6-ethyl-4-[7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-(oxan-4-yl)quinoline-8-carboxamide

C35H34F3N7O3 — CID 167314488

IUPAC6-ethyl-4-[7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-(oxan-4-yl)quinoline-8-carboxamide
SMILESCCc1cc(C(=O)NC2CCOCC2)c2nccc(N3CCc4c(cc(Cn5ccnc5)cc4-c4cn(C)nc4C(F)(F)F)C3=O)c2c1
InChIInChI=1S/C35H34F3N7O3/c1-3-21-14-27-30(4-8-40-31(27)28(15-21)33(46)41-23-6-12-48-13-7-23)45-10-5-24-25(29-19-43(2)42-32(29)35(36,37)38)16-22(17-26(24)34(45)47)18-44-11-9-39-20-44/h4,8-9,11,14-17,19-20,23H,3,5-7,10,12-13,18H2,1-2H3,(H,41,46)
InChIKeyONPKFTPACLYAKG-UHFFFAOYSA-N
MW657.70 g/mol
LogP5.57
Rot. Bonds7

About 6-ethyl-4-[7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-(oxan-4-yl)quinoline-8-carboxamide

6-ethyl-4-[7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-(oxan-4-yl)quinoline-8-carboxamide (PubChem CID 167314488) has the molecular formula C35H34F3N7O3 and a molecular weight of 657.70 g/mol. Its IUPAC name is 6-ethyl-4-[7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-(oxan-4-yl)quinoline-8-carboxamide.

Molecular Properties

Compound Name6-ethyl-4-[7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-(oxan-4-yl)quinoline-8-carboxamide
PubChem CID167314488
Molecular FormulaC35H34F3N7O3
Molecular Weight657.70 g/mol
Exact Mass657.27
IUPAC Name6-ethyl-4-[7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-(oxan-4-yl)quinoline-8-carboxamide
SMILESCCc1cc(C(=O)NC2CCOCC2)c2nccc(N3CCc4c(cc(Cn5ccnc5)cc4-c4cn(C)nc4C(F)(F)F)C3=O)c2c1
InChIInChI=1S/C35H34F3N7O3/c1-3-21-14-27-30(4-8-40-31(27)28(15-21)33(46)41-23-6-12-48-13-7-23)45-10-5-24-25(29-19-43(2)42-32(29)35(36,37)38)16-22(17-26(24)34(45)47)18-44-11-9-39-20-44/h4,8-9,11,14-17,19-20,23H,3,5-7,10,12-13,18H2,1-2H3,(H,41,46)
InChIKeyONPKFTPACLYAKG-UHFFFAOYSA-N
XLogP5.57
TPSA107.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.70
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-ethyl-4-[7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-(oxan-4-yl)quinoline-8-carboxamide?
The IUPAC name of 6-ethyl-4-[7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-(oxan-4-yl)quinoline-8-carboxamide (CID 167314488) is 6-ethyl-4-[7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-(oxan-4-yl)quinoline-8-carboxamide.
What is the SMILES notation for 6-ethyl-4-[7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-(oxan-4-yl)quinoline-8-carboxamide?
The canonical SMILES for 6-ethyl-4-[7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-(oxan-4-yl)quinoline-8-carboxamide is CCc1cc(C(=O)NC2CCOCC2)c2nccc(N3CCc4c(cc(Cn5ccnc5)cc4-c4cn(C)nc4C(F)(F)F)C3=O)c2c1.
What is the InChIKey of 6-ethyl-4-[7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-(oxan-4-yl)quinoline-8-carboxamide?
The InChIKey is ONPKFTPACLYAKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34F3N7O3/c1-3-21-14-27-30(4-8-40-31(27)28(15-21)33(46)41-23-6-12-48-13-7-23)45-10-5-24-25(29-19-43(2)42-32(29)35(36,37)38)16-22(17-26(24)34(45)47)18-44-11-9-39-20-44/h4,8-9,11,14-17,19-20,23H,3,5-7,10,12-13,18H2,1-2H3,(H,41,46).
What are the key properties of 6-ethyl-4-[7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-(oxan-4-yl)quinoline-8-carboxamide?
6-ethyl-4-[7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-(oxan-4-yl)quinoline-8-carboxamide has a molecular weight of 657.70 g/mol, XLogP of 5.57, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-4-[7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-(oxan-4-yl)quinoline-8-carboxamide is sourced from PubChem (CID 167314488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).