1-[3-[(1-acetylpiperidin-4-yl)amino]phenyl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one;3-[(1-acetylpyrrolidin-3-yl)methyl]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]benzamide;4-[3-[5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentanoyl]phenyl]-N,N-dimethylbutanamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[(1-methylpiperidin-4-yl)methyl]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[(1-methylpyrrolidin-3-yl)methyl]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[(1-methylsulfonylpiperidin-4-yl)methyl]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[(1-methylsulfonylpyrrolidin-3-yl)methyl]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-pyrrolidin-3-yloxybenzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]benzamide

C231H301F3N26O26S2 — CID 159859707

IUPAC1-[3-[(1-acetylpiperidin-4-yl)amino]phenyl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one;3-[(1-acetylpyrrolidin-3-yl)methyl]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]benzamide;4-[3-[5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentanoyl]phenyl]-N,N-dimethylbutanamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[(1-methylpiperidin-4-yl)methyl]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[(1-methylpyrrolidin-3-yl)methyl]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[(1-methylsulfonylpiperidin-4-yl)methyl]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[(1-methylsulfonylpyrrolidin-3-yl)methyl]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-pyrrolidin-3-yloxybenzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]benzamide
SMILESCC(=O)N1CCC(Cc2cccc(C(=O)NCC(O)CN3CCc4ccccc4C3)c2)C1.CC(=O)N1CCC(Nc2cccc(C(=O)CCC(O)CN3CCc4ccccc4C3)c2)CC1.CN(C)C(=O)CCCc1cccc(C(=O)CCC(O)CN2CCc3ccccc3C2)c1.CN1CCC(Cc2cccc(C(=O)NCC(O)CN3CCc4ccccc4C3)c2)C1.CN1CCC(Cc2cccc(C(=O)NCC(O)CN3CCc4ccccc4C3)c2)CC1.CS(=O)(=O)N1CCC(Cc2cccc(C(=O)NCC(O)CN3CCc4ccccc4C3)c2)C1.CS(=O)(=O)N1CCC(Cc2cccc(C(=O)NCC(O)CN3CCc4ccccc4C3)c2)CC1.O=C(NCC(O)CN1CCc2ccccc2C1)c1cccc(CC2CCN(CC(F)(F)F)CC2)c1.O=C(NCC(O)CN1CCc2ccccc2C1)c1cccc(OC2CCNC2)c1
InChIInChI=1S/C27H34F3N3O2.C27H35N3O3.C26H35N3O4S.C26H33N3O3.C26H35N3O2.C26H34N2O3.C25H33N3O4S.C25H33N3O2.C23H29N3O3/c28-27(29,30)19-32-11-8-20(9-12-32)14-21-4-3-7-23(15-21)26(35)31-16-25(34)18-33-13-10-22-5-1-2-6-24(22)17-33;1-20(31)30-15-12-24(13-16-30)28-25-8-4-7-22(17-25)27(33)10-9-26(32)19-29-14-11-21-5-2-3-6-23(21)18-29;1-34(32,33)29-13-9-20(10-14-29)15-21-5-4-8-23(16-21)26(31)27-17-25(30)19-28-12-11-22-6-2-3-7-24(22)18-28;1-19(30)29-12-9-21(16-29)13-20-5-4-8-23(14-20)26(32)27-15-25(31)18-28-11-10-22-6-2-3-7-24(22)17-28;1-28-12-9-20(10-13-28)15-21-5-4-8-23(16-21)26(31)27-17-25(30)19-29-14-11-22-6-2-3-7-24(22)18-29;1-27(2)26(31)12-6-8-20-7-5-11-22(17-20)25(30)14-13-24(29)19-28-16-15-21-9-3-4-10-23(21)18-28;1-33(31,32)28-12-9-20(16-28)13-19-5-4-8-22(14-19)25(30)26-15-24(29)18-27-11-10-21-6-2-3-7-23(21)17-27;1-27-11-9-20(16-27)13-19-5-4-8-22(14-19)25(30)26-15-24(29)18-28-12-10-21-6-2-3-7-23(21)17-28;27-20(16-26-11-9-17-4-1-2-5-19(17)15-26)13-25-23(28)18-6-3-7-21(12-18)29-22-8-10-24-14-22/h1-7,15,20,25,34H,8-14,16-19H2,(H,31,35);2-8,17,24,26,28,32H,9-16,18-19H2,1H3;2-8,16,20,25,30H,9-15,17-19H2,1H3,(H,27,31);2-8,14,21,25,31H,9-13,15-18H2,1H3,(H,27,32);2-8,16,20,25,30H,9-15,17-19H2,1H3,(H,27,31);3-5,7,9-11,17,24,29H,6,8,12-16,18-19H2,1-2H3;2-8,14,20,24,29H,9-13,15-18H2,1H3,(H,26,30);2-8,14,20,24,29H,9-13,15-18H2,1H3,(H,26,30);1-7,12,20,22,24,27H,8-11,13-16H2,(H,25,28)
InChIKeyNQZGUPSDXNQQBS-UHFFFAOYSA-N
MW3979.23 g/mol
LogP23.21
Rot. Bonds70

