3-(1-acetylpyrrolidin-3-yl)oxy-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[methyl-(1-methylpyrrolidin-3-yl)amino]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-[(1-methylpiperidin-4-yl)amino]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(1-methylpyrrolidin-3-yl)oxybenzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-[(1-methylsulfonylpiperidin-4-yl)amino]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(2-morpholin-4-ylethoxy)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(piperidin-4-ylamino)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-[(1-propan-2-ylpiperidin-4-yl)amino]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(1-propan-2-ylpyrrolidin-3-yl)oxybenzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]oxybenzamide

C251H332F3N35O29S — CID 157236149

IUPAC3-(1-acetylpyrrolidin-3-yl)oxy-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[methyl-(1-methylpyrrolidin-3-yl)amino]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-[(1-methylpiperidin-4-yl)amino]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(1-methylpyrrolidin-3-yl)oxybenzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-[(1-methylsulfonylpiperidin-4-yl)amino]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(2-morpholin-4-ylethoxy)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(piperidin-4-ylamino)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-[(1-propan-2-ylpiperidin-4-yl)amino]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(1-propan-2-ylpyrrolidin-3-yl)oxybenzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]oxybenzamide
SMILESCC(=O)N1CCC(Oc2cccc(C(=O)NCC(O)CN3CCc4ccccc4C3)c2)C1.CC(C)N1CCC(Nc2ccc(C(=O)NCC(O)CN3CCc4ccccc4C3)cc2)CC1.CC(C)N1CCC(Oc2cccc(C(=O)NCC(O)CN3CCc4ccccc4C3)c2)C1.CN1CCC(N(C)c2cccc(C(=O)NCC(O)CN3CCc4ccccc4C3)c2)C1.CN1CCC(Nc2ccc(C(=O)NCC(O)CN3CCc4ccccc4C3)cc2)CC1.CN1CCC(Oc2cccc(C(=O)NCC(O)CN3CCc4ccccc4C3)c2)C1.CS(=O)(=O)N1CCC(Nc2ccc(C(=O)NCC(O)CN3CCc4ccccc4C3)cc2)CC1.O=C(NCC(O)CN1CCc2ccccc2C1)c1ccc(NC2CCNCC2)cc1.O=C(NCC(O)CN1CCc2ccccc2C1)c1cccc(OC2CCN(CC(F)(F)F)C2)c1.O=C(NCC(O)CN1CCc2ccccc2C1)c1cccc(OCCN2CCOCC2)c1
InChIInChI=1S/C27H38N4O2.C26H35N3O3.C25H30F3N3O3.C25H34N4O4S.2C25H34N4O2.C25H31N3O4.C25H33N3O4.C24H32N4O2.C24H31N3O3/c1-20(2)31-15-12-25(13-16-31)29-24-9-7-22(8-10-24)27(33)28-17-26(32)19-30-14-11-21-5-3-4-6-23(21)18-30;1-19(2)29-13-11-25(18-29)32-24-9-5-8-21(14-24)26(31)27-15-23(30)17-28-12-10-20-6-3-4-7-22(20)16-28;26-25(27,28)17-31-11-9-23(16-31)34-22-7-3-6-19(12-22)24(33)29-13-21(32)15-30-10-8-18-4-1-2-5-20(18)14-30;1-34(32,33)29-14-11-23(12-15-29)27-22-8-6-20(7-9-22)25(31)26-16-24(30)18-28-13-10-19-4-2-3-5-21(19)17-28;1-27-12-11-23(17-27)28(2)22-9-5-8-20(14-22)25(31)26-15-24(30)18-29-13-10-19-6-3-4-7-21(19)16-29;1-28-13-11-23(12-14-28)27-22-8-6-20(7-9-22)25(31)26-16-24(30)18-29-15-10-19-4-2-3-5-21(19)17-29;1-18(29)28-12-10-24(17-28)32-23-8-4-7-20(13-23)25(31)26-14-22(30)16-27-11-9-19-5-2-3-6-21(19)15-27;29-23(19-28-9-8-20-4-1-2-5-22(20)18-28)17-26-25(30)21-6-3-7-24(16-21)32-15-12-27-10-13-31-14-11-27;29-23(17-28-14-11-18-3-1-2-4-20(18)16-28)15-26-24(30)19-5-7-21