2-(cyclobutylmethyl)-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridine-4-carboxamide;2-(2-cyclopropylethyl)-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]-2-[2-(dimethylamino)ethyl-methylamino]pyridine-4-carboxamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]methyl]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[4-[4-(methylamino)-4-oxobutyl]piperazin-1-yl]methyl]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[4-[2-(methylamino)-2-oxoethyl]piperazin-1-yl]methyl]benzamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(2-pyridin-3-ylethyl)pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(2-pyridin-4-ylethyl)pyridine-4-carboxamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-pyrrolidin-3-yloxybenzamide

C226H293N37O22 — CID 160695850

IUPAC2-(cyclobutylmethyl)-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridine-4-carboxamide;2-(2-cyclopropylethyl)-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]-2-[2-(dimethylamino)ethyl-methylamino]pyridine-4-carboxamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]methyl]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[4-[4-(methylamino)-4-oxobutyl]piperazin-1-yl]methyl]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[4-[2-(methylamino)-2-oxoethyl]piperazin-1-yl]methyl]benzamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(2-pyridin-3-ylethyl)pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(2-pyridin-4-ylethyl)pyridine-4-carboxamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-pyrrolidin-3-yloxybenzamide
SMILESCN(C)C(=O)CN1CCN(Cc2cccc(C(=O)NCC(O)CN3CCc4ccccc4C3)c2)CC1.CN(C)CCN(C)c1cc(C(=O)NC[C@H](O)CN2CCc3ccccc3C2)ccn1.CNC(=O)CCCN1CCN(Cc2cccc(C(=O)NCC(O)CN3CCc4ccccc4C3)c2)CC1.CNC(=O)CN1CCN(Cc2cccc(C(=O)NCC(O)CN3CCc4ccccc4C3)c2)CC1.O=C(NCC(O)CN1CCc2ccccc2C1)c1ccc(OC2CCNC2)cc1.O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1ccnc(CC2CCC2)c1.O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1ccnc(CCC2CC2)c1.O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1ccnc(CCc2cccnc2)c1.O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1ccnc(CCc2ccncc2)c1
InChIInChI=1S/C29H41N5O3.C28H39N5O3.C27H37N5O3.2C25H28N4O2.C23H33N5O2.C23H29N3O3.2C23H29N3O2/c1-30-28(36)10-5-12-32-14-16-33(17-15-32)20-23-6-4-9-25(18-23)29(37)31-19-27(35)22-34-13-11-24-7-2-3-8-26(24)21-34;1-30(2)27(35)21-32-14-12-31(13-15-32)18-22-6-5-9-24(16-22)28(36)29-17-26(34)20-33-11-10-23-7-3-4-8-25(23)19-33;1-28-26(34)20-31-13-11-30(12-14-31)17-21-5-4-8-23(15-21)27(35)29-16-25(33)19-32-10-9-22-6-2-3-7-24(22)18-32;30-24(18-29-13-10-20-5-1-2-6-22(20)17-29)16-28-25(31)21-9-12-27-23(14-21)8-7-19-4-3-11-26-15-19;30-24(18-29-14-10-20-3-1-2-4-22(20)17-29)16-28-25(31)21-9-13-27-23(15-21)6-5-19-7-11-26-12-8-19;1-26(2)12-13-27(3)22-14-19(8-10-24-22)23(30)25-15-21(29)17-28-11-9-18-6-4-5-7-20(18)16-28;27-20(16-26-12-10-17-3-1-2-4-19(17)15-26)13-25-23(28)18-5-7-21(8-6-18)29-22-9-11-24-14-22;27-22(16-26-11-9-18-6-1-2-7-20(18)15-26)14-25-23(28)19-8-10-24-21(13-19)12-17-4-3-5-17;27-22(16-26-12-10-18-3-1-2-4-20(18)15-26)14-25-23(28)19-9-11-24-21(13-19)8-7-17-5-6-17/h2-4,6-9,18,27,35H,5,10-17,19-22H2,1H3,(H,30,36)(H,31,37);3-9,16,26,34H,10-15,17-21H2,1-2H3,(H,29,36);2-8,15,25,33H,9-14,16-20H2,1H3,(H,28,34)(H,29,35);1-6,9,11-12,14-15,24,30H,7-8,10,13,16-18H2,(H,28,31);1-4,7-9,11-13,15,24,30H,5-6,10,14,16-18H2,(H,28,31);4-8,10,14,21,29H,9,11-13,15-17H2,1-3H3,(H,25,30);1-8,20,22,24,27H,9-16H2,(H,25,28);1-2,6-8,10,13,17,22,27H,3-5,9,11-12,14-16H2,(H,25,28);1-4,9,11,13,17,22,27H,5-8,10,12,14-16H2,(H,25,28)/t;;;2*24-;21-;;2*22-/m...000.00/s1
InChIKeyRPZHZLAFNATWIY-WLKLMRQUSA-N
MW3880.07 g/mol
LogP15.99
Rot. Bonds76