About 1-[3-[(1-acetylpiperidin-4-yl)amino]phenyl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one;3-[(1-acetylpyrrolidin-3-yl)methyl]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]benzamide;4-[3-[5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentanoyl]phenyl]-N,N-dimethylbutanamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[(1-methylpiperidin-4-yl)methyl]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[(1-methylpyrrolidin-3-yl)methyl]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[(1-methylsulfonylpiperidin-4-yl)methyl]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[(1-methylsulfonylpyrrolidin-3-yl)methyl]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-pyrrolidin-3-yloxybenzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]benzamide

1-[3-[(1-acetylpiperidin-4-yl)amino]phenyl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one;3-[(1-acetylpyrrolidin-3-yl)methyl]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]benzamide;4-[3-[5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentanoyl]phenyl]-N,N-dimethylbutanamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[(1-methylpiperidin-4-yl)methyl]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[(1-methylpyrrolidin-3-yl)methyl]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[(1-methylsulfonylpiperidin-4-yl)methyl]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[(1-methylsulfonylpyrrolidin-3-yl)methyl]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-pyrrolidin-3-yloxybenzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]benzamide (PubChem CID 159859707) has the molecular formula C231H301F3N26O26S2 and a molecular weight of 3979.23 g/mol. Its IUPAC name is 1-[3-[(1-acetylpiperidin-4-yl)amino]phenyl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one;3-[(1-acetylpyrrolidin-3-yl)methyl]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]benzamide;4-[3-[5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentanoyl]phenyl]-N,N-dimethylbutanamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[(1-methylpiperidin-4-yl)methyl]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[(1-methylpyrrolidin-3-yl)methyl]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[(1-methylsulfonylpiperidin-4-yl)methyl]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[(1-methylsulfonylpyrrolidin-3-yl)methyl]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-pyrrolidin-3-yloxybenzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]benzamide.

Molecular Properties

Compound Name1-[3-[(1-acetylpiperidin-4-yl)amino]phenyl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one;3-[(1-acetylpyrrolidin-3-yl)methyl]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]benzamide;4-[3-[5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentanoyl]phenyl]-N,N-dimethylbutanamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[(1-methylpiperidin-4-yl)methyl]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[(1-methylpyrrolidin-3-yl)methyl]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[(1-methylsulfonylpiperidin-4-yl)methyl]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[(1-methylsulfonylpyrrolidin-3-yl)methyl]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-pyrrolidin-3-yloxybenzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]benzamide
PubChem CID159859707
Molecular FormulaC231H301F3N26O26S2
Molecular Weight3979.23 g/mol
Exact Mass3976.24
IUPAC Name1-[3-[(1-acetylpiperidin-4-yl)amino]phenyl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one;3-[(1-acetylpyrrolidin-3-yl)methyl]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]benzamide;4-[3-[5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentanoyl]phenyl]-N,N-dimethylbutanamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[(1-methylpiperidin-4-yl)methyl]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[(1-methylpyrrolidin-3-yl)methyl]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[(1-methylsulfonylpiperidin-4-yl)methyl]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[(1-methylsulfonylpyrrolidin-3-yl)methyl]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-pyrrolidin-3-yloxybenzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]benzamide
