2-[3-[acetyl(methyl)amino]propyl]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridine-4-carboxamide;(4S)-1-[2-(2-aminoethylamino)-4-pyridinyl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one;6-bromo-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1H-benzimidazole-2-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]oxybenzamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-[1-(2-hydroxyethyl)piperidin-4-yl]oxybenzamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-hydroxynaphthalene-2-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[methyl(oxan-4-yl)amino]pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(oxan-4-yloxy)pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]quinoline-3-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[3-(2,2,2-trifluoroethylamino)propyl]pyridine-4-carboxamide

C235H292BrF3N34O29 — CID 159465343

IUPAC2-[3-[acetyl(methyl)amino]propyl]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridine-4-carboxamide;(4S)-1-[2-(2-aminoethylamino)-4-pyridinyl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one;6-bromo-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1H-benzimidazole-2-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]oxybenzamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-[1-(2-hydroxyethyl)piperidin-4-yl]oxybenzamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-hydroxynaphthalene-2-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[methyl(oxan-4-yl)amino]pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(oxan-4-yloxy)pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]quinoline-3-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[3-(2,2,2-trifluoroethylamino)propyl]pyridine-4-carboxamide
SMILESCC(=O)N(C)CCCc1cc(C(=O)NC[C@H](O)CN2CCc3ccccc3C2)ccn1.CC(C)(C)C(=O)N1CCC(Oc2ccc(C(=O)NC[C@H](O)CN3CCc4ccccc4C3)cc2)CC1.CN(c1cc(C(=O)NC[C@H](O)CN2CCc3ccccc3C2)ccn1)C1CCOCC1.NCCNc1cc(C(=O)CC[C@H](O)CN2CCc3ccccc3C2)ccn1.O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1ccc(OC2CCN(CCO)CC2)cc1.O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1ccc2cc(O)ccc2c1.O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1ccnc(CCCNCC(F)(F)F)c1.O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1ccnc(OC2CCOCC2)c1.O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1cnc2ccccc2c1.O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1nc2ccc(Br)cc2[nH]1
InChIInChI=1S/C29H39N3O4.C26H35N3O4.2C24H32N4O3.C23H29F3N4O2.C23H29N3O4.C23H24N2O3.C22H23N3O2.C21H28N4O2.C20H21BrN4O2/c1-29(2,3)28(35)32-16-13-26(14-17-32)36-25-10-8-22(9-11-25)27(34)30-18-24(33)20-31-15-12-21-6-4-5-7-23(21)19-31;30-16-15-28-13-10-25(11-14-28)33-24-7-5-21(6-8-24)26(32)27-17-23(31)19-29-12-9-20-3-1-2-4-22(20)18-29;1-27(21-8-12-31-13-9-21)23-14-19(6-10-25-23)24(30)26-15-22(29)17-28-11-7-18-4-2-3-5-20(18)16-28;1-18(29)27(2)12-5-8-22-14-20(9-11-25-22)24(31)26-15-23(30)17-28-13-10-19-6-3-4-7-21(19)16-28;24-23(25,26)16-27-9-3-6-20-12-18(7-10-28-20)22(32)29-13-21(31)15-30-11-8-17-4-1-2-5-19(17)14-30;27-20(16-26-10-6-17-3-1-2-4-19(17)15-26)14-25-23(28)18-5-9-24-22(13-18)30-21-7-11-29-12-8-21;26-21-8-7-17-11-19(6-5-18(17)12-21)23(28)24-13-22(27)15-25-10-9-16-3-1-2-4-20(16)14-25;26-20(15-25-10-9-16-5-1-2-7-18(16)14-25)13-24-22(27)19-11-17-6-3-4-8-21(17)23-12-19;22-9-11-24-21-13-17(7-10-23-21)20(27)6-5-19(26)15-25-12-8-16-3-1-2-4-18(16)14-25;21-15-5-6-17-18(9-15)24-19(23-17)20(27)22-10-16(26)12-25-8-7-13-3-1-2-4-14(13)11-25/h4-11,24,26,33H,12-20H2,1-3H3,(H,30,34);1-8,23,25,30-31H,9-19H2,(H,27,32);2-6,10,14,21-22,29H,7-9,11-13,15-17H2,1H3,(H,26,30);3-4,6-7,9,11,14,23,30H,5,8,10,12-13,15-17H2,1-2H3,(H,26,31);1-2,4-5,7,10,12,21,27,31H,3,6,8-9,11,13-16H2,(H,29,32);1-5,9,13,20-21,27H,6-8,10-12,14-16H2,(H,25,28);1-8,11-12,22,26-27H,9-10,13-15H2,(H,24,28);1-8,11-12,20,26H,9-10,13-15H2,(H,24,27);1-4,7,10,13,19,26H,5-6,8-9,11-12,14-15,22H2,(H,23,24);1-6,9,16,26H,7-8,10-12H2,(H,22,27)(H,23,24)/t24-;23-;22-;23-;21-;20-;22-;20-;19-;16-/m0000000000/s1
InChIKeyLVCLLKPLMSZHCA-CMOAAKMWSA-N
MW4194.03 g/mol
LogP21.90
Rot. Bonds73