(8-6-19)27-22-9-12-25-13-10-22;1-26-11-10-23(17-26)30-22-8-4-7-19(13-22)24(29)25-14-21(28)16-27-12-9-18-5-2-3-6-20(18)15-27/h3-10,20,25-26,29,32H,11-19H2,1-2H3,(H,28,33);3-9,14,19,23,25,30H,10-13,15-18H2,1-2H3,(H,27,31);1-7,12,21,23,32H,8-11,13-17H2,(H,29,33);2-9,23-24,27,30H,10-18H2,1H3,(H,26,31);3-9,14,23-24,30H,10-13,15-18H2,1-2H3,(H,26,31);2-9,23-24,27,30H,10-18H2,1H3,(H,26,31);2-8,13,22,24,30H,9-12,14-17H2,1H3,(H,26,31);1-7,16,23,29H,8-15,17-19H2,(H,26,30);1-8,22-23,25,27,29H,9-17H2,(H,26,30);2-8,13,21,23,28H,9-12,14-17H2,1H3,(H,25,29)
InChIKeyAUQUHSICAKZZBH-UHFFFAOYSA-N
MW4392.69 g/mol
LogP21.96
Rot. Bonds76

About 3-(1-acetylpyrrolidin-3-yl)oxy-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[methyl-(1-methylpyrrolidin-3-yl)amino]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-[(1-methylpiperidin-4-yl)amino]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(1-methylpyrrolidin-3-yl)oxybenzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-[(1-methylsulfonylpiperidin-4-yl)amino]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(2-morpholin-4-ylethoxy)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(piperidin-4-ylamino)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-[(1-propan-2-ylpiperidin-4-yl)amino]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(1-propan-2-ylpyrrolidin-3-yl)oxybenzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]oxybenzamide

3-(1-acetylpyrrolidin-3-yl)oxy-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[methyl-(1-methylpyrrolidin-3-yl)amino]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-[(1-methylpiperidin-4-yl)amino]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(1-methylpyrrolidin-3-yl)oxybenzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-[(1-methylsulfonylpiperidin-4-yl)amino]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(2-morpholin-4-ylethoxy)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(piperidin-4-ylamino)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-[(1-propan-2-ylpiperidin-4-yl)amino]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(1-propan-2-ylpyrrolidin-3-yl)oxybenzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]oxybenzamide (PubChem CID 157236149) has the molecular formula C251H332F3N35O29S and a molecular weight of 4392.69 g/mol. Its IUPAC name is 3-(1-acetylpyrrolidin-3-yl)oxy-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[methyl-(1-methylpyrrolidin-3-yl)amino]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-[(1-methylpiperidin-4-yl)amino]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(1-methylpyrrolidin-3-yl)oxybenzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-[(1-methylsulfonylpiperidin-4-yl)amino]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(2-morpholin-4-ylethoxy)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(piperidin-4-ylamino)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-[(1-propan-2-ylpiperidin-4-yl)amino]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(1-propan-2-ylpyrrolidin-3-yl)oxybenzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]oxybenzamide.

