1-[4-(1-acetylpyrrolidin-3-yl)oxyphenyl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one;5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxy-1-[3-[[methyl(2-oxopropyl)amino]methyl]phenyl]pentan-1-one;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[4-[4-(dimethylamino)-4-oxobutyl]piperazin-1-yl]methyl]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(1-methylsulfonylpyrrolidin-3-yl)oxybenzamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(oxan-4-ylmethyl)pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(oxan-4-ylmethyl)pyrimidine-4-carboxamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(1-propan-2-ylpyrrolidin-3-yl)oxybenzamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(2-pyridin-2-ylethyl)pyridine-4-carboxamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]oxybenzamide
C228H292F3N29O29S — CID 158502304
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC1-[4-(1-acetylpyrrolidin-3-yl)oxyphenyl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one;5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxy-1-[3-[[methyl(2-oxopropyl)amino]methyl]phenyl]pentan-1-one;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[4-[4-(dimethylamino)-4-oxobutyl]piperazin-1-yl]methyl]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(1-methylsulfonylpyrrolidin-3-yl)oxybenzamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(oxan-4-ylmethyl)pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(oxan-4-ylmethyl)pyrimidine-4-carboxamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(1-propan-2-ylpyrrolidin-3-yl)oxybenzamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(2-pyridin-2-ylethyl)pyridine-4-carboxamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]oxybenzamide
SMILESCC(=O)CN(C)Cc1cccc(C(=O)CCC(O)CN2CCc3ccccc3C2)c1.CC(=O)N1CCC(Oc2ccc(C(=O)CCC(O)CN3CCc4ccccc4C3)cc2)C1.CC(C)N1CCC(Oc2ccc(C(=O)NCC(O)CN3CCc4ccccc4C3)cc2)C1.CN(C)C(=O)CCCN1CCN(Cc2cccc(C(=O)NCC(O)CN3CCc4ccccc4C3)c2)CC1.CS(=O)(=O)N1CCC(Oc2ccc(C(=O)NCC(O)CN3CCc4ccccc4C3)cc2)C1.O=C(NCC(O)CN1CCc2ccccc2C1)c1ccc(OC2CCN(CC(F)(F)F)C2)cc1.O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1cc(CC2CCOCC2)ncn1.O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1ccnc(CC2CCOCC2)c1.O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1ccnc(CCc2ccccn2)c1
InChIInChI=1S/C30H43N5O3.C26H35N3O3.C26H32N2O4.C25H30F3N3O3.C25H28N4O2.C25H32N2O3.C24H31N3O5S.C24H31N3O3.C23H30N4O3/c1-32(2)29(37)11-6-13-33-15-17-34(18-16-33)21-24-7-5-10-26(19-24)30(38)31-20-28(36)23-35-14-12-25-8-3-4-9-27(25)22-35;1-19(2)29-14-12-25(18-29)32-24-9-7-21(8-10-24)26(31)27-15-23(30)17-28-13-11-20-5-3-4-6-22(20)16-28;1-19(29)28-15-13-25(18-28)32-24-9-6-21(7-10-24)26(31)11-8-23(30)17-27-14-12-20-4-2-3-5-22(20)16-27;26-25(27,28)17-31-12-10-23(16-31)34-22-7-5-19(6-8-22)24(33)29-13-21(32)15-30-11-9-18-3-1-2-4-20(18)14-30;30-24(18-29-14-11-19-5-1-2-6-21(19)17-29)16-28-25(31)20-10-13-27-23(15-20)9-8-22-7-3-4-12-26-22;1-19(28)15-26(2)16-20-6-5-9-22(14-20)25(30)11-10-24(29)18-27-13-12-21-7-3-4-8-23(21)17-27;1-33(30,31)27-13-11-23(17-27)32-22-8-6-19(7-9-22)24(29)25-14-21(28)16-26-12-10-18-4-2-3-5-20(18)15-26;28-23(17-27-10-6-19-3-1-2-4-21(19)16-27)15-26-24(29)20-5-9-25-22(14-20)13-18-7-11-30-12-8-18;28-21(15-27-8-5-18-3-1-2-4-19(18)14-27)13-24-23(29)22-12-20(25-16-26-22)11-17-6-9-30-10-7-17/h3-5,7-10,19,28,36H,6,11-18,20-23H2,1-2H3,(H,31,38);3-10,19,23,25,30H,11-18H2,1-2H3,(H,27,31);2-7,9-10,23,25,30H,8,11-18H2,1H3;1-8,21,23,32H,9-17H2,(H,29,33);1-7,10,12-13,15,24,30H,8-9,11,14,16-18H2,(H,28,31);3-9,14,24,29H,10-13,15-18H2,1-2H3;2-9,21,23,28H,10-17H2,1H3,(H,25,29);1-5,9,14,18,23,28H,6-8,10-13,15-17H2,(H,26,29);1-4,12,16-17,21,28H,5-11,13-15H2,(H,24,29)/t;;;;24-;;;23-;21-/m....0..00/s1
InChIKeyHKARFRIVXGNTCC-NFDZAQCFSA-N
MW3992.08 g/mol
LogP20.98
Rot. Bonds75
