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;(4S)-1-[2-(butylamino)-4-pyridinyl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-hydroxynaphthalene-2-carboxamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-N-methyl-6-[methyl(oxan-4-yl)amino]pyrimidine-4-carboxamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-methyl-5-(oxan-4-ylamino)pyrazole-3-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

C202H252BrF3N34O22 — CID 160786630

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;(4S)-1-[2-(butylamino)-4-pyridinyl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-hydroxynaphthalene-2-carboxamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-N-methyl-6-[methyl(oxan-4-yl)amino]pyrimidine-4-carboxamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-methyl-5-(oxan-4-ylamino)pyrazole-3-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.CCCCNc1cc(C(=O)CC[C@H](O)CN2CCc3ccccc3C2)ccn1.CN(C[C@H](O)CN1CCc2ccccc2C1)C(=O)c1cc(N(C)C2CCOCC2)ncn1.Cn1nc(C(=O)NCC(O)CN2CCc3ccccc3C2)cc1NC1CCOCC1.NCCNc1cc(C(=O)CC[C@H](O)CN2CCc3ccccc3C2)ccn1.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)c1cnc2ccccc2c1.O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1nc2ccc(Br)cc2[nH]1
InChIInChI=1S/C24H33N5O3.C24H32N4O3.C23H29F3N4O2.C23H31N3O2.C23H24N2O3.C22H31N5O3.C22H23N3O2.C21H28N4O2.C20H21BrN4O2/c1-27(15-21(30)16-29-10-7-18-5-3-4-6-19(18)14-29)24(31)22-13-23(26-17-25-22)28(2)20-8-11-32-12-9-20;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;1-2-3-12-24-23-15-19(10-13-25-23)22(28)9-8-21(27)17-26-14-11-18-6-4-5-7-20(18)16-26;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;1-26-21(24-18-7-10-30-11-8-18)12-20(25-26)22(29)23-13-19(28)15-27-9-6-16-4-2-3-5-17(16)14-27;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/h3-6,13,17,20-21,30H,7-12,14-16H2,1-2H3;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);4-7,10,13,15,21,27H,2-3,8-9,11-12,14,16-17H2,1H3,(H,24,25);1-8,11-12,22,26-27H,9-10,13-15H2,(H,24,28);2-5,12,18-19,24,28H,6-11,13-15H2,1H3,(H,23,29);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)/t21-;23-;2*21-;22-;;20-;19-;16-/m00000.000/s1
InChIKeySBHHOYQXDARSEO-YSBTVGRJSA-N
MW3645.35 g/mol
LogP19.76
Rot. Bonds67

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;(4S)-1-[2-(butylamino)-4-pyridinyl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-hydroxynaphthalene-2-carboxamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-N-methyl-6-[methyl(oxan-4-yl)amino]pyrimidine-4-carboxamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-methyl-5-(oxan-4-ylamino)pyrazole-3-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;(4S)-1-[2-(butylamino)-4-pyridinyl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-hydroxynaphthalene-2-carboxamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-N-methyl-6-[methyl(oxan-4-yl)amino]pyrimidine-4-carboxamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-methyl-5-(oxan-4-ylamino)pyrazole-3-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 160786630) has the molecular formula C202H252BrF3N34O22 and a molecular weight of 3645.35 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;(4S)-1-[2-(butylamino)-4-pyridinyl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-hydroxynaphthalene-2-carboxamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-N-methyl-6-[methyl(oxan-4-yl)amino]pyrimidine-4-carboxamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-methyl-5-(oxan-4-ylamino)pyrazole-3-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;(4S)-1-[2-(butylamino)-4-pyridinyl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-hydroxynaphthalene-2-carboxamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-N-methyl-6-[methyl(oxan-4-yl)amino]pyrimidine-4-carboxamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-methyl-5-(oxan-4-ylamino)pyrazole-3-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 CID160786630
Molecular FormulaC202H252BrF3N34O22
Molecular Weight3645.35 g/mol
Exact Mass3641.88
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;(4S)-1-[2-(butylamino)-4-pyridinyl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-hydroxynaphthalene-2-carboxamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-N-methyl-6-[methyl(oxan-4-yl)amino]pyrimidine-4-carboxamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-methyl-5-(oxan-4-ylamino)pyrazole-3-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.CCCCNc1cc(C(=O)CC[C@H](O)CN2CCc3ccccc3C2)ccn1.CN(C[C@H](O)CN1CCc2ccccc2C1)C(=O)c1cc(N(C)C2CCOCC2)ncn1.Cn1nc(C(=O)NCC(O)CN2CCc3ccccc3C2)cc1NC1CCOCC1.NCCNc1cc(C(=O)CC[C@H](O)CN2CCc3ccccc3C2)ccn1.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)c1cnc2ccccc2c1.O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1nc2ccc(Br)cc2[nH]1
InChIInChI=1S/C24H33N5O3.C24H32N4O3.C23H29F3N4O2.C23H31N3O2.C23H24N2O3.C22H31N5O3.C22H23N3O2.C21H28N4O2.C20H21BrN4O2/c1-27(15-21(30)16-29-10-7-18-5-3-4-6-19(18)14-29)24(31)22-13-23(26-17-25-22)28(2)20-8-11-32-12-9-20;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;1-2-3-12-24-23-15-19(10-13-25-23)22(28)9-8-21(27)17-26-14-11-18-6-4-5-7-20(18)16-26;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;1-26-21(24-18-7-10-30-11-8-18)12-20(25-26)22(29)23-13-19(28)15-27-9-6-16-4-2-3-5-17(16)14-27;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/h3-6,13,17,20-21,30H,7-12,14-16H2,1-2H3;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);4-7,10,13,15,21,27H,2-3,8-9,11-12,14,16-17H2,1H3,(H,24,25);1-8,11-12,22,26-27H,9-10,13-15H2,(H,24,28);2-5,12,18-19,24,28H,6-11,13-15H2,1H3,(H,23,29);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)/t21-;23-;2*21-;22-;;20-;19-;16-/m00000.000/s1
InChIKeySBHHOYQXDARSEO-YSBTVGRJSA-N
XLogP19.76
TPSA713.39 Ų
H-Bond Donors22
H-Bond Acceptors47
Rotatable Bonds67
Heavy Atoms262
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003645.35
LogP ≤ 519.76
H-Bond Donors ≤ 522
H-Bond Acceptors ≤ 1047

