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]-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]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

C182H223BrF3N27O20 — CID 160985105

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]-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]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.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)c1cnc2ccccc2c1.O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1nc2ccc(Br)cc2[nH]1
InChIInChI=1S/C26H35N3O4.C24H32N4O3.C23H29F3N4O2.C23H31N3O2.C23H24N2O3.C22H23N3O2.C21H28N4O2.C20H21BrN4O2/c30-16-15-28-13-10-25(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;1-18(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;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/h1-8,23,25,30-31H,9-19H2,(H,27,32);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);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)/t2*23-;2*21-;22-;20-;19-;16-/m00000000/s1
InChIKeyTTWBGXKHTFOUOQ-OIKAEBTOSA-N
MW3245.85 g/mol
LogP18.69
Rot. Bonds62

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]-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]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]-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]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 160985105) has the molecular formula C182H223BrF3N27O20 and a molecular weight of 3245.85 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]-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]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]-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]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 CID160985105
Molecular FormulaC182H223BrF3N27O20
Molecular Weight3245.85 g/mol
Exact Mass3242.64
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]-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]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.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)c1cnc2ccccc2c1.O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1nc2ccc(Br)cc2[nH]1
InChIInChI=1S/C26H35N3O4.C24H32N4O3.C23H29F3N4O2.C23H31N3O2.C23H24N2O3.C22H23N3O2.C21H28N4O2.C20H21BrN4O2/c30-16-15-28-13-10-25(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;1-18(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;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/h1-8,23,25,30-31H,9-19H2,(H,27,32);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);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)/t2*23-;2*21-;22-;20-;19-;16-/m00000000/s1
InChIKeyTTWBGXKHTFOUOQ-OIKAEBTOSA-N
XLogP18.69
TPSA624.98 Ų
H-Bond Donors21
H-Bond Acceptors39
Rotatable Bonds62
Heavy Atoms233
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003245.85
LogP ≤ 518.69
H-Bond Donors ≤ 521
H-Bond Acceptors ≤ 1039

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]-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]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;(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]-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]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]-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]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 160985105) 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]-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]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]-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]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]-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]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.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)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]-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]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 TTWBGXKHTFOUOQ-OIKAEBTOSA-N. The full InChI is InChI=1S/C26H35N3O4.C24H32N4O3.C23H29F3N4O2.C23H31N3O2.C23H24N2O3.C22H23N3O2.C21H28N4O2.C20H21BrN4O2/c30-16-15-28-13-10-25(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;1-18(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;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/h1-8,23,25,30-31H,9-19H2,(H,27,32);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);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)/t2*23-;2*21-;22-;20-;19-;16-/m00000000/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]-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]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]-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]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 3245.85 g/mol, XLogP of 18.69, 62 rotatable bonds, 21 hydrogen bond donors, and 39 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]-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]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 160985105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).