2-[3-cyclohexyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-(4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-7-yl)ethanone;2-[3-[[2-(dimethylamino)ethyl-methylamino]methyl]-5-(trifluoromethyl)phenyl]-1-(4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-7-yl)ethanone;2-[3-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]-1-(4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-7-yl)ethanone;2-[3-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-5-(trifluoromethyl)phenyl]-1-(4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-7-yl)ethanone;2-[3-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-5-(trifluoromethyl)phenyl]-1-(4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-7-yl)ethanone;2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-1-(4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-7-yl)ethanone

C176H196F15N29O6 — CID 161093419

IUPAC2-[3-cyclohexyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-(4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-7-yl)ethanone;2-[3-[[2-(dimethylamino)ethyl-methylamino]methyl]-5-(trifluoromethyl)phenyl]-1-(4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-7-yl)ethanone;2-[3-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]-1-(4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-7-yl)ethanone;2-[3-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-5-(trifluoromethyl)phenyl]-1-(4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-7-yl)ethanone;2-[3-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-5-(trifluoromethyl)phenyl]-1-(4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-7-yl)ethanone;2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-1-(4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-7-yl)ethanone
SMILESCC1CN(c2cncnc2)Cc2cc(C(=O)Cc3cc(CN(C)C)cc(C(F)(F)F)c3)ccc21.CC1CN(c2cncnc2)Cc2cc(C(=O)Cc3cc(CN(C)CCN(C)C)cc(C(F)(F)F)c3)ccc21.CC1CN(c2cncnc2)Cc2cc(C(=O)Cc3cc(CN4CCN(C)CC4)cc(C4CCCCC4)c3)ccc21.CC1CN(c2cncnc2)Cc2cc(C(=O)Cc3cc(CN4CC[C@@H](N(C)C)C4)cc(C(F)(F)F)c3)ccc21.CC1CN(c2cncnc2)Cc2cc(C(=O)Cc3cc(CN4CC[C@H](N(C)C)C4)cc(C(F)(F)F)c3)ccc21.Cc1cn(-c2cc(CC(=O)c3ccc4c(c3)CN(c3cncnc3)CC4C)cc(C(F)(F)F)c2)cn1
InChIInChI=1S/C34H43N5O.2C30H34F3N5O.C29H34F3N5O.C27H24F3N5O.C26H27F3N4O/c1-25-21-39(32-19-35-24-36-20-32)23-31-18-29(8-9-33(25)31)34(40)17-26-14-27(22-38-12-10-37(2)11-13-38)16-30(15-26)28-6-4-3-5-7-28;2*1-20-15-38(27-13-34-19-35-14-27)17-24-12-23(4-5-28(20)24)29(39)11-21-8-22(10-25(9-21)30(31,32)33)16-37-7-6-26(18-37)36(2)3;1-20-16-37(26-14-33-19-34-15-26)18-24-13-23(5-6-27(20)24)28(38)12-21-9-22(11-25(10-21)29(30,31)32)17-36(4)8-7-35(2)3;1-17-12-34(24-10-31-15-32-11-24)14-21-8-20(3-4-25(17)21)26(36)7-19-5-22(27(28,29)30)9-23(6-19)35-13-18(2)33-16-35;1-17-13-33(23-11-30-16-31-12-23)15-21-10-20(4-5-24(17)21)25(34)9-18-6-19(14-32(2)3)8-22(7-18)26(27,28)29/h8-9,14-16,18-20,24-25,28H,3-7,10-13,17,21-23H2,1-2H3;2*4-5,8-10,12-14,19-20,26H,6-7,11,15-18H2,1-3H3;5-6,9-11,13-15,19-20H,7-8,12,16-18H2,1-4H3;3-6,8-11,13,15-17H,7,12,14H2,1-2H3;4-8,10-12,16-17H,9,13-15H2,1-3H3/t;2*20?,26-;;;/m.10.../s1
InChIKeyUHLZNGDMUUZXHW-HYUHSUANSA-N
MW3098.67 g/mol
LogP31.86
Rot. Bonds41

About 2-[3-cyclohexyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-(4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-7-yl)ethanone;2-[3-[[2-(dimethylamino)ethyl-methylamino]methyl]-5-(trifluoromethyl)phenyl]-1-(4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-7-yl)ethanone;2-[3-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]-1-(4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-7-yl)ethanone;2-[3-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-5-(trifluoromethyl)phenyl]-1-(4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-7-yl)ethanone;2-[3-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-5-(trifluoromethyl)phenyl]-1-(4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-7-yl)ethanone;2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-1-(4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-7-yl)ethanone