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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;(4S)-1-[2-(butylamino)-4-pyridinyl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-hydroxynaphthalene-2-carboxamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-N-methyl-6-[methyl(oxan-4-yl)amino]pyrimidine-4-carboxamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-methyl-5-(oxan-4-ylamino)pyrazole-3-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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Launch Full Analysis

Related Compounds

6-bromo-2-tert-butyl-1H-benzimidazole;N-butyl-4-tert-butylpyridin-2-amine;5-tert-butyl-1-methyl-N-(oxan-4-yl)pyrazol-3-amine;4-tert-butyl-5-methyl-2-(oxolan-3-ylmethyl)pyridine;6-tert-butylnaphthalen-2-ol;1-[4-(4-tert-butylphenoxy)piperidin-1-yl]-2,2-dimethylpropan-1-one;2-[4-(4-tert-butylphenoxy)piperidin-1-yl]ethanol;N'-(4-tert-butyl-2-pyridinyl)ethane-1,2-diamine;N-[3-(4-tert-butyl-2-pyridinyl)propyl]-N-methylacetamide;3-(4-tert-butyl-2-pyridinyl)-N-(2,2,2-trifluoroethyl)propan-1-amine;3-tert-butylquinoline
CID 157100816
6-bromo-2-tert-butyl-1H-benzimidazole;4-tert-butyl-5-methyl-2-(oxan-4-ylmethyl)pyridine;5-tert-butyl-1-methyl-N-(oxan-4-yl)pyrazol-3-amine;4-tert-butyl-5-methyl-2-(oxolan-3-ylmethyl)pyridine;6-tert-butylnaphthalen-2-ol;2-[4-(4-tert-butylphenoxy)piperidin-1-yl]ethanol;N'-(4-tert-butyl-2-pyridinyl)ethane-1,2-diamine;N-[3-(4-tert-butyl-2-pyridinyl)propyl]-N-methylacetamide;3-(4-tert-butyl-2-pyridinyl)-N-(2,2,2-trifluoroethyl)propan-1-amine;3-tert-butylquinoline
CID 157226880
1-benzyl-4-(4-tert-butylphenoxy)piperidine;6-bromo-2-tert-butyl-1H-benzimidazole;4-tert-butyl-2-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]pyridine;4-tert-butyl-N-methyl-N-(oxan-4-yl)pyridin-2-amine;4-tert-butyl-2-[(2-methylpyrazol-3-yl)methyl]pyridine;6-tert-butylnaphthalen-2-ol;4-tert-butyl-2-(oxan-4-yloxy)pyridine;4-(4-tert-butylphenoxy)-1-(2-methoxyethyl)piperidine;1-[4-(4-tert-butylphenoxy)piperidin-1-yl]-2,2-dimethylpropan-1-one;2-[4-(4-tert-butylphenoxy)piperidin-1-yl]ethanol;N'-(5-tert-butyl-2-pyridinyl)ethane-1,2-diamine;3-(4-tert-butyl-2-pyridinyl)-N-(2,2,2-trifluoroethyl)propan-1-amine;3-tert-butylquinoline
CID 157246221
CID 157873699
CID 157873699
