(ethylcarbamoyl)-5-(4-hydroxy-2-methoxy-5-propan-2-ylphenyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-2-oxoethyl]phenyl] 4-[4-[8-(6-methoxy-2H-pyridin-3-ylidene)-3-methyl-2-oxo-5aH-imidazo[4,5-c]quinolin-1-yl]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate (PubChem CID 162615456) has the molecular formula C63H65F3N12O8 and a molecular weight of 1175.28 g/mol. Its IUPAC name is [4-[2-[4-[[4-[3-(ethylcarbamoyl)-5-(4-hydroxy-2-methoxy-5-propan-2-ylphenyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-2-oxoethyl]phenyl] 4-[4-[8-(6-methoxy-2H-pyridin-3-ylidene)-3-methyl-2-oxo-5aH-imidazo[4,5-c]quinolin-1-yl]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: [4-[2-[4-[[4-[3-(ethylcarbamoyl)-5-(4-hydroxy-2-methoxy-5-propan-2-ylphenyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-2-oxoethyl]phenyl] 4-[4-[8-(6-methoxy-2H-pyridin-3-ylidene)-3-methyl-2-oxo-5aH-imidazo[4,5-c]quinolin-1-yl]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate
• PubChem CID: 162615456
• Molecular Formula: C63H65F3N12O8
• Molecular Weight: 1175.28 g/mol
• Exact Mass: 1174.50
• IUPAC Name: [4-[2-[4-[[4-[3-(ethylcarbamoyl)-5-(4-hydroxy-2-methoxy-5-propan-2-ylphenyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-2-oxoethyl]phenyl] 4-[4-[8-(6-methoxy-2H-pyridin-3-ylidene)-3-methyl-2-oxo-5aH-imidazo[4,5-c]quinolin-1-yl]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate
• SMILES: CCNC(=O)c1nnc(-c2cc(C(C)C)c(O)cc2OC)n1-c1ccc(CN2CCN(C(=O)Cc3ccc(OC(=O)N4CCN(c5ccc(-n6c7c(n(C)c6=O)C=NC6C=CC(=C8C=CC(OC)=NC8)C=C76)cc5C(F)(F)F)CC4)cc3)CC2)cc1
• InChI: InChI=1S/C63H65F3N12O8/c1-7-67-60(81)59-71-70-58(48-33-46(38(2)3)53(79)34-54(48)84-5)78(59)43-14-8-40(9-15-43)37-73-22-24-75(25-23-73)56(80)30-39-10-17-45(18-11-39)86-62(83)76-28-26-74(27-29-76)51-20-16-44(32-49(51)63(64,65)66)77-57-47-31-41(42-13-21-55(85-6)69-35-42)12-19-50(47)68-36-52(57)72(4)61(77)82/h8-21,31-34,36,38,50,79H,7,22-30,35,37H2,1-6H3,(H,67,81)
• InChIKey: OZMXVWXZBFMLCJ-UHFFFAOYSA-N
• XLogP: 7.90
• TPSA: 206.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 13
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1175.28
LogP ≤ 5	7.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[2-[4-[[4-[3-(ethylcarbamoyl)-5-(4-hydroxy-2-methoxy-5-propan-2-ylphenyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-2-oxoethyl]phenyl] 4-[4-[8-(6-methoxy-2H-pyridin-3-ylidene)-3-methyl-2-oxo-5aH-imidazo[4,5-c]quinolin-1-yl]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate?

The IUPAC name of [4-[2-[4-[[4-[3-(ethylcarbamoyl)-5-(4-hydroxy-2-methoxy-5-propan-2-ylphenyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-2-oxoethyl]phenyl] 4-[4-[8-(6-methoxy-2H-pyridin-3-ylidene)-3-methyl-2-oxo-5aH-imidazo[4,5-c]quinolin-1-yl]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate (CID 162615456) is [4-[2-[4-[[4-[3-(ethylcarbamoyl)-5-(4-hydroxy-2-methoxy-5-propan-2-ylphenyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-2-oxoethyl]phenyl] 4-[4-[8-(6-methoxy-2H-pyridin-3-ylidene)-3-methyl-2-oxo-5aH-imidazo[4,5-c]quinolin-1-yl]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate.

What is the SMILES notation for [4-[2-[4-[[4-[3-(ethylcarbamoyl)-5-(4-hydroxy-2-methoxy-5-propan-2-ylphenyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-2-oxoethyl]phenyl] 4-[4-[8-(6-methoxy-2H-pyridin-3-ylidene)-3-methyl-2-oxo-5aH-imidazo[4,5-c]quinolin-1-yl]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate?

The canonical SMILES for [4-[2-[4-[[4-[3-(ethylcarbamoyl)-5-(4-hydroxy-2-methoxy-5-propan-2-ylphenyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-2-oxoethyl]phenyl] 4-[4-[8-(6-methoxy-2H-pyridin-3-ylidene)-3-methyl-2-oxo-5aH-imidazo[4,5-c]quinolin-1-yl]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate is CCNC(=O)c1nnc(-c2cc(C(C)C)c(O)cc2OC)n1-c1ccc(CN2CCN(C(=O)Cc3ccc(OC(=O)N4CCN(c5ccc(-n6c7c(n(C)c6=O)C=NC6C=CC(=C8C=CC(OC)=NC8)C=C76)cc5C(F)(F)F)CC4)cc3)CC2)cc1.

What is the InChIKey of [4-[2-[4-[[4-[3-(ethylcarbamoyl)-5-(4-hydroxy-2-methoxy-5-propan-2-ylphenyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-2-oxoethyl]phenyl] 4-[4-[8-(6-methoxy-2H-pyridin-3-ylidene)-3-methyl-2-oxo-5aH-imidazo[4,5-c]quinolin-1-yl]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate?

The InChIKey is OZMXVWXZBFMLCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H65F3N12O8/c1-7-67-60(81)59-71-70-58(48-33-46(38(2)3)53(79)34-54(48)84-5)78(59)43-14-8-40(9-15-43)37-73-22-24-75(25-23-73)56(80)30-39-10-17-45(18-11-39)86-62(83)76-28-26-74(27-29-76)51-20-16-44(32-49(51)63(64,65)66)77-57-47-31-41(42-13-21-55(85-6)69-35-42)12-19-50(47)68-36-52(57)72(4)61(77)82/h8-21,31-34,36,38,50,79H,7,22-30,35,37H2,1-6H3,(H,67,81).

What are the key properties of [4-[2-[4-[[4-[3-(ethylcarbamoyl)-5-(4-hydroxy-2-methoxy-5-propan-2-ylphenyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-2-oxoethyl]phenyl] 4-[4-[8-(6-methoxy-2H-pyridin-3-ylidene)-3-methyl-2-oxo-5aH-imidazo[4,5-c]quinolin-1-yl]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate?

[4-[2-[4-[[4-[3-(ethylcarbamoyl)-5-(4-hydroxy-2-methoxy-5-propan-2-ylphenyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-2-oxoethyl]phenyl] 4-[4-[8-(6-methoxy-2H-pyridin-3-ylidene)-3-methyl-2-oxo-5aH-imidazo[4,5-c]quinolin-1-yl]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate has a molecular weight of 1175.28 g/mol, XLogP of 7.90, 13 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-[4-[[4-[3-(ethylcarbamoyl)-5-(4-hydroxy-2-methoxy-5-propan-2-ylphenyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-2-oxoethyl]phenyl] 4-[4-[8-(6-methoxy-2H-pyridin-3-ylidene)-3-methyl-2-oxo-5aH-imidazo[4,5-c]quinolin-1-yl]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 162615456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).