2-[3-cyclohexyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-(4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-7-yl)ethanone;2-[3-[[2-(dimethylamino)ethyl-methylamino]methyl]-5-(trifluoromethyl)phenyl]-1-(4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-7-yl)ethanone;2-[3-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]-1-(4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-7-yl)ethanone;2-[3-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-5-(trifluoromethyl)phenyl]-1-(4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-7-yl)ethanone;2-[3-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-5-(trifluoromethyl)phenyl]-1-(4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-7-yl)ethanone;2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-1-(4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-7-yl)ethanone (PubChem CID 161093419) has the molecular formula C176H196F15N29O6 and a molecular weight of 3098.67 g/mol. Its IUPAC name is 2-[3-cyclohexyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-(4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-7-yl)ethanone;2-[3-[[2-(dimethylamino)ethyl-methylamino]methyl]-5-(trifluoromethyl)phenyl]-1-(4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-7-yl)ethanone;2-[3-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]-1-(4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-7-yl)ethanone;2-[3-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-5-(trifluoromethyl)phenyl]-1-(4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-7-yl)ethanone;2-[3-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-5-(trifluoromethyl)phenyl]-1-(4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-7-yl)ethanone;2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-1-(4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-7-yl)ethanone.

Molecular Properties

Compound Name2-[3-cyclohexyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-(4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-7-yl)ethanone;2-[3-[[2-(dimethylamino)ethyl-methylamino]methyl]-5-(trifluoromethyl)phenyl]-1-(4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-7-yl)ethanone;2-[3-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]-1-(4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-7-yl)ethanone;2-[3-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-5-(trifluoromethyl)phenyl]-1-(4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-7-yl)ethanone;2-[3-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-5-(trifluoromethyl)phenyl]-1-(4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-7-yl)ethanone;2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-1-(4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-7-yl)ethanone
PubChem CID161093419
Molecular FormulaC176H196F15N29O6
Molecular Weight3098.67 g/mol
Exact Mass3096.57
IUPAC Name2-[3-cyclohexyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-(4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-7-yl)ethanone;2-[3-[[2-(dimethylamino)ethyl-methylamino]methyl]-5-(trifluoromethyl)phenyl]-1-(4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-7-yl)ethanone;2-[3-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]-1-(4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-7-yl)ethanone;2-[3-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-5-(trifluoromethyl)phenyl]-1-(4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-7-yl)ethanone;2-[3-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-5-(trifluoromethyl)phenyl]-1-(4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-7-yl)ethanone;2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-1-(4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-7-yl)ethanone
SMILESCC1CN(c2cncnc2)Cc2cc(C(=O)Cc3cc(CN(C)C)cc(C(F)(F)F)c3)ccc21.CC1CN(c2cncnc2)Cc2cc(C(=O)Cc3cc(CN(C)CCN(C)C)cc(C(F)(F)F)c3)ccc21.CC1CN(c2cncnc2)Cc2cc(C(=O)Cc3cc(CN4CCN(C)CC4)cc(C4CCCCC4)c3)ccc21.CC1CN(c2cncnc2)Cc2cc(C(=O)Cc3cc(CN4CC[C@@H](N(C)C)C4)cc(C(F)(F)F)c3)ccc21.CC1CN(c2cncnc2)Cc2cc(C(=O)Cc3cc(CN4CC[C@H](N(C)C)C4)cc(C(F)(F)F)c3)ccc21.Cc1cn(-c2cc(CC(=O)c3ccc4c(c3)CN(c3cncnc3)CC4C)cc(C(F)(F)F)c2)cn1
InChIInChI=1S/C34H43N5O.2C30H34F3N5O.C29H34F3N5O.C27H24F3N5O.C26H27F3N4O/c1-25-21-39(32-19-35-24-36-20-32)23-31-18-29(8-9-33(25)31)34(40)17-26-14-27(22-38-12-10-37(2)11-13-38)16-30(15-26)28-6-4-3-5-7-28;2*1-20-15-38(27-13-34-19-35-14-27)17-24-12-23(4-5-28(20)24)29(39)11-21-8-22(10-25(9-21)30(31,32)33)16-37-7-6-26(18-37)36(2)3;1-20-16-37(26-14-33-19-34-15-26)18-24-13-23(5-6-27(20)24)28(38)12-21-9-22(11-25(10-21)29(30,31)32)17-36(4)8-7-35(2)3;1-17-12-34(24-10-31-15-32-11-24)14-21-8-20(3-4-25(17)21)26(36)7-19-5-22(27(28,29)30)9-23(6-19)35-13-18(2)33-16-35;1-17-13-33(23-11-30-16-31-12-23)15-21-10-20(4-5-24(17)21)25(34)9-18-6-19(14-32(2)3)8-22(7-18)26(27,28)29/h8-9,14-16,18-20,24-25,28H,3-7,10-13,17,21-23H2,1-2H3;2*4-5,8-10,12-14,19-20,26H,6-7,11,15-18H2,1-3H3;5-6,9-11,13-15,19-20H,7-8,12,16-18H2,1-4H3;3-6,8-11,13,15-17H,7,12,14H2,1-2H3;4-8,10-12,16-17H,9,13-15H2,1-3H3/t;2*20?,26-;;;/m.10.../s1
InChIKeyUHLZNGDMUUZXHW-HYUHSUANSA-N
XLogP31.86
TPSA323.52 Ų
H-Bond Donors
H-Bond Acceptors35
Rotatable Bonds41
Heavy Atoms226
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003098.67
LogP ≤ 531.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1035