About 2-(cyclobutylmethyl)-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridine-4-carboxamide;2-(2-cyclopropylethyl)-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]-2-[2-(dimethylamino)ethyl-methylamino]pyridine-4-carboxamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]methyl]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[4-[4-(methylamino)-4-oxobutyl]piperazin-1-yl]methyl]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[4-[2-(methylamino)-2-oxoethyl]piperazin-1-yl]methyl]benzamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(2-pyridin-3-ylethyl)pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(2-pyridin-4-ylethyl)pyridine-4-carboxamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-pyrrolidin-3-yloxybenzamide

2-(cyclobutylmethyl)-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridine-4-carboxamide;2-(2-cyclopropylethyl)-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]-2-[2-(dimethylamino)ethyl-methylamino]pyridine-4-carboxamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]methyl]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[4-[4-(methylamino)-4-oxobutyl]piperazin-1-yl]methyl]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[4-[2-(methylamino)-2-oxoethyl]piperazin-1-yl]methyl]benzamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(2-pyridin-3-ylethyl)pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(2-pyridin-4-ylethyl)pyridine-4-carboxamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-pyrrolidin-3-yloxybenzamide (PubChem CID 160695850) has the molecular formula C226H293N37O22 and a molecular weight of 3880.07 g/mol. Its IUPAC name is 2-(cyclobutylmethyl)-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridine-4-carboxamide;2-(2-cyclopropylethyl)-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]-2-[2-(dimethylamino)ethyl-methylamino]pyridine-4-carboxamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]methyl]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[4-[4-(methylamino)-4-oxobutyl]piperazin-1-yl]methyl]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[4-[2-(methylamino)-2-oxoethyl]piperazin-1-yl]methyl]benzamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(2-pyridin-3-ylethyl)pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(2-pyridin-4-ylethyl)pyridine-4-carboxamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-pyrrolidin-3-yloxybenzamide.

Molecular Properties

Compound Name2-(cyclobutylmethyl)-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridine-4-carboxamide;2-(2-cyclopropylethyl)-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]-2-[2-(dimethylamino)ethyl-methylamino]pyridine-4-carboxamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]methyl]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[4-[4-(methylamino)-4-oxobutyl]piperazin-1-yl]methyl]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[4-[2-(methylamino)-2-oxoethyl]piperazin-1-yl]methyl]benzamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(2-pyridin-3-ylethyl)pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(2-pyridin-4-ylethyl)pyridine-4-carboxamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-pyrrolidin-3-yloxybenzamide
PubChem CID160695850
Molecular FormulaC226H293N37O22
Molecular Weight3880.07 g/mol
Exact Mass3877.29
IUPAC Name2-(cyclobutylmethyl)-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridine-4-carboxamide;2-(2-cyclopropylethyl)-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]-2-[2-(dimethylamino)ethyl-methylamino]pyridine-4-carboxamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]methyl]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[4-[4-(methylamino)-4-oxobutyl]piperazin-1-yl]methyl]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[4-[2-(methylamino)-2-oxoethyl]piperazin-1-yl]methyl]benzamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(2-pyridin-3-ylethyl)pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(2-pyridin-4-ylethyl)pyridine-4-carboxamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-pyrrolidin-3-yloxybenzamide