SMILESCC(=O)N1CCC(Cc2cccc(C(=O)NCC(O)CN3CCc4ccccc4C3)c2)C1.CC(=O)N1CCC(Nc2cccc(C(=O)CCC(O)CN3CCc4ccccc4C3)c2)CC1.CN(C)C(=O)CCCc1cccc(C(=O)CCC(O)CN2CCc3ccccc3C2)c1.CN1CCC(Cc2cccc(C(=O)NCC(O)CN3CCc4ccccc4C3)c2)C1.CN1CCC(Cc2cccc(C(=O)NCC(O)CN3CCc4ccccc4C3)c2)CC1.CS(=O)(=O)N1CCC(Cc2cccc(C(=O)NCC(O)CN3CCc4ccccc4C3)c2)C1.CS(=O)(=O)N1CCC(Cc2cccc(C(=O)NCC(O)CN3CCc4ccccc4C3)c2)CC1.O=C(NCC(O)CN1CCc2ccccc2C1)c1cccc(CC2CCN(CC(F)(F)F)CC2)c1.O=C(NCC(O)CN1CCc2ccccc2C1)c1cccc(OC2CCNC2)c1
InChIInChI=1S/C27H34F3N3O2.C27H35N3O3.C26H35N3O4S.C26H33N3O3.C26H35N3O2.C26H34N2O3.C25H33N3O4S.C25H33N3O2.C23H29N3O3/c28-27(29,30)19-32-11-8-20(9-12-32)14-21-4-3-7-23(15-21)26(35)31-16-25(34)18-33-13-10-22-5-1-2-6-24(22)17-33;1-20(31)30-15-12-24(13-16-30)28-25-8-4-7-22(17-25)27(33)10-9-26(32)19-29-14-11-21-5-2-3-6-23(21)18-29;1-34(32,33)29-13-9-20(10-14-29)15-21-5-4-8-23(16-21)26(31)27-17-25(30)19-28-12-11-22-6-2-3-7-24(22)18-28;1-19(30)29-12-9-21(16-29)13-20-5-4-8-23(14-20)26(32)27-15-25(31)18-28-11-10-22-6-2-3-7-24(22)17-28;1-28-12-9-20(10-13-28)15-21-5-4-8-23(16-21)26(31)27-17-25(30)19-29-14-11-22-6-2-3-7-24(22)18-29;1-27(2)26(31)12-6-8-20-7-5-11-22(17-20)25(30)14-13-24(29)19-28-16-15-21-9-3-4-10-23(21)18-28;1-33(31,32)28-12-9-20(16-28)13-19-5-4-8-22(14-19)25(30)26-15-24(29)18-27-11-10-21-6-2-3-7-23(21)17-27;1-27-11-9-20(16-27)13-19-5-4-8-22(14-19)25(30)26-15-24(29)18-28-12-10-21-6-2-3-7-23(21)17-28;27-20(16-26-11-9-17-4-1-2-5-19(17)15-26)13-25-23(28)18-6-3-7-21(12-18)29-22-8-10-24-14-22/h1-7,15,20,25,34H,8-14,16-19H2,(H,31,35);2-8,17,24,26,28,32H,9-16,18-19H2,1H3;2-8,16,20,25,30H,9-15,17-19H2,1H3,(H,27,31);2-8,14,21,25,31H,9-13,15-18H2,1H3,(H,27,32);2-8,16,20,25,30H,9-15,17-19H2,1H3,(H,27,31);3-5,7,9-11,17,24,29H,6,8,12-16,18-19H2,1-2H3;2-8,14,20,24,29H,9-13,15-18H2,1H3,(H,26,30);2-8,14,20,24,29H,9-13,15-18H2,1H3,(H,26,30);1-7,12,20,22,24,27H,8-11,13-16H2,(H,25,28)
InChIKeyNQZGUPSDXNQQBS-UHFFFAOYSA-N
XLogP23.21
TPSA627.77 Ų
H-Bond Donors18
H-Bond Acceptors40
Rotatable Bonds70
Heavy Atoms288
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003979.23
LogP ≤ 523.21
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1040

Analyze 1-[3-[(1-acetylpiperidin-4-yl)amino]phenyl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one;3-[(1-acetylpyrrolidin-3-yl)methyl]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]benzamide;4-[3-[5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentanoyl]phenyl]-N,N-dimethylbutanamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[(1-methylpiperidin-4-yl)methyl]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[(1-methylpyrrolidin-3-yl)methyl]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[(1-methylsulfonylpiperidin-4-yl)methyl]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[(1-methylsulfonylpyrrolidin-3-yl)methyl]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-pyrrolidin-3-yloxybenzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(1-acetylpiperidin-4-yl)amino]phenyl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one;3-[(1-acetylpyrrolidin-3-yl)methyl]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]benzamide;4-[3-[5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentanoyl]phenyl]-N,N-dimethylbutanamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[(1-methylpiperidin-4-yl)methyl]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[(1-methylpyrrolidin-3-yl)methyl]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[(1-methylsulfonylpiperidin-4-yl)methyl]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[(1-methylsulfonylpyrrolidin-3-yl)methyl]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-pyrrolidin-3-yloxybenzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]benzamide?