Molecular Properties

Compound Name3-(1-acetylpyrrolidin-3-yl)oxy-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[methyl-(1-methylpyrrolidin-3-yl)amino]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-[(1-methylpiperidin-4-yl)amino]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(1-methylpyrrolidin-3-yl)oxybenzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-[(1-methylsulfonylpiperidin-4-yl)amino]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(2-morpholin-4-ylethoxy)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(piperidin-4-ylamino)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-[(1-propan-2-ylpiperidin-4-yl)amino]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(1-propan-2-ylpyrrolidin-3-yl)oxybenzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]oxybenzamide
PubChem CID157236149
Molecular FormulaC251H332F3N35O29S
Molecular Weight4392.69 g/mol
Exact Mass4389.53
IUPAC Name3-(1-acetylpyrrolidin-3-yl)oxy-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[methyl-(1-methylpyrrolidin-3-yl)amino]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-[(1-methylpiperidin-4-yl)amino]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(1-methylpyrrolidin-3-yl)oxybenzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-[(1-methylsulfonylpiperidin-4-yl)amino]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(2-morpholin-4-ylethoxy)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(piperidin-4-ylamino)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-[(1-propan-2-ylpiperidin-4-yl)amino]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(1-propan-2-ylpyrrolidin-3-yl)oxybenzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]oxybenzamide
SMILESCC(=O)N1CCC(Oc2cccc(C(=O)NCC(O)CN3CCc4ccccc4C3)c2)C1.CC(C)N1CCC(Nc2ccc(C(=O)NCC(O)CN3CCc4ccccc4C3)cc2)CC1.CC(C)N1CCC(Oc2cccc(C(=O)NCC(O)CN3CCc4ccccc4C3)c2)C1.CN1CCC(N(C)c2cccc(C(=O)NCC(O)CN3CCc4ccccc4C3)c2)C1.CN1CCC(Nc2ccc(C(=O)NCC(O)CN3CCc4ccccc4C3)cc2)CC1.CN1CCC(Oc2cccc(C(=O)NCC(O)CN3CCc4ccccc4C3)c2)C1.CS(=O)(=O)N1CCC(Nc2ccc(C(=O)NCC(O)CN3CCc4ccccc4C3)cc2)CC1.O=C(NCC(O)CN1CCc2ccccc2C1)c1ccc(NC2CCNCC2)cc1.O=C(NCC(O)CN1CCc2ccccc2C1)c1cccc(OC2CCN(CC(F)(F)F)C2)c1.O=C(NCC(O)CN1CCc2ccccc2C1)c1cccc(OCCN2CCOCC2)c1
InChIInChI=1S/C27H38N4O2.C26H35N3O3.C25H30F3N3O3.C25H34N4O4S.2C25H34N4O2.C25H31N3O4.C25H33N3O4.C24H32N4O2.C24H31N3O3/c1-20(2)31-15-12-25(13-16-31)29-24-9-7-22(8-10-24)27(33)28-17-26(32)19-30-14-11-21-5-3-4-6-23(21)18-30;1-19(2)29-13-11-25(18-29)32-24-9-5-8-21(14-24)26(31)27-15-23(30)17-28-12-10-20-6-3-4-7-22(20)16-28;26-25(27,28)17-31-11-9-23(16-31)34-22-7-3-6-19(12-22)24(33)29-13-21(32)15-30-10-8-18-4-1-2-5-20(18)14-30;1-34(32,33)29-14-11-23(12-15-29)27-22-8-6-20(7-9-22)25(31)26-16-24(30)18-28-13-10-19-4-2-3-5-21(19)17-28;1-27-12-11-23(17-27)28(2)22-9-5-8-20(14-22)25(31)26-15-24(30)18-29-13-10-19-6-3-4-7-21(19)16-29;1-28-13-11-23(12-14-28)27-22-8-6-20(7-9-22)25(31)26-16-24(30)18-29-15-10-19-4-2-3-5-21(19)17-29;1-18(29)28-12-10-24(17-28)32-23-8-4-7-20(13-23)25(31)26-14-22(30)16-27-11-9-19-5-2-3-6-21(19)15-27;29-23(19-28-9-8-20-4-1-2-5-22(20)18-28)17-26-25(30)21-6-3-7-24(16-21)32-15-12-27-10-13-31-14-11-27;29-23(17-28-14-11-18-3-1-2-4-20(18)16-28)15-26-24(30)19-5-7-21(8-6-19)27-22-9-12-25-13-10-22;1-26-11-10-23(17-26)30-22-8-4-7-19(13-22)24(29)25-14-21(28)16-27-12-9-18-5-2-3-6-20(18)15-27/h3-10,20,25-26,29,32H,11-19H2,1-2H3,(H,28,33);3-9,14,19,23,25,30H,10-13,15-18H2,1-2H3,(H,27,31);1-7,12,21,23,32H,8-11,13-17H2,(H,29,33);2-9,23-24,27,30H,10-18H2,1H3,(H,26,31);3-9,14,23-24,30H,10-13,15-18H2,1-2H3,(H,26,31);2-9,23-24,27,30H,10-18H2,1H3,(H,26,31);2-8,13,22,24,30H,9-12,14-17H2,1H3,(H,26,31);1-7,16,23,29H,8-15,17-19H2,(H,26,30);1-8,22-23,25,27,29H,9-17H2,(H,26,30);2-8,13,21,23,28H,9-12,14-17H2,1H3,(H,25,29)