About 2-[3-[acetyl(methyl)amino]propyl]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridine-4-carboxamide;(4S)-1-[2-(2-aminoethylamino)-4-pyridinyl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one;6-bromo-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1H-benzimidazole-2-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]oxybenzamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-[1-(2-hydroxyethyl)piperidin-4-yl]oxybenzamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-hydroxynaphthalene-2-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[methyl(oxan-4-yl)amino]pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(oxan-4-yloxy)pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]quinoline-3-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[3-(2,2,2-trifluoroethylamino)propyl]pyridine-4-carboxamide

2-[3-[acetyl(methyl)amino]propyl]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridine-4-carboxamide;(4S)-1-[2-(2-aminoethylamino)-4-pyridinyl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one;6-bromo-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1H-benzimidazole-2-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]oxybenzamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-[1-(2-hydroxyethyl)piperidin-4-yl]oxybenzamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-hydroxynaphthalene-2-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[methyl(oxan-4-yl)amino]pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(oxan-4-yloxy)pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]quinoline-3-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[3-(2,2,2-trifluoroethylamino)propyl]pyridine-4-carboxamide (PubChem CID 159465343) has the molecular formula C235H292BrF3N34O29 and a molecular weight of 4194.03 g/mol. Its IUPAC name is 2-[3-[acetyl(methyl)amino]propyl]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridine-4-carboxamide;(4S)-1-[2-(2-aminoethylamino)-4-pyridinyl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one;6-bromo-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1H-benzimidazole-2-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]oxybenzamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-[1-(2-hydroxyethyl)piperidin-4-yl]oxybenzamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-hydroxynaphthalene-2-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[methyl(oxan-4-yl)amino]pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(oxan-4-yloxy)pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]quinoline-3-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[3-(2,2,2-trifluoroethylamino)propyl]pyridine-4-carboxamide.

Molecular Properties

Compound Name2-[3-[acetyl(methyl)amino]propyl]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridine-4-carboxamide;(4S)-1-[2-(2-aminoethylamino)-4-pyridinyl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one;6-bromo-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1H-benzimidazole-2-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]oxybenzamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-[1-(2-hydroxyethyl)piperidin-4-yl]oxybenzamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-hydroxynaphthalene-2-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[methyl(oxan-4-yl)amino]pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(oxan-4-yloxy)pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]quinoline-3-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[3-(2,2,2-trifluoroethylamino)propyl]pyridine-4-carboxamide
PubChem CID159465343
Molecular FormulaC235H292BrF3N34O29
Molecular Weight4194.03 g/mol
Exact Mass4190.16
IUPAC Name2-[3-[acetyl(methyl)amino]propyl]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridine-4-carboxamide;(4S)-1-[2-(2-aminoethylamino)-4-pyridinyl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one;6-bromo-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1H-benzimidazole-2-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]oxybenzamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-[1-(2-hydroxyethyl)piperidin-4-yl]oxybenzamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-hydroxynaphthalene-2-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[methyl(oxan-4-yl)amino]pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(oxan-4-yloxy)pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]quinoline-3-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[3-(2,2,2-trifluoroethylamino)propyl]pyridine-4-carboxamide
