N-[1-[4-[7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1-oxo-3,4-dihydroisoquinolin-2-yl]-6-methoxy-2-methylquinolin-8-yl]piperidin-4-yl]acetamide

C36H37F3N8O3 — CID 167314421

IUPACN-[1-[4-[7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1-oxo-3,4-dihydroisoquinolin-2-yl]-6-methoxy-2-methylquinolin-8-yl]piperidin-4-yl]acetamide
SMILESCOc1cc(N2CCC(NC(C)=O)CC2)c2nc(C)cc(N3CCc4c(cc(Cn5ccnc5)cc4-c4cn(C)nc4C(F)(F)F)C3=O)c2c1
InChIInChI=1S/C36H37F3N8O3/c1-21-13-31(29-16-25(50-4)17-32(33(29)41-21)46-9-5-24(6-10-46)42-22(2)48)47-11-7-26-27(30-19-44(3)43-34(30)36(37,38)39)14-23(15-28(26)35(47)49)18-45-12-8-40-20-45/h8,12-17,19-20,24H,5-7,9-11,18H2,1-4H3,(H,42,48)
InChIKeyQRHZOHGVSKVVJS-UHFFFAOYSA-N
MW686.74 g/mol
LogP5.52
Rot. Bonds7

About N-[1-[4-[7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1-oxo-3,4-dihydroisoquinolin-2-yl]-6-methoxy-2-methylquinolin-8-yl]piperidin-4-yl]acetamide

N-[1-[4-[7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1-oxo-3,4-dihydroisoquinolin-2-yl]-6-methoxy-2-methylquinolin-8-yl]piperidin-4-yl]acetamide (PubChem CID 167314421) has the molecular formula C36H37F3N8O3 and a molecular weight of 686.74 g/mol. Its IUPAC name is N-[1-[4-[7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1-oxo-3,4-dihydroisoquinolin-2-yl]-6-methoxy-2-methylquinolin-8-yl]piperidin-4-yl]acetamide.

Molecular Properties

Compound NameN-[1-[4-[7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1-oxo-3,4-dihydroisoquinolin-2-yl]-6-methoxy-2-methylquinolin-8-yl]piperidin-4-yl]acetamide
PubChem CID167314421
Molecular FormulaC36H37F3N8O3
Molecular Weight686.74 g/mol
Exact Mass686.29
IUPAC NameN-[1-[4-[7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1-oxo-3,4-dihydroisoquinolin-2-yl]-6-methoxy-2-methylquinolin-8-yl]piperidin-4-yl]acetamide
SMILESCOc1cc(N2CCC(NC(C)=O)CC2)c2nc(C)cc(N3CCc4c(cc(Cn5ccnc5)cc4-c4cn(C)nc4C(F)(F)F)C3=O)c2c1
InChIInChI=1S/C36H37F3N8O3/c1-21-13-31(29-16-25(50-4)17-32(33(29)41-21)46-9-5-24(6-10-46)42-22(2)48)47-11-7-26-27(30-19-44(3)43-34(30)36(37,38)39)14-23(15-28(26)35(47)49)18-45-12-8-40-20-45/h8,12-17,19-20,24H,5-7,9-11,18H2,1-4H3,(H,42,48)
InChIKeyQRHZOHGVSKVVJS-UHFFFAOYSA-N
XLogP5.52
TPSA110.41 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.74
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1-oxo-3,4-dihydroisoquinolin-2-yl]-6-methoxy-2-methylquinolin-8-yl]piperidin-4-yl]acetamide?
The IUPAC name of N-[1-[4-[7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1-oxo-3,4-dihydroisoquinolin-2-yl]-6-methoxy-2-methylquinolin-8-yl]piperidin-4-yl]acetamide (CID 167314421) is N-[1-[4-[7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1-oxo-3,4-dihydroisoquinolin-2-yl]-6-methoxy-2-methylquinolin-8-yl]piperidin-4-yl]acetamide.
What is the SMILES notation for N-[1-[4-[7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1-oxo-3,4-dihydroisoquinolin-2-yl]-6-methoxy-2-methylquinolin-8-yl]piperidin-4-yl]acetamide?
The canonical SMILES for N-[1-[4-[7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1-oxo-3,4-dihydroisoquinolin-2-yl]-6-methoxy-2-methylquinolin-8-yl]piperidin-4-yl]acetamide is COc1cc(N2CCC(NC(C)=O)CC2)c2nc(C)cc(N3CCc4c(cc(Cn5ccnc5)cc4-c4cn(C)nc4C(F)(F)F)C3=O)c2c1.
What is the InChIKey of N-[1-[4-[7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1-oxo-3,4-dihydroisoquinolin-2-yl]-6-methoxy-2-methylquinolin-8-yl]piperidin-4-yl]acetamide?
The InChIKey is QRHZOHGVSKVVJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37F3N8O3/c1-21-13-31(29-16-25(50-4)17-32(33(29)41-21)46-9-5-24(6-10-46)42-22(2)48)47-11-7-26-27(30-19-44(3)43-34(30)36(37,38)39)14-23(15-28(26)35(47)49)18-45-12-8-40-20-45/h8,12-17,19-20,24H,5-7,9-11,18H2,1-4H3,(H,42,48).
What are the key properties of N-[1-[4-[7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1-oxo-3,4-dihydroisoquinolin-2-yl]-6-methoxy-2-methylquinolin-8-yl]piperidin-4-yl]acetamide?
N-[1-[4-[7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1-oxo-3,4-dihydroisoquinolin-2-yl]-6-methoxy-2-methylquinolin-8-yl]piperidin-4-yl]acetamide has a molecular weight of 686.74 g/mol, XLogP of 5.52, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-[7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1-oxo-3,4-dihydroisoquinolin-2-yl]-6-methoxy-2-methylquinolin-8-yl]piperidin-4-yl]acetamide is sourced from PubChem (CID 167314421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).