Analyze 2-[3-cyclohexyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-(4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-7-yl)ethanone;2-[3-[[2-(dimethylamino)ethyl-methylamino]methyl]-5-(trifluoromethyl)phenyl]-1-(4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-7-yl)ethanone;2-[3-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]-1-(4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-7-yl)ethanone;2-[3-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-5-(trifluoromethyl)phenyl]-1-(4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-7-yl)ethanone;2-[3-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-5-(trifluoromethyl)phenyl]-1-(4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-7-yl)ethanone;2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-1-(4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-7-yl)ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-cyclohexyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-(4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-7-yl)ethanone;2-[3-[[2-(dimethylamino)ethyl-methylamino]methyl]-5-(trifluoromethyl)phenyl]-1-(4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-7-yl)ethanone;2-[3-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]-1-(4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-7-yl)ethanone;2-[3-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-5-(trifluoromethyl)phenyl]-1-(4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-7-yl)ethanone;2-[3-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-5-(trifluoromethyl)phenyl]-1-(4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-7-yl)ethanone;2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-1-(4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-7-yl)ethanone?
The IUPAC name of 2-[3-cyclohexyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-(4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-7-yl)ethanone;2-[3-[[2-(dimethylamino)ethyl-methylamino]methyl]-5-(trifluoromethyl)phenyl]-1-(4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-7-yl)ethanone;2-[3-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]-1-(4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-7-yl)ethanone;2-[3-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-5-(trifluoromethyl)phenyl]-1-(4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-7-yl)ethanone;2-[3-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-5-(trifluoromethyl)phenyl]-1-(4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-7-yl)ethanone;2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-1-(4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-7-yl)ethanone (CID 161093419) is 2-[3-cyclohexyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-(4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-7-yl)ethanone;2-[3-[[2-(dimethylamino)ethyl-methylamino]methyl]-5-(trifluoromethyl)phenyl]-1-(4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-7-yl)ethanone;2-[3-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]-1-(4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-7-yl)ethanone;2-[3-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-5-(trifluoromethyl)phenyl]-1-(4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-7-yl)ethanone;2-[3-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-5-(trifluoromethyl)phenyl]-1-(4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-7-yl)ethanone;2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-1-(4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-7-yl)ethanone.
What is the SMILES notation for 2-[3-cyclohexyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-(4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-7-yl)ethanone;2-[3-[[2-(dimethylamino)ethyl-methylamino]methyl]-5-(trifluoromethyl)phenyl]-1-(4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-7-yl)ethanone;2-[3-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]-1-(4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-7-yl)ethanone;2-[3-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-5-(trifluoromethyl)phenyl]-1-(4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-7-yl)ethanone;2-[3-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-5-(trifluoromethyl)phenyl]-1-(4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-7-yl)ethanone;2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-1-(4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-7-yl)ethanone?
The canonical SMILES for 2-[3-cyclohexyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-(4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-7-yl)ethanone;2-[3-[[2-(dimethylamino)ethyl-methylamino]methyl]-5-(trifluoromethyl)phenyl]-1-(4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-7-yl)ethanone;2-[3-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]-1-(4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-7-yl)ethanone;2-[3-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-5-(trifluoromethyl)phenyl]-1-(4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-7-yl)ethanone;2-[3-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-5-(trifluoromethyl)phenyl]-1-(4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-7-yl)ethanone;2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-1-(4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-7-yl)ethanone is CC1CN(c2cncnc2)Cc2cc(C(=O)Cc3cc(CN(C)C)cc(C(F)(F)F)c3)ccc21.CC1CN(c2cncnc2)Cc2cc(C(=O)Cc3cc(CN(C)CCN(C)C)cc(C(F)(F)F)c3)ccc21.CC1CN(c2cncnc2)Cc2cc(C(=O)Cc3cc(CN4CCN(C)CC4)cc(C4CCCCC4)c3)ccc21.CC1CN(c2cncnc2)Cc2cc(C(=O)Cc3cc(CN4CC[C@@H](N(C)C)C4)cc(C(F)(F)F)c3)ccc21.CC1CN(c2cncnc2)Cc2cc(C(=O)Cc3cc(CN4CC[C@H](N(C)C)C4)cc(C(F)(F)F)c3)ccc21.Cc1cn(-c2cc(CC(=O)c3ccc4c(c3)CN(c3cncnc3)CC4C)cc(C(F)(F)F)c2)cn1.