SMILESCN(C)C(=O)CN1CCN(Cc2cccc(C(=O)NCC(O)CN3CCc4ccccc4C3)c2)CC1.CN(C)CCN(C)c1cc(C(=O)NC[C@H](O)CN2CCc3ccccc3C2)ccn1.CNC(=O)CCCN1CCN(Cc2cccc(C(=O)NCC(O)CN3CCc4ccccc4C3)c2)CC1.CNC(=O)CN1CCN(Cc2cccc(C(=O)NCC(O)CN3CCc4ccccc4C3)c2)CC1.O=C(NCC(O)CN1CCc2ccccc2C1)c1ccc(OC2CCNC2)cc1.O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1ccnc(CC2CCC2)c1.O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1ccnc(CCC2CC2)c1.O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1ccnc(CCc2cccnc2)c1.O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1ccnc(CCc2ccncc2)c1
InChIInChI=1S/C29H41N5O3.C28H39N5O3.C27H37N5O3.2C25H28N4O2.C23H33N5O2.C23H29N3O3.2C23H29N3O2/c1-30-28(36)10-5-12-32-14-16-33(17-15-32)20-23-6-4-9-25(18-23)29(37)31-19-27(35)22-34-13-11-24-7-2-3-8-26(24)21-34;1-30(2)27(35)21-32-14-12-31(13-15-32)18-22-6-5-9-24(16-22)28(36)29-17-26(34)20-33-11-10-23-7-3-4-8-25(23)19-33;1-28-26(34)20-31-13-11-30(12-14-31)17-21-5-4-8-23(15-21)27(35)29-16-25(33)19-32-10-9-22-6-2-3-7-24(22)18-32;30-24(18-29-13-10-20-5-1-2-6-22(20)17-29)16-28-25(31)21-9-12-27-23(14-21)8-7-19-4-3-11-26-15-19;30-24(18-29-14-10-20-3-1-2-4-22(20)17-29)16-28-25(31)21-9-13-27-23(15-21)6-5-19-7-11-26-12-8-19;1-26(2)12-13-27(3)22-14-19(8-10-24-22)23(30)25-15-21(29)17-28-11-9-18-6-4-5-7-20(18)16-28;27-20(16-26-12-10-17-3-1-2-4-19(17)15-26)13-25-23(28)18-5-7-21(8-6-18)29-22-9-11-24-14-22;27-22(16-26-11-9-18-6-1-2-7-20(18)15-26)14-25-23(28)19-8-10-24-21(13-19)12-17-4-3-5-17;27-22(16-26-12-10-18-3-1-2-4-20(18)15-26)14-25-23(28)19-9-11-24-21(13-19)8-7-17-5-6-17/h2-4,6-9,18,27,35H,5,10-17,19-22H2,1H3,(H,30,36)(H,31,37);3-9,16,26,34H,10-15,17-21H2,1-2H3,(H,29,36);2-8,15,25,33H,9-14,16-20H2,1H3,(H,28,34)(H,29,35);1-6,9,11-12,14-15,24,30H,7-8,10,13,16-18H2,(H,28,31);1-4,7-9,11-13,15,24,30H,5-6,10,14,16-18H2,(H,28,31);4-8,10,14,21,29H,9,11-13,15-17H2,1-3H3,(H,25,30);1-8,20,22,24,27H,9-16H2,(H,25,28);1-2,6-8,10,13,17,22,27H,3-5,9,11-12,14-16H2,(H,25,28);1-4,9,11,13,17,22,27H,5-8,10,12,14-16H2,(H,25,28)/t;;;2*24-;21-;;2*22-/m...000.00/s1
InChIKeyRPZHZLAFNATWIY-WLKLMRQUSA-N
XLogP15.99
TPSA689.05 Ų
H-Bond Donors21
H-Bond Acceptors47
Rotatable Bonds76
Heavy Atoms285
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003880.07
LogP ≤ 515.99
H-Bond Donors ≤ 521
H-Bond Acceptors ≤ 1047

Analyze 2-(cyclobutylmethyl)-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridine-4-carboxamide;2-(2-cyclopropylethyl)-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]-2-[2-(dimethylamino)ethyl-methylamino]pyridine-4-carboxamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]methyl]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[4-[4-(methylamino)-4-oxobutyl]piperazin-1-yl]methyl]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[4-[2-(methylamino)-2-oxoethyl]piperazin-1-yl]methyl]benzamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(2-pyridin-3-ylethyl)pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(2-pyridin-4-ylethyl)pyridine-4-carboxamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-pyrrolidin-3-yloxybenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclobutylmethyl)-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridine-4-carboxamide;2-(2-cyclopropylethyl)-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]-2-[2-(dimethylamino)ethyl-methylamino]pyridine-4-carboxamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]methyl]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[4-[4-(methylamino)-4-oxobutyl]piperazin-1-yl]methyl]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[4-[2-(methylamino)-2-oxoethyl]piperazin-1-yl]methyl]benzamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(2-pyridin-3-ylethyl)pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(2-pyridin-4-ylethyl)pyridine-4-carboxamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-pyrrolidin-3-yloxybenzamide?