The IUPAC name of 1-[3-[(1-acetylpiperidin-4-yl)amino]phenyl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one;3-[(1-acetylpyrrolidin-3-yl)methyl]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]benzamide;4-[3-[5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentanoyl]phenyl]-N,N-dimethylbutanamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[(1-methylpiperidin-4-yl)methyl]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[(1-methylpyrrolidin-3-yl)methyl]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[(1-methylsulfonylpiperidin-4-yl)methyl]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[(1-methylsulfonylpyrrolidin-3-yl)methyl]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-pyrrolidin-3-yloxybenzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]benzamide (CID 159859707) is 1-[3-[(1-acetylpiperidin-4-yl)amino]phenyl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one;3-[(1-acetylpyrrolidin-3-yl)methyl]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]benzamide;4-[3-[5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentanoyl]phenyl]-N,N-dimethylbutanamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[(1-methylpiperidin-4-yl)methyl]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[(1-methylpyrrolidin-3-yl)methyl]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[(1-methylsulfonylpiperidin-4-yl)methyl]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[(1-methylsulfonylpyrrolidin-3-yl)methyl]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-pyrrolidin-3-yloxybenzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]benzamide.
What is the SMILES notation for 1-[3-[(1-acetylpiperidin-4-yl)amino]phenyl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one;3-[(1-acetylpyrrolidin-3-yl)methyl]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]benzamide;4-[3-[5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentanoyl]phenyl]-N,N-dimethylbutanamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[(1-methylpiperidin-4-yl)methyl]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[(1-methylpyrrolidin-3-yl)methyl]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[(1-methylsulfonylpiperidin-4-yl)methyl]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[(1-methylsulfonylpyrrolidin-3-yl)methyl]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-pyrrolidin-3-yloxybenzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]benzamide?
The canonical SMILES for 1-[3-[(1-acetylpiperidin-4-yl)amino]phenyl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one;3-[(1-acetylpyrrolidin-3-yl)methyl]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]benzamide;4-[3-[5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentanoyl]phenyl]-N,N-dimethylbutanamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[(1-methylpiperidin-4-yl)methyl]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[(1-methylpyrrolidin-3-yl)methyl]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[(1-methylsulfonylpiperidin-4-yl)methyl]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[(1-methylsulfonylpyrrolidin-3-yl)methyl]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-pyrrolidin-3-yloxybenzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]benzamide is CC(=O)N1CCC(Cc2cccc(C(=O)NCC(O)CN3CCc4ccccc4C3)c2)C1.CC(=O)N1CCC(Nc2cccc(C(=O)CCC(O)CN3CCc4ccccc4C3)c2)CC1.CN(C)C(=O)CCCc1cccc(C(=O)CCC(O)CN2CCc3ccccc3C2)c1.CN1CCC(Cc2cccc(C(=O)NCC(O)CN3CCc4ccccc4C3)c2)C1.CN1CCC(Cc2cccc(C(=O)NCC(O)CN3CCc4ccccc4C3)c2)CC1.CS(=O)(=O)N1CCC(Cc2cccc(C(=O)NCC(O)CN3CCc4ccccc4C3)c2)C1.CS(=O)(=O)N1CCC(Cc2cccc(C(=O)NCC(O)CN3CCc4ccccc4C3)c2)CC1.O=C(NCC(O)CN1CCc2ccccc2C1)c1cccc(CC2CCN(CC(F)(F)F)CC2)c1.O=C(NCC(O)CN1CCc2ccccc2C1)c1cccc(OC2CCNC2)c1.
What is the InChIKey of 1-[3-[(1-acetylpiperidin-4-yl)amino]phenyl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one;3-[(1-acetylpyrrolidin-3-yl)methyl]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]benzamide;4-[3-[5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentanoyl]phenyl]-N,N-dimethylbutanamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[(1-methylpiperidin-4-yl)methyl]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[(1-methylpyrrolidin-3-yl)methyl]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[(1-methylsulfonylpiperidin-4-yl)methyl]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[(1-methylsulfonylpyrrolidin-3-yl)methyl]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-pyrrolidin-3-yloxybenzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]benzamide?
The InChIKey is NQZGUPSDXNQQBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34F3N3O2.C27H35N3O3.C26H35N3O4S.C26H33N3O3.C26H35N3O2.C26H34N2O3.C25H33N3O4S.C25H33N3O2.C23H29N3O3/c28-27(29,30)19-32-11-8-20(9-12-32)14-21-4-3-7-23(15-21)26(35)31-16-25(34)18-33-13-10-22-5-1-2-6-24(22)17-33;1-20(31)30-15-12-24(13-16-30)28-25-8-4-7-22(17-25)27(33)10-9-26(32)19-29-14-11-21-5-2-3-6-23(21)18-29;1-34(32,33)29-13-9-20(10-14-29)15-21-5-4-8-23(16-21)26(31)27-17-25(30)19-28-12-11-22-6-2-3-7-24(22)18-28;1-19(30)29-12-9-21(16-29)13-20-5-4-8-23(14-20)26(32)27-15-25(31)18-28-11-10-22-6-2-3-7-24(22)17-28;1-28-12-9-20(10-13-28)15-21-5-4-8-23(16-21)26(31)27-17-25(30)19-29-14-11-22-6-2-3-7-24(22)18-29;1-27(2)26(31)12-6-8-20-7-5-11-22(17-20)25(30)14-13-24(29)19-28-16-15-21-9-3-4-10-23(21)18-28;1-33(31,32)28-12-9-20(16-28)13-19-5-4-8-22(14-19)25(30)26-15-24(29)18-27-11-10-21-6-2-3-7-23(21)17-27;1-27-11-9-20(16-27)13-19-5-4-8-22(14-19)25(30)26-15-24(29)18-28-12-10-21-6-2-3-7-23(21)17-28;27-20(16-26-11-9-17-4-1-2-5-19(17)15-26)13-25-23(28)18-6-3-7-21(12-18)29-22-8-10-24-14-22/h1-7,15,20,25,34H,8-14,16-19H2,(H,31,35);2-8,17,24,26,28,32H,9-16,18-19H2,1H3;2-8,16,20,25,30H,9-15,17-19H2,1H3,(H,27,31);2-8,14,21,25,31H,9-13,15-18H2,1H3,(H,27,32);2-8,16,20,25,30H,9-15,17-19H2,1H3,(H,27,31);3-5,7,9-11,17,24,29H,6,8,12-16,18-19H2,1-2H3;2-8,14,20,24,29H,9-13,15-18H2,1H3,(H,26,30);2-8,14,20,24,29H,9-13,15-18H2,1H3,(H,26,30);1-7,12,20,22,24,27H,8-11,13-16H2,(H,25,28).
What are the key properties of 1-[3-[(1-acetylpiperidin-4-yl)amino]phenyl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one;3-[(1-acetylpyrrolidin-3-yl)methyl]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]benzamide;4-[3-[5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentanoyl]phenyl]-N,N-dimethylbutanamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[(1-methylpiperidin-4-yl)methyl]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[(1-methylpyrrolidin-3-yl)methyl]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[(1-methylsulfonylpiperidin-4-yl)methyl]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[(1-methylsulfonylpyrrolidin-3-yl)methyl]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-pyrrolidin-3-yloxybenzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]benzamide?
1-[3-[(1-acetylpiperidin-4-yl)amino]phenyl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one;3-[(1-acetylpyrrolidin-3-yl)methyl]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]benzamide;4-[3-[5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentanoyl]phenyl]-N,N-dimethylbutanamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[(1-methylpiperidin-4-yl)methyl]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[(1-methylpyrrolidin-3-yl)methyl]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[(1-methylsulfonylpiperidin-4-yl)methyl]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[(1-methylsulfonylpyrrolidin-3-yl)methyl]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-pyrrolidin-3-yloxybenzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]benzamide has a molecular weight of 3979.23 g/mol, XLogP of 23.21, 70 rotatable bonds, 18 hydrogen bond donors, and 40 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(1-acetylpiperidin-4-yl)amino]phenyl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one;3-[(1-acetylpyrrolidin-3-yl)methyl]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]benzamide;4-[3-[5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentanoyl]phenyl]-N,N-dimethylbutanamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[(1-methylpiperidin-4-yl)methyl]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[(1-methylpyrrolidin-3-yl)methyl]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[(1-methylsulfonylpiperidin-4-yl)methyl]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[(1-methylsulfonylpyrrolidin-3-yl)methyl]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-pyrrolidin-3-yloxybenzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]benzamide is sourced from PubChem (CID 159859707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).