6-bromo-2-tert-butyl-1H-benzimidazole;N-butyl-4-tert-butylpyridin-2-amine;5-tert-butyl-1-methyl-N-(oxan-4-yl)pyrazol-3-amine;4-tert-butyl-5-methyl-2-(oxolan-3-ylmethyl)pyridine;6-tert-butylnaphthalen-2-ol;N'-(4-tert-butyl-2-pyridinyl)ethane-1,2-diamine;N-[3-(4-tert-butyl-2-pyridinyl)propyl]-N-methylacetamide;3-(4-tert-butyl-2-pyridinyl)-N-(2,2,2-trifluoroethyl)propan-1-amine;3-tert-butylquinoline
CID 157904898
6-bromo-2-tert-butyl-1H-benzimidazole;4-tert-butyl-2-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]pyridine;4-tert-butyl-N-methyl-N-(oxan-4-yl)pyridin-2-amine;4-tert-butyl-2-[(2-methylpyrazol-3-yl)methyl]pyridine;6-tert-butylnaphthalen-2-ol;4-tert-butyl-2-(oxan-4-yloxy)pyridine;1-[4-(4-tert-butylphenoxy)piperidin-1-yl]-2,2-dimethylpropan-1-one;2-[4-(4-tert-butylphenoxy)piperidin-1-yl]ethanol;N'-(4-tert-butyl-2-pyridinyl)ethane-1,2-diamine;3-(4-tert-butyl-2-pyridinyl)-N-(2,2,2-trifluoroethyl)propan-1-amine;3-tert-butylquinoline
CID 158713395
CID 159465343
CID 159465343
6-bromo-2-tert-butyl-1H-benzimidazole;5-tert-butyl-1-methyl-N-(oxan-4-yl)pyrazol-3-amine;6-tert-butylnaphthalen-2-ol;1-[4-(4-tert-butylphenoxy)piperidin-1-yl]-2,2-dimethylpropan-1-one;2-[4-(4-tert-butylphenoxy)piperidin-1-yl]ethanol;N'-(4-tert-butyl-2-pyridinyl)ethane-1,2-diamine;N-[3-(4-tert-butyl-2-pyridinyl)propyl]-N-methylacetamide;3-(4-tert-butyl-2-pyridinyl)-N-(2,2,2-trifluoroethyl)propan-1-amine;3-tert-butylquinoline
CID 159548016
CID 160449353
CID 160449353
CID 160653964
CID 160653964
6-bromo-2-tert-butyl-1H-benzimidazole;N-butyl-4-tert-butylpyridin-2-amine;5-tert-butyl-1-methyl-N-(oxan-4-yl)pyrazol-3-amine;6-tert-butylnaphthalen-2-ol;4-tert-butyl-2-(oxan-4-yloxy)pyridine;1-[4-(4-tert-butylphenoxy)piperidin-1-yl]-2,2-dimethylpropan-1-one;2-[4-(4-tert-butylphenoxy)piperidin-1-yl]ethanol;N'-(4-tert-butyl-2-pyridinyl)ethane-1,2-diamine;N-[3-(4-tert-butyl-2-pyridinyl)propyl]-N-methylacetamide;3-(4-tert-butyl-2-pyridinyl)-N-(2,2,2-trifluoroethyl)propan-1-amine;3-tert-butylquinoline
CID 160753003
6-bromo-2-tert-butyl-1H-benzimidazole;N-butyl-4-tert-butylpyridin-2-amine;4-tert-butyl-5-methyl-2-(oxan-4-ylmethyl)pyridine;5-tert-butyl-1-methyl-N-(oxan-4-yl)pyrazol-3-amine;4-tert-butyl-5-methyl-2-(oxolan-3-ylmethyl)pyridine;6-tert-butylnaphthalen-2-ol;N'-(4-tert-butyl-2-pyridinyl)ethane-1,2-diamine;N-[3-(4-tert-butyl-2-pyridinyl)propyl]-N-methylacetamide;3-(5-tert-butyl-3-pyridinyl)-N-(2,2,2-trifluoroethyl)propan-1-amine;3-tert-butylquinoline
CID 160820670