About 1-[4-(1-acetylpyrrolidin-3-yl)oxyphenyl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one;5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxy-1-[3-[[methyl(2-oxopropyl)amino]methyl]phenyl]pentan-1-one;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[4-[4-(dimethylamino)-4-oxobutyl]piperazin-1-yl]methyl]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(1-methylsulfonylpyrrolidin-3-yl)oxybenzamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(oxan-4-ylmethyl)pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(oxan-4-ylmethyl)pyrimidine-4-carboxamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(1-propan-2-ylpyrrolidin-3-yl)oxybenzamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(2-pyridin-2-ylethyl)pyridine-4-carboxamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]oxybenzamide
1-[4-(1-acetylpyrrolidin-3-yl)oxyphenyl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one;5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxy-1-[3-[[methyl(2-oxopropyl)amino]methyl]phenyl]pentan-1-one;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[4-[4-(dimethylamino)-4-oxobutyl]piperazin-1-yl]methyl]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(1-methylsulfonylpyrrolidin-3-yl)oxybenzamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(oxan-4-ylmethyl)pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(oxan-4-ylmethyl)pyrimidine-4-carboxamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(1-propan-2-ylpyrrolidin-3-yl)oxybenzamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(2-pyridin-2-ylethyl)pyridine-4-carboxamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]oxybenzamide (PubChem CID 158502304) has the molecular formula C228H292F3N29O29S and a molecular weight of 3992.08 g/mol. Its IUPAC name is 1-[4-(1-acetylpyrrolidin-3-yl)oxyphenyl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one;5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxy-1-[3-[[methyl(2-oxopropyl)amino]methyl]phenyl]pentan-1-one;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[4-[4-(dimethylamino)-4-oxobutyl]piperazin-1-yl]methyl]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(1-methylsulfonylpyrrolidin-3-yl)oxybenzamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(oxan-4-ylmethyl)pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(oxan-4-ylmethyl)pyrimidine-4-carboxamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(1-propan-2-ylpyrrolidin-3-yl)oxybenzamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(2-pyridin-2-ylethyl)pyridine-4-carboxamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]oxybenzamide.
Molecular Properties
| Compound Name | 1-[4-(1-acetylpyrrolidin-3-yl)oxyphenyl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one;5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxy-1-[3-[[methyl(2-oxopropyl)amino]methyl]phenyl]pentan-1-one;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[4-[4-(dimethylamino)-4-oxobutyl]piperazin-1-yl]methyl]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(1-methylsulfonylpyrrolidin-3-yl)oxybenzamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(oxan-4-ylmethyl)pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(oxan-4-ylmethyl)pyrimidine-4-carboxamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(1-propan-2-ylpyrrolidin-3-yl)oxybenzamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(2-pyridin-2-ylethyl)pyridine-4-carboxamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]oxybenzamide |
|---|---|
| PubChem CID | 158502304 |
| Molecular Formula | C228H292F3N29O29S |
| Molecular Weight | 3992.08 g/mol |
| Exact Mass | 3989.19 |
