2-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-[[1-(2,2-dimethylpropanoyl)-2,3,4,5-tetrahydropyridin-1-ium-4-yl]oxy]benzamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-hydroxynaphthalene-1-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-hydroxy-5,6,7,8-tetrahydronaphthalene-2-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-[1-(2-methoxyethyl)piperidin-4-yl]oxybenzamide;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-[(2-methylpyrazol-3-yl)methyl]pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(oxan-4-yloxy)pyridine-4-carboxamide

C198H248N27O25+ — CID 158289359

IUPAC2-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-[[1-(2,2-dimethylpropanoyl)-2,3,4,5-tetrahydropyridin-1-ium-4-yl]oxy]benzamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-hydroxynaphthalene-1-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-hydroxy-5,6,7,8-tetrahydronaphthalene-2-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-[1-(2-methoxyethyl)piperidin-4-yl]oxybenzamide;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-[(2-methylpyrazol-3-yl)methyl]pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(oxan-4-yloxy)pyridine-4-carboxamide
SMILESCC(C)(C)C(=O)[N+]1=CCC(Oc2ccc(C(=O)NC[C@H](O)CN3CCc4ccccc4C3)cc2)CC1.CC(C)(C)c1cc(Cc2cc(C(=O)NC[C@H](O)CN3CCc4ccccc4C3)ccn2)[nH]n1.CN(c1cc(C(=O)NC[C@H](O)CN2CCc3ccccc3C2)ccn1)C1CCOCC1.COCCN1CCC(Oc2ccc(C(=O)NC[C@H](O)CN3CCc4ccccc4C3)cc2)CC1.Cn1nccc1Cc1cc(C(=O)NC[C@H](O)CN2CCc3ccccc3C2)ccn1.O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1c(O)ccc2ccccc12.O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1ccc2c(c1O)CCCC2.O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1ccnc(OC2CCOCC2)c1
InChIInChI=1S/C29H37N3O4.C27H37N3O4.C26H33N5O2.C24H32N4O3.C23H27N5O2.C23H29N3O4.C23H24N2O3.C23H28N2O3/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;1-33-17-16-29-14-11-26(12-15-29)34-25-8-6-22(7-9-25)27(32)28-18-24(31)20-30-13-10-21-4-2-3-5-23(21)19-30;1-26(2,3)24-14-22(29-30-24)13-21-12-19(8-10-27-21)25(33)28-15-23(32)17-31-11-9-18-6-4-5-7-20(18)16-31;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;1-27-21(7-10-26-27)13-20-12-18(6-9-24-20)23(30)25-14-22(29)16-28-11-8-17-4-2-3-5-19(17)15-28;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;26-19(15-25-12-11-16-5-1-2-7-18(16)14-25)13-24-23(28)22-20-8-4-3-6-17(20)9-10-21(22)27;26-19(15-25-12-11-16-5-1-2-7-18(16)14-25)13-24-23(28)21-10-9-17-6-3-4-8-20(17)22(21)27/h4-11,16,24,26,33H,12-15,17-20H2,1-3H3;2-9,24,26,31H,10-20H2,1H3,(H,28,32);4-8,10,12,14,23,32H,9,11,13,15-17H2,1-3H3,(H,28,33)(H,29,30);2-6,10,14,21-22,29H,7-9,11-13,15-17H2,1H3,(H,26,30);2-7,9-10,12,22,29H,8,11,13-16H2,1H3,(H,25,30);1-5,9,13,20-21,27H,6-8,10-12,14-16H2,(H,25,28);1-10,19,26-27H,11-15H2,(H,24,28);1-2,5,7,9-10,19,26-27H,3-4,6,8,11-15H2,(H,24,28)/p+1/t24-,26?;24-;23-;2*22-;20-;2*19-/m00000000/s1
InChIKeyKVOOASRSLQSZEJ-PUWKPWPQSA-O
MW3406.33 g/mol
LogP18.50
Rot. Bonds55

About 2-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-[[1-(2,2-dimethylpropanoyl)-2,3,4,5-tetrahydropyridin-1-ium-4-yl]oxy]benzamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-hydroxynaphthalene-1-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-hydroxy-5,6,7,8-tetrahydronaphthalene-2-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-[1-(2-methoxyethyl)piperidin-4-yl]oxybenzamide;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-[(2-methylpyrazol-3-yl)methyl]pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(oxan-4-yloxy)pyridine-4-carboxamide