InChIKeyAUQUHSICAKZZBH-UHFFFAOYSA-N
XLogP21.96
TPSA724.84 Ų
H-Bond Donors25
H-Bond Acceptors52
Rotatable Bonds76
Heavy Atoms319
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004392.69
LogP ≤ 521.96
H-Bond Donors ≤ 525
H-Bond Acceptors ≤ 1052

Analyze 3-(1-acetylpyrrolidin-3-yl)oxy-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[methyl-(1-methylpyrrolidin-3-yl)amino]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-[(1-methylpiperidin-4-yl)amino]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(1-methylpyrrolidin-3-yl)oxybenzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-[(1-methylsulfonylpiperidin-4-yl)amino]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(2-morpholin-4-ylethoxy)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(piperidin-4-ylamino)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-[(1-propan-2-ylpiperidin-4-yl)amino]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(1-propan-2-ylpyrrolidin-3-yl)oxybenzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]oxybenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(1-acetylpyrrolidin-3-yl)oxy-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[methyl-(1-methylpyrrolidin-3-yl)amino]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-[(1-methylpiperidin-4-yl)amino]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(1-methylpyrrolidin-3-yl)oxybenzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-[(1-methylsulfonylpiperidin-4-yl)amino]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(2-morpholin-4-ylethoxy)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(piperidin-4-ylamino)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-[(1-propan-2-ylpiperidin-4-yl)amino]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(1-propan-2-ylpyrrolidin-3-yl)oxybenzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]oxybenzamide?
The IUPAC name of 3-(1-acetylpyrrolidin-3-yl)oxy-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[methyl-(1-methylpyrrolidin-3-yl)amino]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-[(1-methylpiperidin-4-yl)amino]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(1-methylpyrrolidin-3-yl)oxybenzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-[(1-methylsulfonylpiperidin-4-yl)amino]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(2-morpholin-4-ylethoxy)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(piperidin-4-ylamino)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-[(1-propan-2-ylpiperidin-4-yl)amino]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(1-propan-2-ylpyrrolidin-3-yl)oxybenzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]oxybenzamide (CID 157236149) is 3-(1-acetylpyrrolidin-3-yl)oxy-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[methyl-(1-methylpyrrolidin-3-yl)amino]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-[(1-methylpiperidin-4-yl)amino]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(1-methylpyrrolidin-3-yl)oxybenzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-[(1-methylsulfonylpiperidin-4-yl)amino]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(2-morpholin-4-ylethoxy)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(piperidin-4-ylamino)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-[(1-propan-2-ylpiperidin-4-yl)amino]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(1-propan-2-ylpyrrolidin-3-yl)oxybenzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]oxybenzamide.
