N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]benzamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-N-methyl-3-(oxan-4-ylmethyl)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(1-methylsulfonylpiperidin-4-yl)oxybenzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-phenyl-1H-pyrazole-4-carboxamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(1,2,4-triazol-1-yl)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxybenzamide

C146H182F3N21O18S — CID 159516215

About N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]benzamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-N-methyl-3-(oxan-4-ylmethyl)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(1-methylsulfonylpiperidin-4-yl)oxybenzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-phenyl-1H-pyrazole-4-carboxamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(1,2,4-triazol-1-yl)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxybenzamide

N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]benzamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-N-methyl-3-(oxan-4-ylmethyl)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(1-methylsulfonylpiperidin-4-yl)oxybenzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-phenyl-1H-pyrazole-4-carboxamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(1,2,4-triazol-1-yl)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxybenzamide (PubChem CID 159516215) has the molecular formula C146H182F3N21O18S and a molecular weight of 2608.25 g/mol. Its IUPAC name is N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]benzamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-N-methyl-3-(oxan-4-ylmethyl)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(1-methylsulfonylpiperidin-4-yl)oxybenzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-phenyl-1H-pyrazole-4-carboxamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(1,2,4-triazol-1-yl)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxybenzamide.

Molecular Properties

• Compound Name: N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]benzamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-N-methyl-3-(oxan-4-ylmethyl)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(1-methylsulfonylpiperidin-4-yl)oxybenzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-phenyl-1H-pyrazole-4-carboxamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(1,2,4-triazol-1-yl)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxybenzamide
• PubChem CID: 159516215
• Molecular Formula: C146H182F3N21O18S
• Molecular Weight: 2608.25 g/mol
• Exact Mass: 2606.36
• IUPAC Name: N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]benzamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-N-methyl-3-(oxan-4-ylmethyl)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(1-methylsulfonylpiperidin-4-yl)oxybenzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-phenyl-1H-pyrazole-4-carboxamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(1,2,4-triazol-1-yl)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxybenzamide
• SMILES: CN(C[C@H](O)CN1CCc2ccccc2C1)C(=O)c1cccc(CC2CCOCC2)c1.CS(=O)(=O)N1CCC(Oc2ccc(C(=O)NCC(O)CN3CCc4ccccc4C3)cc2)CC1.O=C(NCC(O)CN1CCc2ccccc2C1)c1ccc(-n2cncn2)cc1.O=C(NCC(O)CN1CCc2ccccc2C1)c1ccc(OC2CCN(CC(F)(F)F)CC2)cc1.O=C(NCC(O)CN1CCc2ccccc2C1)c1cccc(CN2CCN(CCO)CC2)c1.O=C(NCC(O)CN1CCc2ccccc2C1)c1cn[nH]c1-c1ccccc1
• InChI: InChI=1S/C26H32F3N3O3.C26H36N4O3.C26H34N2O3.C25H33N3O5S.C22H24N4O2.C21H23N5O2/c27-26(28,29)18-31-13-10-24(11-14-31)35-23-7-5-20(6-8-23)25(34)30-15-22(33)17-32-12-9-19-3-1-2-4-21(19)16-32;31-15-14-28-10-12-29(13-11-28)18-21-4-3-7-23(16-21)26(33)27-17-25(32)20-30-9-8-22-5-1-2-6-24(22)19-30;1-27(18-25(29)19-28-12-9-22-6-2-3-7-24(22)17-28)26(30)23-8-4-5-21(16-23)15-20-10-13-31-14-11-20;1-34(31,32)28-14-11-24(12-15-28)33-23-8-6-20(7-9-23)25(30)26-16-22(29)18-27-13-10-19-4-2-3-5-21(19)17-27;27-19(15-26-11-10-16-6-4-5-9-18(16)14-26)12-23-22(28)20-13-24-25-21(20)17-7-2-1-3-8-17;27-20(13-25-10-9-16-3-1-2-4-18(16)12-25)11-23-21(28)17-5-7-19(8-6-17)26-15-22-14-24-26/h1-8,22,24,33H,9-18H2,(H,30,34);1-7,16,25,31-32H,8-15,17-20H2,(H,27,33);2-8,16,20,25,29H,9-15,17-19H2,1H3;2-9,22,24,29H,10-18H2,1H3,(H,26,30);1-9,13,19,27H,10-12,14-15H2,(H,23,28)(H,24,25);1-8,14-15,20,27H,9-13H2,(H,23,28)/t;;25-;;;/m..0.../s1
• InChIKey: MBFONKHWSYFMSF-MZOPTKEESA-N
• XLogP: 12.61
• TPSA: 461.04 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 31
• Rotatable Bonds: 44
• Heavy Atoms: 189
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2608.25
LogP ≤ 5	12.61
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	31

Frequently Asked Questions

What is the IUPAC name of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]benzamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-N-methyl-3-(oxan-4-ylmethyl)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(1-methylsulfonylpiperidin-4-yl)oxybenzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-phenyl-1H-pyrazole-4-carboxamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(1,2,4-triazol-1-yl)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxybenzamide?