2-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-[[1-(2,2-dimethylpropanoyl)-2,3,4,5-tetrahydropyridin-1-ium-4-yl]oxy]benzamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-hydroxynaphthalene-1-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-hydroxy-5,6,7,8-tetrahydronaphthalene-2-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-[1-(2-methoxyethyl)piperidin-4-yl]oxybenzamide;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-[(2-methylpyrazol-3-yl)methyl]pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(oxan-4-yloxy)pyridine-4-carboxamide (PubChem CID 158289359) has the molecular formula C198H248N27O25+ and a molecular weight of 3406.33 g/mol. Its IUPAC name is 2-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-[[1-(2,2-dimethylpropanoyl)-2,3,4,5-tetrahydropyridin-1-ium-4-yl]oxy]benzamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-hydroxynaphthalene-1-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-hydroxy-5,6,7,8-tetrahydronaphthalene-2-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-[1-(2-methoxyethyl)piperidin-4-yl]oxybenzamide;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-[(2-methylpyrazol-3-yl)methyl]pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(oxan-4-yloxy)pyridine-4-carboxamide.

Molecular Properties

Compound Name2-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-[[1-(2,2-dimethylpropanoyl)-2,3,4,5-tetrahydropyridin-1-ium-4-yl]oxy]benzamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-hydroxynaphthalene-1-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-hydroxy-5,6,7,8-tetrahydronaphthalene-2-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-[1-(2-methoxyethyl)piperidin-4-yl]oxybenzamide;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-[(2-methylpyrazol-3-yl)methyl]pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(oxan-4-yloxy)pyridine-4-carboxamide
PubChem CID158289359
Molecular FormulaC198H248N27O25+
Molecular Weight3406.33 g/mol
Exact Mass3403.90
IUPAC Name2-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-[[1-(2,2-dimethylpropanoyl)-2,3,4,5-tetrahydropyridin-1-ium-4-yl]oxy]benzamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-hydroxynaphthalene-1-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-hydroxy-5,6,7,8-tetrahydronaphthalene-2-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-[1-(2-methoxyethyl)piperidin-4-yl]oxybenzamide;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-[(2-methylpyrazol-3-yl)methyl]pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(oxan-4-yloxy)pyridine-4-carboxamide
SMILESCC(C)(C)C(=O)[N+]1=CCC(Oc2ccc(C(=O)NC[C@H](O)CN3CCc4ccccc4C3)cc2)CC1.CC(C)(C)c1cc(Cc2cc(C(=O)NC[C@H](O)CN3CCc4ccccc4C3)ccn2)[nH]n1.CN(c1cc(C(=O)NC[C@H](O)CN2CCc3ccccc3C2)ccn1)C1CCOCC1.COCCN1CCC(Oc2ccc(C(=O)NC[C@H](O)CN3CCc4ccccc4C3)cc2)CC1.Cn1nccc1Cc1cc(C(=O)NC[C@H](O)CN2CCc3ccccc3C2)ccn1.O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1c(O)ccc2ccccc12.O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1ccc2c(c1O)CCCC2.O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1ccnc(OC2CCOCC2)c1
InChIInChI=1S/C29H37N3O4.C27H37N3O4.C26H33N5O2.C24H32N4O3.C23H27N5O2.C23H29N3O4.C23H24N2O3.C23H28N2O3/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;1-33-17-16-29-14-11-26(12-15-29)34-25-8-6-22(7-9-25)27(32)28-18-24(31)20-30-13-10-21-4-2-3-5-23(21)19-30;1-26(2,3)24-14-22(29-30-24)13-21-12-19(8-10-27-21)25(33)28-15-23(32)17-31-11-9-18-6-4-5-7-20(18)16-31;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;1-27-21(7-10-26-27)13-20-12-18(6-9-24-20)23(30)25-14-22(29)16-28-11-8-17-4-2-3-5-19(17)15-28;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;26-19(15-25-12-11-16-5-1-2-7-18(16)14-25)13-24-23(28)22-20-8-4-3-6-17(20)9-10-21(22)27;26-19(15-25-12-11-16-5-1-2-7-18(16)14-25)13-24-23(28)21-10-9-17-6-3-4-8-20(17)22(21)27/h4-11,16,24,26,33H,12-15,17-20H2,1-3H3;2-9,24,26,31H,10-20H2,1H3,(H,28,32);4-8,10,12,14,23,32H,9,11,13,15-17H2,1-3H3,(H,28,33)(H,29,30);2-6,10,14,21-22,29H,7-9,11-13,15-17H2,1H3,(H,26,30);2-7,9-10,12,22,29H,8,11,13-16H2,1H3,(H,25,30);1-5,9,13,20-21,27H,6-8,10-12,14-16H2,(H,25,28);1-10,19,26-27H,11-15H2,(H,24,28);1-2,5,7,9-10,19,26-27H,3-4,6,8,11-15H2,(H,24,28)/p+1/t24-,26?;24-;23-;2*22-;20-;2*19-/m00000000/s1
InChIKeyKVOOASRSLQSZEJ-PUWKPWPQSA-O
XLogP18.50
TPSA641.02 Ų
H-Bond Donors19
H-Bond Acceptors42
Rotatable Bonds55
Heavy Atoms250
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003406.33
LogP ≤ 518.50
H-Bond Donors ≤ 519
H-Bond Acceptors ≤ 1042