The IUPAC name of 2-(cyclobutylmethyl)-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridine-4-carboxamide;2-(2-cyclopropylethyl)-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]-2-[2-(dimethylamino)ethyl-methylamino]pyridine-4-carboxamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]methyl]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[4-[4-(methylamino)-4-oxobutyl]piperazin-1-yl]methyl]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[4-[2-(methylamino)-2-oxoethyl]piperazin-1-yl]methyl]benzamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(2-pyridin-3-ylethyl)pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(2-pyridin-4-ylethyl)pyridine-4-carboxamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-pyrrolidin-3-yloxybenzamide (CID 160695850) is 2-(cyclobutylmethyl)-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridine-4-carboxamide;2-(2-cyclopropylethyl)-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]-2-[2-(dimethylamino)ethyl-methylamino]pyridine-4-carboxamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]methyl]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[4-[4-(methylamino)-4-oxobutyl]piperazin-1-yl]methyl]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[4-[2-(methylamino)-2-oxoethyl]piperazin-1-yl]methyl]benzamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(2-pyridin-3-ylethyl)pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(2-pyridin-4-ylethyl)pyridine-4-carboxamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-pyrrolidin-3-yloxybenzamide.
What is the SMILES notation for 2-(cyclobutylmethyl)-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridine-4-carboxamide;2-(2-cyclopropylethyl)-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]-2-[2-(dimethylamino)ethyl-methylamino]pyridine-4-carboxamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]methyl]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[4-[4-(methylamino)-4-oxobutyl]piperazin-1-yl]methyl]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[4-[2-(methylamino)-2-oxoethyl]piperazin-1-yl]methyl]benzamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(2-pyridin-3-ylethyl)pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(2-pyridin-4-ylethyl)pyridine-4-carboxamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-pyrrolidin-3-yloxybenzamide?
The canonical SMILES for 2-(cyclobutylmethyl)-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridine-4-carboxamide;2-(2-cyclopropylethyl)-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]-2-[2-(dimethylamino)ethyl-methylamino]pyridine-4-carboxamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]methyl]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[4-[4-(methylamino)-4-oxobutyl]piperazin-1-yl]methyl]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[4-[2-(methylamino)-2-oxoethyl]piperazin-1-yl]methyl]benzamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(2-pyridin-3-ylethyl)pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(2-pyridin-4-ylethyl)pyridine-4-carboxamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-pyrrolidin-3-yloxybenzamide is CN(C)C(=O)CN1CCN(Cc2cccc(C(=O)NCC(O)CN3CCc4ccccc4C3)c2)CC1.CN(C)CCN(C)c1cc(C(=O)NC[C@H](O)CN2CCc3ccccc3C2)ccn1.CNC(=O)CCCN1CCN(Cc2cccc(C(=O)NCC(O)CN3CCc4ccccc4C3)c2)CC1.CNC(=O)CN1CCN(Cc2cccc(C(=O)NCC(O)CN3CCc4ccccc4C3)c2)CC1.O=C(NCC(O)CN1CCc2ccccc2C1)c1ccc(OC2CCNC2)cc1.O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1ccnc(CC2CCC2)c1.O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1ccnc(CCC2CC2)c1.O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1ccnc(CCc2cccnc2)c1.O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1ccnc(CCc2ccncc2)c1.
What is the InChIKey of 2-(cyclobutylmethyl)-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridine-4-carboxamide;2-(2-cyclopropylethyl)-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]-2-[2-(dimethylamino)ethyl-methylamino]pyridine-4-carboxamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]methyl]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[4-[4-(methylamino)-4-oxobutyl]piperazin-1-yl]methyl]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[4-[2-(methylamino)-2-oxoethyl]piperazin-1-yl]methyl]benzamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(2-pyridin-3-ylethyl)pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(2-pyridin-4-ylethyl)pyridine-4-carboxamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-pyrrolidin-3-yloxybenzamide?