The IUPAC name of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]benzamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-N-methyl-3-(oxan-4-ylmethyl)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(1-methylsulfonylpiperidin-4-yl)oxybenzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-phenyl-1H-pyrazole-4-carboxamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(1,2,4-triazol-1-yl)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxybenzamide (CID 159516215) is N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]benzamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-N-methyl-3-(oxan-4-ylmethyl)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(1-methylsulfonylpiperidin-4-yl)oxybenzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-phenyl-1H-pyrazole-4-carboxamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(1,2,4-triazol-1-yl)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxybenzamide.

What is the SMILES notation for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]benzamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-N-methyl-3-(oxan-4-ylmethyl)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(1-methylsulfonylpiperidin-4-yl)oxybenzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-phenyl-1H-pyrazole-4-carboxamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(1,2,4-triazol-1-yl)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxybenzamide?

The canonical SMILES for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]benzamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-N-methyl-3-(oxan-4-ylmethyl)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(1-methylsulfonylpiperidin-4-yl)oxybenzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-phenyl-1H-pyrazole-4-carboxamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(1,2,4-triazol-1-yl)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxybenzamide is CN(C[C@H](O)CN1CCc2ccccc2C1)C(=O)c1cccc(CC2CCOCC2)c1.CS(=O)(=O)N1CCC(Oc2ccc(C(=O)NCC(O)CN3CCc4ccccc4C3)cc2)CC1.O=C(NCC(O)CN1CCc2ccccc2C1)c1ccc(-n2cncn2)cc1.O=C(NCC(O)CN1CCc2ccccc2C1)c1ccc(OC2CCN(CC(F)(F)F)CC2)cc1.O=C(NCC(O)CN1CCc2ccccc2C1)c1cccc(CN2CCN(CCO)CC2)c1.O=C(NCC(O)CN1CCc2ccccc2C1)c1cn[nH]c1-c1ccccc1.

What is the InChIKey of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]benzamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-N-methyl-3-(oxan-4-ylmethyl)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(1-methylsulfonylpiperidin-4-yl)oxybenzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-phenyl-1H-pyrazole-4-carboxamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(1,2,4-triazol-1-yl)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxybenzamide?

The InChIKey is MBFONKHWSYFMSF-MZOPTKEESA-N. The full InChI is InChI=1S/C26H32F3N3O3.C26H36N4O3.C26H34N2O3.C25H33N3O5S.C22H24N4O2.C21H23N5O2/c27-26(28,29)18-31-13-10-24(11-14-31)35-23-7-5-20(6-8-23)25(34)30-15-22(33)17-32-12-9-19-3-1-2-4-21(19)16-32;31-15-14-28-10-12-29(13-11-28)18-21-4-3-7-23(16-21)26(33)27-17-25(32)20-30-9-8-22-5-1-2-6-24(22)19-30;1-27(18-25(29)19-28-12-9-22-6-2-3-7-24(22)17-28)26(30)23-8-4-5-21(16-23)15-20-10-13-31-14-11-20;1-34(31,32)28-14-11-24(12-15-28)33-23-8-6-20(7-9-23)25(30)26-16-22(29)18-27-13-10-19-4-2-3-5-21(19)17-27;27-19(15-26-11-10-16-6-4-5-9-18(16)14-26)12-23-22(28)20-13-24-25-21(20)17-7-2-1-3-8-17;27-20(13-25-10-9-16-3-1-2-4-18(16)12-25)11-23-21(28)17-5-7-19(8-6-17)26-15-22-14-24-26/h1-8,22,24,33H,9-18H2,(H,30,34);1-7,16,25,31-32H,8-15,17-20H2,(H,27,33);2-8,16,20,25,29H,9-15,17-19H2,1H3;2-9,22,24,29H,10-18H2,1H3,(H,26,30);1-9,13,19,27H,10-12,14-15H2,(H,23,28)(H,24,25);1-8,14-15,20,27H,9-13H2,(H,23,28)/t;;25-;;;/m..0.../s1.

What are the key properties of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]benzamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-N-methyl-3-(oxan-4-ylmethyl)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(1-methylsulfonylpiperidin-4-yl)oxybenzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-phenyl-1H-pyrazole-4-carboxamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(1,2,4-triazol-1-yl)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxybenzamide?

N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]benzamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-N-methyl-3-(oxan-4-ylmethyl)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(1-methylsulfonylpiperidin-4-yl)oxybenzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-phenyl-1H-pyrazole-4-carboxamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(1,2,4-triazol-1-yl)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxybenzamide has a molecular weight of 2608.25 g/mol, XLogP of 12.61, 44 rotatable bonds, 13 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]benzamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-N-methyl-3-(oxan-4-ylmethyl)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(1-methylsulfonylpiperidin-4-yl)oxybenzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-phenyl-1H-pyrazole-4-carboxamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(1,2,4-triazol-1-yl)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxybenzamide is sourced from PubChem (CID 159516215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).