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-[[1-(2,2-dimethylpropanoyl)-2,3,4,5-tetrahydropyridin-1-ium-4-yl]oxy]benzamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-hydroxynaphthalene-1-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-hydroxy-5,6,7,8-tetrahydronaphthalene-2-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-[1-(2-methoxyethyl)piperidin-4-yl]oxybenzamide;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-[(2-methylpyrazol-3-yl)methyl]pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(oxan-4-yloxy)pyridine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-[[1-(2,2-dimethylpropanoyl)-2,3,4,5-tetrahydropyridin-1-ium-4-yl]oxy]benzamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-hydroxynaphthalene-1-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-hydroxy-5,6,7,8-tetrahydronaphthalene-2-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-[1-(2-methoxyethyl)piperidin-4-yl]oxybenzamide;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-[(2-methylpyrazol-3-yl)methyl]pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(oxan-4-yloxy)pyridine-4-carboxamide?
The IUPAC name of 2-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-[[1-(2,2-dimethylpropanoyl)-2,3,4,5-tetrahydropyridin-1-ium-4-yl]oxy]benzamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-hydroxynaphthalene-1-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-hydroxy-5,6,7,8-tetrahydronaphthalene-2-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-[1-(2-methoxyethyl)piperidin-4-yl]oxybenzamide;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-[(2-methylpyrazol-3-yl)methyl]pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(oxan-4-yloxy)pyridine-4-carboxamide (CID 158289359) is 2-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-[[1-(2,2-dimethylpropanoyl)-2,3,4,5-tetrahydropyridin-1-ium-4-yl]oxy]benzamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-hydroxynaphthalene-1-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-hydroxy-5,6,7,8-tetrahydronaphthalene-2-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-[1-(2-methoxyethyl)piperidin-4-yl]oxybenzamide;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-[(2-methylpyrazol-3-yl)methyl]pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(oxan-4-yloxy)pyridine-4-carboxamide.
What is the SMILES notation for 2-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-[[1-(2,2-dimethylpropanoyl)-2,3,4,5-tetrahydropyridin-1-ium-4-yl]oxy]benzamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-hydroxynaphthalene-1-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-hydroxy-5,6,7,8-tetrahydronaphthalene-2-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-[1-(2-methoxyethyl)piperidin-4-yl]oxybenzamide;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-[(2-methylpyrazol-3-yl)methyl]pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(oxan-4-yloxy)pyridine-4-carboxamide?
The canonical SMILES for 2-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-[[1-(2,2-dimethylpropanoyl)-2,3,4,5-tetrahydropyridin-1-ium-4-yl]oxy]benzamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-hydroxynaphthalene-1-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-hydroxy-5,6,7,8-tetrahydronaphthalene-2-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-[1-(2-methoxyethyl)piperidin-4-yl]oxybenzamide;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-[(2-methylpyrazol-3-yl)methyl]pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(oxan-4-yloxy)pyridine-4-carboxamide is CC(C)(C)C(=O)[N+]1=CCC(Oc2ccc(C(=O)NC[C@H](O)CN3CCc4ccccc4C3)cc2)CC1.CC(C)(C)c1cc(Cc2cc(C(=O)NC[C@H](O)CN3CCc4ccccc4C3)ccn2)[nH]n1.CN(c1cc(C(=O)NC[C@H](O)CN2CCc3ccccc3C2)ccn1)C1CCOCC1.COCCN1CCC(Oc2ccc(C(=O)NC[C@H](O)CN3CCc4ccccc4C3)cc2)CC1.Cn1nccc1Cc1cc(C(=O)NC[C@H](O)CN2CCc3ccccc3C2)ccn1.O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1c(O)ccc2ccccc12.O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1ccc2c(c1O)CCCC2.O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1ccnc(OC2CCOCC2)c1.
