[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-3-pyridinyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate

C63H63F3N12O8 — CID 162710680

IUPAC[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-3-pyridinyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate
SMILESCCNC(=O)c1nnc(-c2cc(C(C)C)c(O)cc2OC)n1-c1ccc(CN2CCN(C(=O)Cc3ccc(OC(=O)N4CCN(c5ccc(-n6c(=O)n(C)c7cnc8ccc(-c9ccc(OC)nc9)cc8c76)cc5C(F)(F)F)CC4)cc3)CC2)cc1
InChIInChI=1S/C63H63F3N12O8/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/h8-21,31-36,38,79H,7,22-30,37H2,1-6H3,(H,67,81)
InChIKeyONRXHHLMNUJTEL-UHFFFAOYSA-N
MW1173.27 g/mol
LogP9.01
Rot. Bonds15

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-3-pyridinyl)-3-methyl-2-oxoimidazo[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-3-pyridinyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate (PubChem CID 162710680) has the molecular formula C63H63F3N12O8 and a molecular weight of 1173.27 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-3-pyridinyl)-3-methyl-2-oxoimidazo[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-3-pyridinyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate
PubChem CID162710680
Molecular FormulaC63H63F3N12O8
Molecular Weight1173.27 g/mol
Exact Mass1172.48
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-3-pyridinyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate
SMILESCCNC(=O)c1nnc(-c2cc(C(C)C)c(O)cc2OC)n1-c1ccc(CN2CCN(C(=O)Cc3ccc(OC(=O)N4CCN(c5ccc(-n6c(=O)n(C)c7cnc8ccc(-c9ccc(OC)nc9)cc8c76)cc5C(F)(F)F)CC4)cc3)CC2)cc1
InChIInChI=1S/C63H63F3N12O8/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/h8-21,31-36,38,79H,7,22-30,37H2,1-6H3,(H,67,81)
InChIKeyONRXHHLMNUJTEL-UHFFFAOYSA-N
XLogP9.01
TPSA207.54 Ų
H-Bond Donors2
H-Bond Acceptors17
Rotatable Bonds15
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001173.27
LogP ≤ 59.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze [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-3-pyridinyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate with MolForge

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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-3-pyridinyl)-3-methyl-2-oxoimidazo[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-3-pyridinyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate (CID 162710680) 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-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-[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-3-pyridinyl)-3-methyl-2-oxoimidazo[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-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)cc2OC)n1-c1ccc(CN2CCN(C(=O)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-[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-3-pyridinyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate?
The InChIKey is ONRXHHLMNUJTEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H63F3N12O8/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/h8-21,31-36,38,79H,7,22-30,37H2,1-6H3,(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-3-pyridinyl)-3-methyl-2-oxoimidazo[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-3-pyridinyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate has a molecular weight of 1173.27 g/mol, XLogP of 9.01, 15 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-3-pyridinyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 162710680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).