| IUPAC Name | 1-[4-(1-acetylpyrrolidin-3-yl)oxyphenyl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one;5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxy-1-[3-[[methyl(2-oxopropyl)amino]methyl]phenyl]pentan-1-one;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[4-[4-(dimethylamino)-4-oxobutyl]piperazin-1-yl]methyl]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(1-methylsulfonylpyrrolidin-3-yl)oxybenzamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(oxan-4-ylmethyl)pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(oxan-4-ylmethyl)pyrimidine-4-carboxamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(1-propan-2-ylpyrrolidin-3-yl)oxybenzamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(2-pyridin-2-ylethyl)pyridine-4-carboxamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]oxybenzamide |
| SMILES | CC(=O)CN(C)Cc1cccc(C(=O)CCC(O)CN2CCc3ccccc3C2)c1.CC(=O)N1CCC(Oc2ccc(C(=O)CCC(O)CN3CCc4ccccc4C3)cc2)C1.CC(C)N1CCC(Oc2ccc(C(=O)NCC(O)CN3CCc4ccccc4C3)cc2)C1.CN(C)C(=O)CCCN1CCN(Cc2cccc(C(=O)NCC(O)CN3CCc4ccccc4C3)c2)CC1.CS(=O)(=O)N1CCC(Oc2ccc(C(=O)NCC(O)CN3CCc4ccccc4C3)cc2)C1.O=C(NCC(O)CN1CCc2ccccc2C1)c1ccc(OC2CCN(CC(F)(F)F)C2)cc1.O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1cc(CC2CCOCC2)ncn1.O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1ccnc(CC2CCOCC2)c1.O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1ccnc(CCc2ccccn2)c1 |
| InChI | InChI=1S/C30H43N5O3.C26H35N3O3.C26H32N2O4.C25H30F3N3O3.C25H28N4O2.C25H32N2O3.C24H31N3O5S.C24H31N3O3.C23H30N4O3/c1-32(2)29(37)11-6-13-33-15-17-34(18-16-33)21-24-7-5-10-26(19-24)30(38)31-20-28(36)23-35-14-12-25-8-3-4-9-27(25)22-35;1-19(2)29-14-12-25(18-29)32-24-9-7-21(8-10-24)26(31)27-15-23(30)17-28-13-11-20-5-3-4-6-22(20)16-28;1-19(29)28-15-13-25(18-28)32-24-9-6-21(7-10-24)26(31)11-8-23(30)17-27-14-12-20-4-2-3-5-22(20)16-27;26-25(27,28)17-31-12-10-23(16-31)34-22-7-5-19(6-8-22)24(33)29-13-21(32)15-30-11-9-18-3-1-2-4-20(18)14-30;30-24(18-29-14-11-19-5-1-2-6-21(19)17-29)16-28-25(31)20-10-13-27-23(15-20)9-8-22-7-3-4-12-26-22;1-19(28)15-26(2)16-20-6-5-9-22(14-20)25(30)11-10-24(29)18-27-13-12-21-7-3-4-8-23(21)17-27;1-33(30,31)27-13-11-23(17-27)32-22-8-6-19(7-9-22)24(29)25-14-21(28)16-26-12-10-18-4-2-3-5-20(18)15-26;28-23(17-27-10-6-19-3-1-2-4-21(19)16-27)15-26-24(29)20-5-9-25-22(14-20)13-18-7-11-30-12-8-18;28-21(15-27-8-5-18-3-1-2-4-19(18)14-27)13-24-23(29)22-12-20(25-16-26-22)11-17-6-9-30-10-7-17/h3-5,7-10,19,28,36H,6,11-18,20-23H2,1-2H3,(H,31,38);3-10,19,23,25,30H,11-18H2,1-2H3,(H,27,31);2-7,9-10,23,25,30H,8,11-18H2,1H3;1-8,21,23,32H,9-17H2,(H,29,33);1-7,10,12-13,15,24,30H,8-9,11,14,16-18H2,(H,28,31);3-9,14,24,29H,10-13,15-18H2,1-2H3;2-9,21,23,28H,10-17H2,1H3,(H,25,29);1-5,9,14,18,23,28H,6-8,10-13,15-17H2,(H,26,29);1-4,12,16-17,21,28H,5-11,13-15H2,(H,24,29)/t;;;;24-;;;23-;21-/m....0..00/s1 |
| InChIKey | HKARFRIVXGNTCC-NFDZAQCFSA-N |
| XLogP | 20.98 |
| TPSA | 680.17 Ų |
| H-Bond Donors | 16 |
| H-Bond Acceptors | 48 |
| Rotatable Bonds | 75 |
| Heavy Atoms | 290 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3992.08 |
| LogP ≤ 5 | 20.98 |
| H-Bond Donors ≤ 5 | 16 |
| H-Bond Acceptors ≤ 10 | 48 |
Frequently Asked Questions
What is the IUPAC name of 1-[4-(1-acetylpyrrolidin-3-yl)oxyphenyl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one;5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxy-1-[3-[[methyl(2-oxopropyl)amino]methyl]phenyl]pentan-1-one;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[4-[4-(dimethylamino)-4-oxobutyl]piperazin-1-yl]methyl]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(1-methylsulfonylpyrrolidin-3-yl)oxybenzamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(oxan-4-ylmethyl)pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(oxan-4-ylmethyl)pyrimidine-4-carboxamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(1-propan-2-ylpyrrolidin-3-yl)oxybenzamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(2-pyridin-2-ylethyl)pyridine-4-carboxamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]oxybenzamide?