What is the InChIKey of 2-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-[[1-(2,2-dimethylpropanoyl)-2,3,4,5-tetrahydropyridin-1-ium-4-yl]oxy]benzamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-hydroxynaphthalene-1-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-hydroxy-5,6,7,8-tetrahydronaphthalene-2-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-[1-(2-methoxyethyl)piperidin-4-yl]oxybenzamide;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-[(2-methylpyrazol-3-yl)methyl]pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(oxan-4-yloxy)pyridine-4-carboxamide?
The InChIKey is KVOOASRSLQSZEJ-PUWKPWPQSA-O. The full InChI is InChI=1S/C29H37N3O4.C27H37N3O4.C26H33N5O2.C24H32N4O3.C23H27N5O2.C23H29N3O4.C23H24N2O3.C23H28N2O3/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;1-33-17-16-29-14-11-26(12-15-29)34-25-8-6-22(7-9-25)27(32)28-18-24(31)20-30-13-10-21-4-2-3-5-23(21)19-30;1-26(2,3)24-14-22(29-30-24)13-21-12-19(8-10-27-21)25(33)28-15-23(32)17-31-11-9-18-6-4-5-7-20(18)16-31;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;1-27-21(7-10-26-27)13-20-12-18(6-9-24-20)23(30)25-14-22(29)16-28-11-8-17-4-2-3-5-19(17)15-28;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;26-19(15-25-12-11-16-5-1-2-7-18(16)14-25)13-24-23(28)22-20-8-4-3-6-17(20)9-10-21(22)27;26-19(15-25-12-11-16-5-1-2-7-18(16)14-25)13-24-23(28)21-10-9-17-6-3-4-8-20(17)22(21)27/h4-11,16,24,26,33H,12-15,17-20H2,1-3H3;2-9,24,26,31H,10-20H2,1H3,(H,28,32);4-8,10,12,14,23,32H,9,11,13,15-17H2,1-3H3,(H,28,33)(H,29,30);2-6,10,14,21-22,29H,7-9,11-13,15-17H2,1H3,(H,26,30);2-7,9-10,12,22,29H,8,11,13-16H2,1H3,(H,25,30);1-5,9,13,20-21,27H,6-8,10-12,14-16H2,(H,25,28);1-10,19,26-27H,11-15H2,(H,24,28);1-2,5,7,9-10,19,26-27H,3-4,6,8,11-15H2,(H,24,28)/p+1/t24-,26?;24-;23-;2*22-;20-;2*19-/m00000000/s1.
What are the key properties of 2-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-[[1-(2,2-dimethylpropanoyl)-2,3,4,5-tetrahydropyridin-1-ium-4-yl]oxy]benzamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-hydroxynaphthalene-1-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-hydroxy-5,6,7,8-tetrahydronaphthalene-2-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-[1-(2-methoxyethyl)piperidin-4-yl]oxybenzamide;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-[(2-methylpyrazol-3-yl)methyl]pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(oxan-4-yloxy)pyridine-4-carboxamide?
2-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-[[1-(2,2-dimethylpropanoyl)-2,3,4,5-tetrahydropyridin-1-ium-4-yl]oxy]benzamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-hydroxynaphthalene-1-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-hydroxy-5,6,7,8-tetrahydronaphthalene-2-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-[1-(2-methoxyethyl)piperidin-4-yl]oxybenzamide;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-[(2-methylpyrazol-3-yl)methyl]pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(oxan-4-yloxy)pyridine-4-carboxamide has a molecular weight of 3406.33 g/mol, XLogP of 18.50, 55 rotatable bonds, 19 hydrogen bond donors, and 42 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-[[1-(2,2-dimethylpropanoyl)-2,3,4,5-tetrahydropyridin-1-ium-4-yl]oxy]benzamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-hydroxynaphthalene-1-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-hydroxy-5,6,7,8-tetrahydronaphthalene-2-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-[1-(2-methoxyethyl)piperidin-4-yl]oxybenzamide;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-[(2-methylpyrazol-3-yl)methyl]pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(oxan-4-yloxy)pyridine-4-carboxamide is sourced from PubChem (CID 158289359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).