SMILESCC(=O)N(C)CCCc1cc(C(=O)NC[C@H](O)CN2CCc3ccccc3C2)ccn1.CC(C)(C)C(=O)N1CCC(Oc2ccc(C(=O)NC[C@H](O)CN3CCc4ccccc4C3)cc2)CC1.CN(c1cc(C(=O)NC[C@H](O)CN2CCc3ccccc3C2)ccn1)C1CCOCC1.NCCNc1cc(C(=O)CC[C@H](O)CN2CCc3ccccc3C2)ccn1.O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1ccc(OC2CCN(CCO)CC2)cc1.O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1ccc2cc(O)ccc2c1.O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1ccnc(CCCNCC(F)(F)F)c1.O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1ccnc(OC2CCOCC2)c1.O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1cnc2ccccc2c1.O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1nc2ccc(Br)cc2[nH]1
InChIInChI=1S/C29H39N3O4.C26H35N3O4.2C24H32N4O3.C23H29F3N4O2.C23H29N3O4.C23H24N2O3.C22H23N3O2.C21H28N4O2.C20H21BrN4O2/c1-29(2,3)28(35)32-16-13-26(14-17-32)36-25-10-8-22(9-11-25)27(34)30-18-24(33)20-31-15-12-21-6-4-5-7-23(21)19-31;30-16-15-28-13-10-25(11-14-28)33-24-7-5-21(6-8-24)26(32)27-17-23(31)19-29-12-9-20-3-1-2-4-22(20)18-29;1-27(21-8-12-31-13-9-21)23-14-19(6-10-25-23)24(30)26-15-22(29)17-28-11-7-18-4-2-3-5-20(18)16-28;1-18(29)27(2)12-5-8-22-14-20(9-11-25-22)24(31)26-15-23(30)17-28-13-10-19-6-3-4-7-21(19)16-28;24-23(25,26)16-27-9-3-6-20-12-18(7-10-28-20)22(32)29-13-21(31)15-30-11-8-17-4-1-2-5-19(17)14-30;27-20(16-26-10-6-17-3-1-2-4-19(17)15-26)14-25-23(28)18-5-9-24-22(13-18)30-21-7-11-29-12-8-21;26-21-8-7-17-11-19(6-5-18(17)12-21)23(28)24-13-22(27)15-25-10-9-16-3-1-2-4-20(16)14-25;26-20(15-25-10-9-16-5-1-2-7-18(16)14-25)13-24-22(27)19-11-17-6-3-4-8-21(17)23-12-19;22-9-11-24-21-13-17(7-10-23-21)20(27)6-5-19(26)15-25-12-8-16-3-1-2-4-18(16)14-25;21-15-5-6-17-18(9-15)24-19(23-17)20(27)22-10-16(26)12-25-8-7-13-3-1-2-4-14(13)11-25/h4-11,24,26,33H,12-20H2,1-3H3,(H,30,34);1-8,23,25,30-31H,9-19H2,(H,27,32);2-6,10,14,21-22,29H,7-9,11-13,15-17H2,1H3,(H,26,30);3-4,6-7,9,11,14,23,30H,5,8,10,12-13,15-17H2,1-2H3,(H,26,31);1-2,4-5,7,10,12,21,27,31H,3,6,8-9,11,13-16H2,(H,29,32);1-5,9,13,20-21,27H,6-8,10-12,14-16H2,(H,25,28);1-8,11-12,22,26-27H,9-10,13-15H2,(H,24,28);1-8,11-12,20,26H,9-10,13-15H2,(H,24,27);1-4,7,10,13,19,26H,5-6,8-9,11-12,14-15,22H2,(H,23,24);1-6,9,16,26H,7-8,10-12H2,(H,22,27)(H,23,24)/t24-;23-;22-;23-;21-;20-;22-;20-;19-;16-/m0000000000/s1
InChIKeyLVCLLKPLMSZHCA-CMOAAKMWSA-N
XLogP21.90
TPSA803.48 Ų
H-Bond Donors25
H-Bond Acceptors51
Rotatable Bonds73
Heavy Atoms302
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004194.03
LogP ≤ 521.90
H-Bond Donors ≤ 525
H-Bond Acceptors ≤ 1051

Analyze 2-[3-[acetyl(methyl)amino]propyl]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridine-4-carboxamide;(4S)-1-[2-(2-aminoethylamino)-4-pyridinyl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one;6-bromo-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1H-benzimidazole-2-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]oxybenzamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-[1-(2-hydroxyethyl)piperidin-4-yl]oxybenzamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-hydroxynaphthalene-2-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[methyl(oxan-4-yl)amino]pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(oxan-4-yloxy)pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]quinoline-3-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[3-(2,2,2-trifluoroethylamino)propyl]pyridine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[acetyl(methyl)amino]propyl]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridine-4-carboxamide;(4S)-1-[2-(2-aminoethylamino)-4-pyridinyl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one;6-bromo-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1H-benzimidazole-2-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]oxybenzamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-[1-(2-hydroxyethyl)piperidin-4-yl]oxybenzamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-hydroxynaphthalene-2-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[methyl(oxan-4-yl)amino]pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(oxan-4-yloxy)pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]quinoline-3-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[3-(2,2,2-trifluoroethylamino)propyl]pyridine-4-carboxamide?