What is the InChIKey of 2-[3-cyclohexyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-(4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-7-yl)ethanone;2-[3-[[2-(dimethylamino)ethyl-methylamino]methyl]-5-(trifluoromethyl)phenyl]-1-(4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-7-yl)ethanone;2-[3-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]-1-(4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-7-yl)ethanone;2-[3-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-5-(trifluoromethyl)phenyl]-1-(4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-7-yl)ethanone;2-[3-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-5-(trifluoromethyl)phenyl]-1-(4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-7-yl)ethanone;2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-1-(4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-7-yl)ethanone?
The InChIKey is UHLZNGDMUUZXHW-HYUHSUANSA-N. The full InChI is InChI=1S/C34H43N5O.2C30H34F3N5O.C29H34F3N5O.C27H24F3N5O.C26H27F3N4O/c1-25-21-39(32-19-35-24-36-20-32)23-31-18-29(8-9-33(25)31)34(40)17-26-14-27(22-38-12-10-37(2)11-13-38)16-30(15-26)28-6-4-3-5-7-28;2*1-20-15-38(27-13-34-19-35-14-27)17-24-12-23(4-5-28(20)24)29(39)11-21-8-22(10-25(9-21)30(31,32)33)16-37-7-6-26(18-37)36(2)3;1-20-16-37(26-14-33-19-34-15-26)18-24-13-23(5-6-27(20)24)28(38)12-21-9-22(11-25(10-21)29(30,31)32)17-36(4)8-7-35(2)3;1-17-12-34(24-10-31-15-32-11-24)14-21-8-20(3-4-25(17)21)26(36)7-19-5-22(27(28,29)30)9-23(6-19)35-13-18(2)33-16-35;1-17-13-33(23-11-30-16-31-12-23)15-21-10-20(4-5-24(17)21)25(34)9-18-6-19(14-32(2)3)8-22(7-18)26(27,28)29/h8-9,14-16,18-20,24-25,28H,3-7,10-13,17,21-23H2,1-2H3;2*4-5,8-10,12-14,19-20,26H,6-7,11,15-18H2,1-3H3;5-6,9-11,13-15,19-20H,7-8,12,16-18H2,1-4H3;3-6,8-11,13,15-17H,7,12,14H2,1-2H3;4-8,10-12,16-17H,9,13-15H2,1-3H3/t;2*20?,26-;;;/m.10.../s1.
What are the key properties of 2-[3-cyclohexyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-(4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-7-yl)ethanone;2-[3-[[2-(dimethylamino)ethyl-methylamino]methyl]-5-(trifluoromethyl)phenyl]-1-(4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-7-yl)ethanone;2-[3-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]-1-(4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-7-yl)ethanone;2-[3-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-5-(trifluoromethyl)phenyl]-1-(4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-7-yl)ethanone;2-[3-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-5-(trifluoromethyl)phenyl]-1-(4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-7-yl)ethanone;2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-1-(4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-7-yl)ethanone?
2-[3-cyclohexyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-(4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-7-yl)ethanone;2-[3-[[2-(dimethylamino)ethyl-methylamino]methyl]-5-(trifluoromethyl)phenyl]-1-(4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-7-yl)ethanone;2-[3-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]-1-(4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-7-yl)ethanone;2-[3-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-5-(trifluoromethyl)phenyl]-1-(4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-7-yl)ethanone;2-[3-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-5-(trifluoromethyl)phenyl]-1-(4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-7-yl)ethanone;2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-1-(4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-7-yl)ethanone has a molecular weight of 3098.67 g/mol, XLogP of 31.86, 41 rotatable bonds, 0 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-cyclohexyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-(4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-7-yl)ethanone;2-[3-[[2-(dimethylamino)ethyl-methylamino]methyl]-5-(trifluoromethyl)phenyl]-1-(4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-7-yl)ethanone;2-[3-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]-1-(4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-7-yl)ethanone;2-[3-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-5-(trifluoromethyl)phenyl]-1-(4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-7-yl)ethanone;2-[3-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-5-(trifluoromethyl)phenyl]-1-(4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-7-yl)ethanone;2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-1-(4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-7-yl)ethanone is sourced from PubChem (CID 161093419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).