[4-[2-[4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidin-1-yl]-2-oxoethyl]phenyl] 4-[4-[8-(6-ethyl-3-pyridinyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate

C64H62F3N11O7 — CID 162710678

IUPAC[4-[2-[4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidin-1-yl]-2-oxoethyl]phenyl] 4-[4-[8-(6-ethyl-3-pyridinyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate
SMILESCCc1ccc(-c2ccc3ncc4c(c3c2)n(-c2ccc(N3CCN(C(=O)Oc5ccc(CC(=O)N6CCC(CCn7ccc8cc(-n9c(-c%10cc(C(C)C)c(O)cc%10O)n[nH]c9=O)ccc87)CC6)cc5)CC3)c(C(F)(F)F)c2)c(=O)n4C)cn1
InChIInChI=1S/C64H62F3N11O7/c1-5-44-10-8-43(36-68-44)41-9-15-52-49(32-41)59-55(37-69-52)72(4)62(83)77(59)46-12-17-54(51(33-46)64(65,66)67)74-26-28-76(29-27-74)63(84)85-47-13-6-40(7-14-47)30-58(81)75-23-19-39(20-24-75)18-22-73-25-21-42-31-45(11-16-53(42)73)78-60(70-71-61(78)82)50-34-48(38(2)3)56(79)35-57(50)80/h6-17,21,25,31-39,79-80H,5,18-20,22-24,26-30H2,1-4H3,(H,71,82)
InChIKeyBWOFSDAUEYSLOF-UHFFFAOYSA-N
MW1154.26 g/mol
LogP10.74
Rot. Bonds13

About [4-[2-[4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidin-1-yl]-2-oxoethyl]phenyl] 4-[4-[8-(6-ethyl-3-pyridinyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate

[4-[2-[4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidin-1-yl]-2-oxoethyl]phenyl] 4-[4-[8-(6-ethyl-3-pyridinyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate (PubChem CID 162710678) has the molecular formula C64H62F3N11O7 and a molecular weight of 1154.26 g/mol. Its IUPAC name is [4-[2-[4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidin-1-yl]-2-oxoethyl]phenyl] 4-[4-[8-(6-ethyl-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-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidin-1-yl]-2-oxoethyl]phenyl] 4-[4-[8-(6-ethyl-3-pyridinyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate
PubChem CID162710678
Molecular FormulaC64H62F3N11O7
Molecular Weight1154.26 g/mol
Exact Mass1153.48
IUPAC Name[4-[2-[4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidin-1-yl]-2-oxoethyl]phenyl] 4-[4-[8-(6-ethyl-3-pyridinyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate
SMILESCCc1ccc(-c2ccc3ncc4c(c3c2)n(-c2ccc(N3CCN(C(=O)Oc5ccc(CC(=O)N6CCC(CCn7ccc8cc(-n9c(-c%10cc(C(C)C)c(O)cc%10O)n[nH]c9=O)ccc87)CC6)cc5)CC3)c(C(F)(F)F)c2)c(=O)n4C)cn1
InChIInChI=1S/C64H62F3N11O7/c1-5-44-10-8-43(36-68-44)41-9-15-52-49(32-41)59-55(37-69-52)72(4)62(83)77(59)46-12-17-54(51(33-46)64(65,66)67)74-26-28-76(29-27-74)63(84)85-47-13-6-40(7-14-47)30-58(81)75-23-19-39(20-24-75)18-22-73-25-21-42-31-45(11-16-53(42)73)78-60(70-71-61(78)82)50-34-48(38(2)3)56(79)35-57(50)80/h6-17,21,25,31-39,79-80H,5,18-20,22-24,26-30H2,1-4H3,(H,71,82)
InChIKeyBWOFSDAUEYSLOF-UHFFFAOYSA-N
XLogP10.74
TPSA201.87 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds13
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001154.26
LogP ≤ 510.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze [4-[2-[4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidin-1-yl]-2-oxoethyl]phenyl] 4-[4-[8-(6-ethyl-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-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidin-1-yl]-2-oxoethyl]phenyl] 4-[4-[8-(6-ethyl-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-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidin-1-yl]-2-oxoethyl]phenyl] 4-[4-[8-(6-ethyl-3-pyridinyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate (CID 162710678) is [4-[2-[4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidin-1-yl]-2-oxoethyl]phenyl] 4-[4-[8-(6-ethyl-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-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidin-1-yl]-2-oxoethyl]phenyl] 4-[4-[8-(6-ethyl-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-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidin-1-yl]-2-oxoethyl]phenyl] 4-[4-[8-(6-ethyl-3-pyridinyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate is CCc1ccc(-c2ccc3ncc4c(c3c2)n(-c2ccc(N3CCN(C(=O)Oc5ccc(CC(=O)N6CCC(CCn7ccc8cc(-n9c(-c%10cc(C(C)C)c(O)cc%10O)n[nH]c9=O)ccc87)CC6)cc5)CC3)c(C(F)(F)F)c2)c(=O)n4C)cn1.
What is the InChIKey of [4-[2-[4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidin-1-yl]-2-oxoethyl]phenyl] 4-[4-[8-(6-ethyl-3-pyridinyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate?
The InChIKey is BWOFSDAUEYSLOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H62F3N11O7/c1-5-44-10-8-43(36-68-44)41-9-15-52-49(32-41)59-55(37-69-52)72(4)62(83)77(59)46-12-17-54(51(33-46)64(65,66)67)74-26-28-76(29-27-74)63(84)85-47-13-6-40(7-14-47)30-58(81)75-23-19-39(20-24-75)18-22-73-25-21-42-31-45(11-16-53(42)73)78-60(70-71-61(78)82)50-34-48(38(2)3)56(79)35-57(50)80/h6-17,21,25,31-39,79-80H,5,18-20,22-24,26-30H2,1-4H3,(H,71,82).
What are the key properties of [4-[2-[4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidin-1-yl]-2-oxoethyl]phenyl] 4-[4-[8-(6-ethyl-3-pyridinyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate?
[4-[2-[4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidin-1-yl]-2-oxoethyl]phenyl] 4-[4-[8-(6-ethyl-3-pyridinyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate has a molecular weight of 1154.26 g/mol, XLogP of 10.74, 13 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidin-1-yl]-2-oxoethyl]phenyl] 4-[4-[8-(6-ethyl-3-pyridinyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 162710678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).