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;(4S)-1-[2-(butylamino)-4-pyridinyl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-hydroxynaphthalene-2-carboxamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-N-methyl-6-[methyl(oxan-4-yl)amino]pyrimidine-4-carboxamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-methyl-5-(oxan-4-ylamino)pyrazole-3-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;(4S)-1-[2-(butylamino)-4-pyridinyl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-hydroxynaphthalene-2-carboxamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-N-methyl-6-[methyl(oxan-4-yl)amino]pyrimidine-4-carboxamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-methyl-5-(oxan-4-ylamino)pyrazole-3-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 160786630) 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;(4S)-1-[2-(butylamino)-4-pyridinyl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-hydroxynaphthalene-2-carboxamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-N-methyl-6-[methyl(oxan-4-yl)amino]pyrimidine-4-carboxamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-methyl-5-(oxan-4-ylamino)pyrazole-3-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;(4S)-1-[2-(butylamino)-4-pyridinyl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-hydroxynaphthalene-2-carboxamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-N-methyl-6-[methyl(oxan-4-yl)amino]pyrimidine-4-carboxamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-methyl-5-(oxan-4-ylamino)pyrazole-3-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;(4S)-1-[2-(butylamino)-4-pyridinyl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-hydroxynaphthalene-2-carboxamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-N-methyl-6-[methyl(oxan-4-yl)amino]pyrimidine-4-carboxamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-methyl-5-(oxan-4-ylamino)pyrazole-3-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.CCCCNc1cc(C(=O)CC[C@H](O)CN2CCc3ccccc3C2)ccn1.CN(C[C@H](O)CN1CCc2ccccc2C1)C(=O)c1cc(N(C)C2CCOCC2)ncn1.Cn1nc(C(=O)NCC(O)CN2CCc3ccccc3C2)cc1NC1CCOCC1.NCCNc1cc(C(=O)CC[C@H](O)CN2CCc3ccccc3C2)ccn1.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)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;(4S)-1-[2-(butylamino)-4-pyridinyl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-hydroxynaphthalene-2-carboxamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-N-methyl-6-[methyl(oxan-4-yl)amino]pyrimidine-4-carboxamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-methyl-5-(oxan-4-ylamino)pyrazole-3-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 SBHHOYQXDARSEO-YSBTVGRJSA-N. The full InChI is InChI=1S/C24H33N5O3.C24H32N4O3.C23H29F3N4O2.C23H31N3O2.C23H24N2O3.C22H31N5O3.C22H23N3O2.C21H28N4O2.C20H21BrN4O2/c1-27(15-21(30)16-29-10-7-18-5-3-4-6-19(18)14-29)24(31)22-13-23(26-17-25-22)28(2)20-8-11-32-12-9-20;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;1-2-3-12-24-23-15-19(10-13-25-23)22(28)9-8-21(27)17-26-14-11-18-6-4-5-7-20(18)16-26;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;1-26-21(24-18-7-10-30-11-8-18)12-20(25-26)22(29)23-13-19(28)15-27-9-6-16-4-2-3-5-17(16)14-27;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/h3-6,13,17,20-21,30H,7-12,14-16H2,1-2H3;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);4-7,10,13,15,21,27H,2-3,8-9,11-12,14,16-17H2,1H3,(H,24,25);1-8,11-12,22,26-27H,9-10,13-15H2,(H,24,28);2-5,12,18-19,24,28H,6-11,13-15H2,1H3,(H,23,29);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)/t21-;23-;2*21-;22-;;20-;19-;16-/m00000.000/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;(4S)-1-[2-(butylamino)-4-pyridinyl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-hydroxynaphthalene-2-carboxamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-N-methyl-6-[methyl(oxan-4-yl)amino]pyrimidine-4-carboxamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-methyl-5-(oxan-4-ylamino)pyrazole-3-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;(4S)-1-[2-(butylamino)-4-pyridinyl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-hydroxynaphthalene-2-carboxamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-N-methyl-6-[methyl(oxan-4-yl)amino]pyrimidine-4-carboxamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-methyl-5-(oxan-4-ylamino)pyrazole-3-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 3645.35 g/mol, XLogP of 19.76, 67 rotatable bonds, 22 hydrogen bond donors, and 47 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;(4S)-1-[2-(butylamino)-4-pyridinyl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-hydroxynaphthalene-2-carboxamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-N-methyl-6-[methyl(oxan-4-yl)amino]pyrimidine-4-carboxamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-methyl-5-(oxan-4-ylamino)pyrazole-3-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 160786630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).