The InChIKey is RPZHZLAFNATWIY-WLKLMRQUSA-N. The full InChI is InChI=1S/C29H41N5O3.C28H39N5O3.C27H37N5O3.2C25H28N4O2.C23H33N5O2.C23H29N3O3.2C23H29N3O2/c1-30-28(36)10-5-12-32-14-16-33(17-15-32)20-23-6-4-9-25(18-23)29(37)31-19-27(35)22-34-13-11-24-7-2-3-8-26(24)21-34;1-30(2)27(35)21-32-14-12-31(13-15-32)18-22-6-5-9-24(16-22)28(36)29-17-26(34)20-33-11-10-23-7-3-4-8-25(23)19-33;1-28-26(34)20-31-13-11-30(12-14-31)17-21-5-4-8-23(15-21)27(35)29-16-25(33)19-32-10-9-22-6-2-3-7-24(22)18-32;30-24(18-29-13-10-20-5-1-2-6-22(20)17-29)16-28-25(31)21-9-12-27-23(14-21)8-7-19-4-3-11-26-15-19;30-24(18-29-14-10-20-3-1-2-4-22(20)17-29)16-28-25(31)21-9-13-27-23(15-21)6-5-19-7-11-26-12-8-19;1-26(2)12-13-27(3)22-14-19(8-10-24-22)23(30)25-15-21(29)17-28-11-9-18-6-4-5-7-20(18)16-28;27-20(16-26-12-10-17-3-1-2-4-19(17)15-26)13-25-23(28)18-5-7-21(8-6-18)29-22-9-11-24-14-22;27-22(16-26-11-9-18-6-1-2-7-20(18)15-26)14-25-23(28)19-8-10-24-21(13-19)12-17-4-3-5-17;27-22(16-26-12-10-18-3-1-2-4-20(18)15-26)14-25-23(28)19-9-11-24-21(13-19)8-7-17-5-6-17/h2-4,6-9,18,27,35H,5,10-17,19-22H2,1H3,(H,30,36)(H,31,37);3-9,16,26,34H,10-15,17-21H2,1-2H3,(H,29,36);2-8,15,25,33H,9-14,16-20H2,1H3,(H,28,34)(H,29,35);1-6,9,11-12,14-15,24,30H,7-8,10,13,16-18H2,(H,28,31);1-4,7-9,11-13,15,24,30H,5-6,10,14,16-18H2,(H,28,31);4-8,10,14,21,29H,9,11-13,15-17H2,1-3H3,(H,25,30);1-8,20,22,24,27H,9-16H2,(H,25,28);1-2,6-8,10,13,17,22,27H,3-5,9,11-12,14-16H2,(H,25,28);1-4,9,11,13,17,22,27H,5-8,10,12,14-16H2,(H,25,28)/t;;;2*24-;21-;;2*22-/m...000.00/s1.
What are the key properties of 2-(cyclobutylmethyl)-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridine-4-carboxamide;2-(2-cyclopropylethyl)-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]-2-[2-(dimethylamino)ethyl-methylamino]pyridine-4-carboxamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]methyl]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[4-[4-(methylamino)-4-oxobutyl]piperazin-1-yl]methyl]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[4-[2-(methylamino)-2-oxoethyl]piperazin-1-yl]methyl]benzamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(2-pyridin-3-ylethyl)pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(2-pyridin-4-ylethyl)pyridine-4-carboxamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-pyrrolidin-3-yloxybenzamide?
2-(cyclobutylmethyl)-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridine-4-carboxamide;2-(2-cyclopropylethyl)-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]-2-[2-(dimethylamino)ethyl-methylamino]pyridine-4-carboxamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]methyl]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[4-[4-(methylamino)-4-oxobutyl]piperazin-1-yl]methyl]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[4-[2-(methylamino)-2-oxoethyl]piperazin-1-yl]methyl]benzamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(2-pyridin-3-ylethyl)pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(2-pyridin-4-ylethyl)pyridine-4-carboxamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-pyrrolidin-3-yloxybenzamide has a molecular weight of 3880.07 g/mol, XLogP of 15.99, 76 rotatable bonds, 21 hydrogen bond donors, and 47 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclobutylmethyl)-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridine-4-carboxamide;2-(2-cyclopropylethyl)-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]-2-[2-(dimethylamino)ethyl-methylamino]pyridine-4-carboxamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]methyl]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[4-[4-(methylamino)-4-oxobutyl]piperazin-1-yl]methyl]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[4-[2-(methylamino)-2-oxoethyl]piperazin-1-yl]methyl]benzamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(2-pyridin-3-ylethyl)pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(2-pyridin-4-ylethyl)pyridine-4-carboxamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-pyrrolidin-3-yloxybenzamide is sourced from PubChem (CID 160695850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).