The IUPAC name of 2-[3-[acetyl(methyl)amino]propyl]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridine-4-carboxamide;(4S)-1-[2-(2-aminoethylamino)-4-pyridinyl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one;6-bromo-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1H-benzimidazole-2-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]oxybenzamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-[1-(2-hydroxyethyl)piperidin-4-yl]oxybenzamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-hydroxynaphthalene-2-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[methyl(oxan-4-yl)amino]pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(oxan-4-yloxy)pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]quinoline-3-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[3-(2,2,2-trifluoroethylamino)propyl]pyridine-4-carboxamide (CID 159465343) is 2-[3-[acetyl(methyl)amino]propyl]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridine-4-carboxamide;(4S)-1-[2-(2-aminoethylamino)-4-pyridinyl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one;6-bromo-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1H-benzimidazole-2-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]oxybenzamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-[1-(2-hydroxyethyl)piperidin-4-yl]oxybenzamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-hydroxynaphthalene-2-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[methyl(oxan-4-yl)amino]pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(oxan-4-yloxy)pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]quinoline-3-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[3-(2,2,2-trifluoroethylamino)propyl]pyridine-4-carboxamide.
What is the SMILES notation for 2-[3-[acetyl(methyl)amino]propyl]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridine-4-carboxamide;(4S)-1-[2-(2-aminoethylamino)-4-pyridinyl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one;6-bromo-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1H-benzimidazole-2-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]oxybenzamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-[1-(2-hydroxyethyl)piperidin-4-yl]oxybenzamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-hydroxynaphthalene-2-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[methyl(oxan-4-yl)amino]pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(oxan-4-yloxy)pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]quinoline-3-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[3-(2,2,2-trifluoroethylamino)propyl]pyridine-4-carboxamide?
The canonical SMILES for 2-[3-[acetyl(methyl)amino]propyl]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridine-4-carboxamide;(4S)-1-[2-(2-aminoethylamino)-4-pyridinyl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one;6-bromo-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1H-benzimidazole-2-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]oxybenzamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-[1-(2-hydroxyethyl)piperidin-4-yl]oxybenzamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-hydroxynaphthalene-2-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[methyl(oxan-4-yl)amino]pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(oxan-4-yloxy)pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]quinoline-3-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[3-(2,2,2-trifluoroethylamino)propyl]pyridine-4-carboxamide is CC(=O)N(C)CCCc1cc(C(=O)NC[C@H](O)CN2CCc3ccccc3C2)ccn1.CC(C)(C)C(=O)N1CCC(Oc2ccc(C(=O)NC[C@H](O)CN3CCc4ccccc4C3)cc2)CC1.CN(c1cc(C(=O)NC[C@H](O)CN2CCc3ccccc3C2)ccn1)C1CCOCC1.NCCNc1cc(C(=O)CC[C@H](O)CN2CCc3ccccc3C2)ccn1.O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1ccc(OC2CCN(CCO)CC2)cc1.O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1ccc2cc(O)ccc2c1.O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1ccnc(CCCNCC(F)(F)F)c1.O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1ccnc(OC2CCOCC2)c1.O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1cnc2ccccc2c1.O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1nc2ccc(Br)cc2[nH]1.
What is the InChIKey of 2-[3-[acetyl(methyl)amino]propyl]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridine-4-carboxamide;(4S)-1-[2-(2-aminoethylamino)-4-pyridinyl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one;6-bromo-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1H-benzimidazole-2-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]oxybenzamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-[1-(2-hydroxyethyl)piperidin-4-yl]oxybenzamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-hydroxynaphthalene-2-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[methyl(oxan-4-yl)amino]pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(oxan-4-yloxy)pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]quinoline-3-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[3-(2,2,2-trifluoroethylamino)propyl]pyridine-4-carboxamide?