The IUPAC name of 1-[4-(1-acetylpyrrolidin-3-yl)oxyphenyl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one;5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxy-1-[3-[[methyl(2-oxopropyl)amino]methyl]phenyl]pentan-1-one;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[4-[4-(dimethylamino)-4-oxobutyl]piperazin-1-yl]methyl]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(1-methylsulfonylpyrrolidin-3-yl)oxybenzamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(oxan-4-ylmethyl)pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(oxan-4-ylmethyl)pyrimidine-4-carboxamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(1-propan-2-ylpyrrolidin-3-yl)oxybenzamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(2-pyridin-2-ylethyl)pyridine-4-carboxamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]oxybenzamide (CID 158502304) is 1-[4-(1-acetylpyrrolidin-3-yl)oxyphenyl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one;5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxy-1-[3-[[methyl(2-oxopropyl)amino]methyl]phenyl]pentan-1-one;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[4-[4-(dimethylamino)-4-oxobutyl]piperazin-1-yl]methyl]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(1-methylsulfonylpyrrolidin-3-yl)oxybenzamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(oxan-4-ylmethyl)pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(oxan-4-ylmethyl)pyrimidine-4-carboxamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(1-propan-2-ylpyrrolidin-3-yl)oxybenzamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(2-pyridin-2-ylethyl)pyridine-4-carboxamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]oxybenzamide.
What is the SMILES notation for 1-[4-(1-acetylpyrrolidin-3-yl)oxyphenyl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one;5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxy-1-[3-[[methyl(2-oxopropyl)amino]methyl]phenyl]pentan-1-one;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[4-[4-(dimethylamino)-4-oxobutyl]piperazin-1-yl]methyl]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(1-methylsulfonylpyrrolidin-3-yl)oxybenzamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(oxan-4-ylmethyl)pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(oxan-4-ylmethyl)pyrimidine-4-carboxamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(1-propan-2-ylpyrrolidin-3-yl)oxybenzamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(2-pyridin-2-ylethyl)pyridine-4-carboxamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]oxybenzamide?
The canonical SMILES for 1-[4-(1-acetylpyrrolidin-3-yl)oxyphenyl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one;5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxy-1-[3-[[methyl(2-oxopropyl)amino]methyl]phenyl]pentan-1-one;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[4-[4-(dimethylamino)-4-oxobutyl]piperazin-1-yl]methyl]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(1-methylsulfonylpyrrolidin-3-yl)oxybenzamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(oxan-4-ylmethyl)pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(oxan-4-ylmethyl)pyrimidine-4-carboxamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(1-propan-2-ylpyrrolidin-3-yl)oxybenzamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(2-pyridin-2-ylethyl)pyridine-4-carboxamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]oxybenzamide is CC(=O)CN(C)Cc1cccc(C(=O)CCC(O)CN2CCc3ccccc3C2)c1.CC(=O)N1CCC(Oc2ccc(C(=O)CCC(O)CN3CCc4ccccc4C3)cc2)C1.CC(C)N1CCC(Oc2ccc(C(=O)NCC(O)CN3CCc4ccccc4C3)cc2)C1.CN(C)C(=O)CCCN1CCN(Cc2cccc(C(=O)NCC(O)CN3CCc4ccccc4C3)c2)CC1.CS(=O)(=O)N1CCC(Oc2ccc(C(=O)NCC(O)CN3CCc4ccccc4C3)cc2)C1.O=C(NCC(O)CN1CCc2ccccc2C1)c1ccc(OC2CCN(CC(F)(F)F)C2)cc1.O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1cc(CC2CCOCC2)ncn1.O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1ccnc(CC2CCOCC2)c1.O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1ccnc(CCc2ccccn2)c1.
What is the InChIKey of 1-[4-(1-acetylpyrrolidin-3-yl)oxyphenyl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one;5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxy-1-[3-[[methyl(2-oxopropyl)amino]methyl]phenyl]pentan-1-one;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[4-[4-(dimethylamino)-4-oxobutyl]piperazin-1-yl]methyl]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(1-methylsulfonylpyrrolidin-3-yl)oxybenzamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(oxan-4-ylmethyl)pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(oxan-4-ylmethyl)pyrimidine-4-carboxamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(1-propan-2-ylpyrrolidin-3-yl)oxybenzamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(2-pyridin-2-ylethyl)pyridine-4-carboxamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]oxybenzamide?