What is the SMILES notation for 3-(1-acetylpyrrolidin-3-yl)oxy-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[methyl-(1-methylpyrrolidin-3-yl)amino]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-[(1-methylpiperidin-4-yl)amino]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(1-methylpyrrolidin-3-yl)oxybenzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-[(1-methylsulfonylpiperidin-4-yl)amino]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(2-morpholin-4-ylethoxy)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(piperidin-4-ylamino)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-[(1-propan-2-ylpiperidin-4-yl)amino]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(1-propan-2-ylpyrrolidin-3-yl)oxybenzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]oxybenzamide?
The canonical SMILES for 3-(1-acetylpyrrolidin-3-yl)oxy-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[methyl-(1-methylpyrrolidin-3-yl)amino]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-[(1-methylpiperidin-4-yl)amino]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(1-methylpyrrolidin-3-yl)oxybenzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-[(1-methylsulfonylpiperidin-4-yl)amino]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(2-morpholin-4-ylethoxy)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(piperidin-4-ylamino)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-[(1-propan-2-ylpiperidin-4-yl)amino]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(1-propan-2-ylpyrrolidin-3-yl)oxybenzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]oxybenzamide is CC(=O)N1CCC(Oc2cccc(C(=O)NCC(O)CN3CCc4ccccc4C3)c2)C1.CC(C)N1CCC(Nc2ccc(C(=O)NCC(O)CN3CCc4ccccc4C3)cc2)CC1.CC(C)N1CCC(Oc2cccc(C(=O)NCC(O)CN3CCc4ccccc4C3)c2)C1.CN1CCC(N(C)c2cccc(C(=O)NCC(O)CN3CCc4ccccc4C3)c2)C1.CN1CCC(Nc2ccc(C(=O)NCC(O)CN3CCc4ccccc4C3)cc2)CC1.CN1CCC(Oc2cccc(C(=O)NCC(O)CN3CCc4ccccc4C3)c2)C1.CS(=O)(=O)N1CCC(Nc2ccc(C(=O)NCC(O)CN3CCc4ccccc4C3)cc2)CC1.O=C(NCC(O)CN1CCc2ccccc2C1)c1ccc(NC2CCNCC2)cc1.O=C(NCC(O)CN1CCc2ccccc2C1)c1cccc(OC2CCN(CC(F)(F)F)C2)c1.O=C(NCC(O)CN1CCc2ccccc2C1)c1cccc(OCCN2CCOCC2)c1.
What is the InChIKey of 3-(1-acetylpyrrolidin-3-yl)oxy-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[methyl-(1-methylpyrrolidin-3-yl)amino]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-[(1-methylpiperidin-4-yl)amino]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(1-methylpyrrolidin-3-yl)oxybenzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-[(1-methylsulfonylpiperidin-4-yl)amino]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(2-morpholin-4-ylethoxy)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(piperidin-4-ylamino)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-[(1-propan-2-ylpiperidin-4-yl)amino]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(1-propan-2-ylpyrrolidin-3-yl)oxybenzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]oxybenzamide?