The InChIKey is LVCLLKPLMSZHCA-CMOAAKMWSA-N. The full InChI is InChI=1S/C29H39N3O4.C26H35N3O4.2C24H32N4O3.C23H29F3N4O2.C23H29N3O4.C23H24N2O3.C22H23N3O2.C21H28N4O2.C20H21BrN4O2/c1-29(2,3)28(35)32-16-13-26(14-17-32)36-25-10-8-22(9-11-25)27(34)30-18-24(33)20-31-15-12-21-6-4-5-7-23(21)19-31;30-16-15-28-13-10-25(11-14-28)33-24-7-5-21(6-8-24)26(32)27-17-23(31)19-29-12-9-20-3-1-2-4-22(20)18-29;1-27(21-8-12-31-13-9-21)23-14-19(6-10-25-23)24(30)26-15-22(29)17-28-11-7-18-4-2-3-5-20(18)16-28;1-18(29)27(2)12-5-8-22-14-20(9-11-25-22)24(31)26-15-23(30)17-28-13-10-19-6-3-4-7-21(19)16-28;24-23(25,26)16-27-9-3-6-20-12-18(7-10-28-20)22(32)29-13-21(31)15-30-11-8-17-4-1-2-5-19(17)14-30;27-20(16-26-10-6-17-3-1-2-4-19(17)15-26)14-25-23(28)18-5-9-24-22(13-18)30-21-7-11-29-12-8-21;26-21-8-7-17-11-19(6-5-18(17)12-21)23(28)24-13-22(27)15-25-10-9-16-3-1-2-4-20(16)14-25;26-20(15-25-10-9-16-5-1-2-7-18(16)14-25)13-24-22(27)19-11-17-6-3-4-8-21(17)23-12-19;22-9-11-24-21-13-17(7-10-23-21)20(27)6-5-19(26)15-25-12-8-16-3-1-2-4-18(16)14-25;21-15-5-6-17-18(9-15)24-19(23-17)20(27)22-10-16(26)12-25-8-7-13-3-1-2-4-14(13)11-25/h4-11,24,26,33H,12-20H2,1-3H3,(H,30,34);1-8,23,25,30-31H,9-19H2,(H,27,32);2-6,10,14,21-22,29H,7-9,11-13,15-17H2,1H3,(H,26,30);3-4,6-7,9,11,14,23,30H,5,8,10,12-13,15-17H2,1-2H3,(H,26,31);1-2,4-5,7,10,12,21,27,31H,3,6,8-9,11,13-16H2,(H,29,32);1-5,9,13,20-21,27H,6-8,10-12,14-16H2,(H,25,28);1-8,11-12,22,26-27H,9-10,13-15H2,(H,24,28);1-8,11-12,20,26H,9-10,13-15H2,(H,24,27);1-4,7,10,13,19,26H,5-6,8-9,11-12,14-15,22H2,(H,23,24);1-6,9,16,26H,7-8,10-12H2,(H,22,27)(H,23,24)/t24-;23-;22-;23-;21-;20-;22-;20-;19-;16-/m0000000000/s1.
What are the key properties of 2-[3-[acetyl(methyl)amino]propyl]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridine-4-carboxamide;(4S)-1-[2-(2-aminoethylamino)-4-pyridinyl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one;6-bromo-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1H-benzimidazole-2-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]oxybenzamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-[1-(2-hydroxyethyl)piperidin-4-yl]oxybenzamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-hydroxynaphthalene-2-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[methyl(oxan-4-yl)amino]pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(oxan-4-yloxy)pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]quinoline-3-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[3-(2,2,2-trifluoroethylamino)propyl]pyridine-4-carboxamide?
2-[3-[acetyl(methyl)amino]propyl]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridine-4-carboxamide;(4S)-1-[2-(2-aminoethylamino)-4-pyridinyl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one;6-bromo-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1H-benzimidazole-2-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]oxybenzamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-[1-(2-hydroxyethyl)piperidin-4-yl]oxybenzamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-hydroxynaphthalene-2-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[methyl(oxan-4-yl)amino]pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(oxan-4-yloxy)pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]quinoline-3-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[3-(2,2,2-trifluoroethylamino)propyl]pyridine-4-carboxamide has a molecular weight of 4194.03 g/mol, XLogP of 21.90, 73 rotatable bonds, 25 hydrogen bond donors, and 51 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[acetyl(methyl)amino]propyl]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridine-4-carboxamide;(4S)-1-[2-(2-aminoethylamino)-4-pyridinyl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one;6-bromo-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1H-benzimidazole-2-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]oxybenzamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-[1-(2-hydroxyethyl)piperidin-4-yl]oxybenzamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-hydroxynaphthalene-2-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[methyl(oxan-4-yl)amino]pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(oxan-4-yloxy)pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]quinoline-3-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[3-(2,2,2-trifluoroethylamino)propyl]pyridine-4-carboxamide is sourced from PubChem (CID 159465343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).