The InChIKey is HKARFRIVXGNTCC-NFDZAQCFSA-N. The full InChI is InChI=1S/C30H43N5O3.C26H35N3O3.C26H32N2O4.C25H30F3N3O3.C25H28N4O2.C25H32N2O3.C24H31N3O5S.C24H31N3O3.C23H30N4O3/c1-32(2)29(37)11-6-13-33-15-17-34(18-16-33)21-24-7-5-10-26(19-24)30(38)31-20-28(36)23-35-14-12-25-8-3-4-9-27(25)22-35;1-19(2)29-14-12-25(18-29)32-24-9-7-21(8-10-24)26(31)27-15-23(30)17-28-13-11-20-5-3-4-6-22(20)16-28;1-19(29)28-15-13-25(18-28)32-24-9-6-21(7-10-24)26(31)11-8-23(30)17-27-14-12-20-4-2-3-5-22(20)16-27;26-25(27,28)17-31-12-10-23(16-31)34-22-7-5-19(6-8-22)24(33)29-13-21(32)15-30-11-9-18-3-1-2-4-20(18)14-30;30-24(18-29-14-11-19-5-1-2-6-21(19)17-29)16-28-25(31)20-10-13-27-23(15-20)9-8-22-7-3-4-12-26-22;1-19(28)15-26(2)16-20-6-5-9-22(14-20)25(30)11-10-24(29)18-27-13-12-21-7-3-4-8-23(21)17-27;1-33(30,31)27-13-11-23(17-27)32-22-8-6-19(7-9-22)24(29)25-14-21(28)16-26-12-10-18-4-2-3-5-20(18)15-26;28-23(17-27-10-6-19-3-1-2-4-21(19)16-27)15-26-24(29)20-5-9-25-22(14-20)13-18-7-11-30-12-8-18;28-21(15-27-8-5-18-3-1-2-4-19(18)14-27)13-24-23(29)22-12-20(25-16-26-22)11-17-6-9-30-10-7-17/h3-5,7-10,19,28,36H,6,11-18,20-23H2,1-2H3,(H,31,38);3-10,19,23,25,30H,11-18H2,1-2H3,(H,27,31);2-7,9-10,23,25,30H,8,11-18H2,1H3;1-8,21,23,32H,9-17H2,(H,29,33);1-7,10,12-13,15,24,30H,8-9,11,14,16-18H2,(H,28,31);3-9,14,24,29H,10-13,15-18H2,1-2H3;2-9,21,23,28H,10-17H2,1H3,(H,25,29);1-5,9,14,18,23,28H,6-8,10-13,15-17H2,(H,26,29);1-4,12,16-17,21,28H,5-11,13-15H2,(H,24,29)/t;;;;24-;;;23-;21-/m....0..00/s1.
What are the key properties of 1-[4-(1-acetylpyrrolidin-3-yl)oxyphenyl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one;5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxy-1-[3-[[methyl(2-oxopropyl)amino]methyl]phenyl]pentan-1-one;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[4-[4-(dimethylamino)-4-oxobutyl]piperazin-1-yl]methyl]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(1-methylsulfonylpyrrolidin-3-yl)oxybenzamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(oxan-4-ylmethyl)pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(oxan-4-ylmethyl)pyrimidine-4-carboxamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(1-propan-2-ylpyrrolidin-3-yl)oxybenzamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(2-pyridin-2-ylethyl)pyridine-4-carboxamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]oxybenzamide?
1-[4-(1-acetylpyrrolidin-3-yl)oxyphenyl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one;5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxy-1-[3-[[methyl(2-oxopropyl)amino]methyl]phenyl]pentan-1-one;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[4-[4-(dimethylamino)-4-oxobutyl]piperazin-1-yl]methyl]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(1-methylsulfonylpyrrolidin-3-yl)oxybenzamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(oxan-4-ylmethyl)pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(oxan-4-ylmethyl)pyrimidine-4-carboxamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(1-propan-2-ylpyrrolidin-3-yl)oxybenzamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(2-pyridin-2-ylethyl)pyridine-4-carboxamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]oxybenzamide has a molecular weight of 3992.08 g/mol, XLogP of 20.98, 75 rotatable bonds, 16 hydrogen bond donors, and 48 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1-acetylpyrrolidin-3-yl)oxyphenyl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one;5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxy-1-[3-[[methyl(2-oxopropyl)amino]methyl]phenyl]pentan-1-one;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[4-[4-(dimethylamino)-4-oxobutyl]piperazin-1-yl]methyl]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(1-methylsulfonylpyrrolidin-3-yl)oxybenzamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(oxan-4-ylmethyl)pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(oxan-4-ylmethyl)pyrimidine-4-carboxamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(1-propan-2-ylpyrrolidin-3-yl)oxybenzamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(2-pyridin-2-ylethyl)pyridine-4-carboxamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]oxybenzamide is sourced from PubChem (CID 158502304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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- PubChem CID 158502304 — identifiers, structure, computed properties (public domain)
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