The InChIKey is AUQUHSICAKZZBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N4O2.C26H35N3O3.C25H30F3N3O3.C25H34N4O4S.2C25H34N4O2.C25H31N3O4.C25H33N3O4.C24H32N4O2.C24H31N3O3/c1-20(2)31-15-12-25(13-16-31)29-24-9-7-22(8-10-24)27(33)28-17-26(32)19-30-14-11-21-5-3-4-6-23(21)18-30;1-19(2)29-13-11-25(18-29)32-24-9-5-8-21(14-24)26(31)27-15-23(30)17-28-12-10-20-6-3-4-7-22(20)16-28;26-25(27,28)17-31-11-9-23(16-31)34-22-7-3-6-19(12-22)24(33)29-13-21(32)15-30-10-8-18-4-1-2-5-20(18)14-30;1-34(32,33)29-14-11-23(12-15-29)27-22-8-6-20(7-9-22)25(31)26-16-24(30)18-28-13-10-19-4-2-3-5-21(19)17-28;1-27-12-11-23(17-27)28(2)22-9-5-8-20(14-22)25(31)26-15-24(30)18-29-13-10-19-6-3-4-7-21(19)16-29;1-28-13-11-23(12-14-28)27-22-8-6-20(7-9-22)25(31)26-16-24(30)18-29-15-10-19-4-2-3-5-21(19)17-29;1-18(29)28-12-10-24(17-28)32-23-8-4-7-20(13-23)25(31)26-14-22(30)16-27-11-9-19-5-2-3-6-21(19)15-27;29-23(19-28-9-8-20-4-1-2-5-22(20)18-28)17-26-25(30)21-6-3-7-24(16-21)32-15-12-27-10-13-31-14-11-27;29-23(17-28-14-11-18-3-1-2-4-20(18)16-28)15-26-24(30)19-5-7-21(8-6-19)27-22-9-12-25-13-10-22;1-26-11-10-23(17-26)30-22-8-4-7-19(13-22)24(29)25-14-21(28)16-27-12-9-18-5-2-3-6-20(18)15-27/h3-10,20,25-26,29,32H,11-19H2,1-2H3,(H,28,33);3-9,14,19,23,25,30H,10-13,15-18H2,1-2H3,(H,27,31);1-7,12,21,23,32H,8-11,13-17H2,(H,29,33);2-9,23-24,27,30H,10-18H2,1H3,(H,26,31);3-9,14,23-24,30H,10-13,15-18H2,1-2H3,(H,26,31);2-9,23-24,27,30H,10-18H2,1H3,(H,26,31);2-8,13,22,24,30H,9-12,14-17H2,1H3,(H,26,31);1-7,16,23,29H,8-15,17-19H2,(H,26,30);1-8,22-23,25,27,29H,9-17H2,(H,26,30);2-8,13,21,23,28H,9-12,14-17H2,1H3,(H,25,29).
What are the key properties of 3-(1-acetylpyrrolidin-3-yl)oxy-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[methyl-(1-methylpyrrolidin-3-yl)amino]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-[(1-methylpiperidin-4-yl)amino]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(1-methylpyrrolidin-3-yl)oxybenzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-[(1-methylsulfonylpiperidin-4-yl)amino]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(2-morpholin-4-ylethoxy)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(piperidin-4-ylamino)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-[(1-propan-2-ylpiperidin-4-yl)amino]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(1-propan-2-ylpyrrolidin-3-yl)oxybenzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]oxybenzamide?
3-(1-acetylpyrrolidin-3-yl)oxy-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[methyl-(1-methylpyrrolidin-3-yl)amino]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-[(1-methylpiperidin-4-yl)amino]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(1-methylpyrrolidin-3-yl)oxybenzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-[(1-methylsulfonylpiperidin-4-yl)amino]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(2-morpholin-4-ylethoxy)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(piperidin-4-ylamino)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-[(1-propan-2-ylpiperidin-4-yl)amino]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(1-propan-2-ylpyrrolidin-3-yl)oxybenzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]oxybenzamide has a molecular weight of 4392.69 g/mol, XLogP of 21.96, 76 rotatable bonds, 25 hydrogen bond donors, and 52 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-acetylpyrrolidin-3-yl)oxy-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[methyl-(1-methylpyrrolidin-3-yl)amino]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-[(1-methylpiperidin-4-yl)amino]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(1-methylpyrrolidin-3-yl)oxybenzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-[(1-methylsulfonylpiperidin-4-yl)amino]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(2-morpholin-4-ylethoxy)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(piperidin-4-ylamino)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-[(1-propan-2-ylpiperidin-4-yl)amino]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(1-propan-2-ylpyrrolidin-3-yl)oxybenzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]oxybenzamide is sourced from PubChem (CID 157236149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).