3-[[4-[2-[acetyl(methyl)amino]ethyl]piperazin-1-yl]methyl]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]benzamide;(4S)-1-[2-[(1-acetylpiperidin-4-yl)amino]-4-pyridinyl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[3-(hydroxymethyl)-4-methylpiperazin-1-yl]methyl]benzamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-methoxy-1-benzofuran-2-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-methoxynaphthalene-2-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[(1-methylpyrrolidin-3-yl)methyl]pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[(1-methylsulfonylpyrrolidin-3-yl)methyl]pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(oxan-4-yloxy)pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-piperidin-4-yloxypyrimidine-4-carboxamide

C218H281N35O29S — CID 158811602

IUPAC3-[[4-[2-[acetyl(methyl)amino]ethyl]piperazin-1-yl]methyl]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]benzamide;(4S)-1-[2-[(1-acetylpiperidin-4-yl)amino]-4-pyridinyl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[3-(hydroxymethyl)-4-methylpiperazin-1-yl]methyl]benzamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-methoxy-1-benzofuran-2-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-methoxynaphthalene-2-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[(1-methylpyrrolidin-3-yl)methyl]pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[(1-methylsulfonylpyrrolidin-3-yl)methyl]pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(oxan-4-yloxy)pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-piperidin-4-yloxypyrimidine-4-carboxamide
SMILESCC(=O)N(C)CCN1CCN(Cc2cccc(C(=O)NCC(O)CN3CCc4ccccc4C3)c2)CC1.CC(=O)N1CCC(Nc2cc(C(=O)CC[C@H](O)CN3CCc4ccccc4C3)ccn2)CC1.CN1CCC(Cc2cc(C(=O)NC[C@H](O)CN3CCc4ccccc4C3)ccn2)C1.CN1CCN(Cc2cccc(C(=O)NCC(O)CN3CCc4ccccc4C3)c2)CC1CO.COc1ccc2cc(C(=O)NC[C@H](O)CN3CCc4ccccc4C3)ccc2c1.COc1ccc2oc(C(=O)NC[C@H](O)CN3CCc4ccccc4C3)cc2c1.CS(=O)(=O)N1CCC(Cc2cc(C(=O)NC[C@H](O)CN3CCc4ccccc4C3)ncn2)C1.O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1cc(OC2CCNCC2)ncn1.O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1cc(OC2CCOCC2)ncn1
InChIInChI=1S/C29H41N5O3.C26H36N4O3.C26H34N4O3.C24H32N4O2.C24H26N2O3.C23H31N5O4S.C22H29N5O3.C22H28N4O4.C22H24N2O4/c1-23(35)31(2)12-13-32-14-16-33(17-15-32)20-24-6-5-9-26(18-24)29(37)30-19-28(36)22-34-11-10-25-7-3-4-8-27(25)21-34;1-28-11-12-30(17-24(28)19-31)15-20-5-4-8-22(13-20)26(33)27-14-25(32)18-29-10-9-21-6-2-3-7-23(21)16-29;1-19(31)30-14-10-23(11-15-30)28-26-16-21(8-12-27-26)25(33)7-6-24(32)18-29-13-9-20-4-2-3-5-22(20)17-29;1-27-10-7-18(15-27)12-22-13-20(6-9-25-22)24(30)26-14-23(29)17-28-11-8-19-4-2-3-5-21(19)16-28;1-29-23-9-8-18-12-20(7-6-19(18)13-23)24(28)25-14-22(27)16-26-11-10-17-4-2-3-5-21(17)15-26;1-33(31,32)28-9-6-17(13-28)10-20-11-22(26-16-25-20)23(30)24-12-21(29)15-27-8-7-18-4-2-3-5-19(18)14-27;28-18(14-27-10-7-16-3-1-2-4-17(16)13-27)12-24-22(29)20-11-21(26-15-25-20)30-19-5-8-23-9-6-19;27-18(14-26-8-5-16-3-1-2-4-17(16)13-26)12-23-22(28)20-11-21(25-15-24-20)30-19-6-9-29-10-7-19;1-27-19-6-7-20-17(10-19)11-21(28-20)22(26)23-12-18(25)14-24-9-8-15-4-2-3-5-16(15)13-24/h3-9,18,28,36H,10-17,19-22H2,1-2H3,(H,30,37);2-8,13,24-25,31-32H,9-12,14-19H2,1H3,(H,27,33);2-5,8,12,16,23-24,32H,6-7,9-11,13-15,17-18H2,1H3,(H,27,28);2-6,9,13,18,23,29H,7-8,10-12,14-17H2,1H3,(H,26,30);2-9,12-13,22,27H,10-11,14-16H2,1H3,(H,25,28);2-5,11,16-17,21,29H,6-10,12-15H2,1H3,(H,24,30);1-4,11,15,18-19,23,28H,5-10,12-14H2,(H,24,29);1-4,11,15,18-19,27H,5-10,12-14H2,(H,23,28);2-7,10-11,18,25H,8-9,12-14H2,1H3,(H,23,26)/t;;24-;18?,23-;22-;17?,21-;3*18-/m..0000000/s1
InChIKeyIUTJHZTWZHQUNR-ICSJOXLISA-N
MW3887.93 g/mol
LogP14.96
Rot. Bonds67

About 3-[[4-[2-[acetyl(methyl)amino]ethyl]piperazin-1-yl]methyl]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]benzamide;(4S)-1-[2-[(1-acetylpiperidin-4-yl)amino]-4-pyridinyl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[3-(hydroxymethyl)-4-methylpiperazin-1-yl]methyl]benzamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-methoxy-1-benzofuran-2-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-methoxynaphthalene-2-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[(1-methylpyrrolidin-3-yl)methyl]pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[(1-methylsulfonylpyrrolidin-3-yl)methyl]pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(oxan-4-yloxy)pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-piperidin-4-yloxypyrimidine-4-carboxamide

3-[[4-[2-[acetyl(methyl)amino]ethyl]piperazin-1-yl]methyl]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]benzamide;(4S)-1-[2-[(1-acetylpiperidin-4-yl)amino]-4-pyridinyl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[3-(hydroxymethyl)-4-methylpiperazin-1-yl]methyl]benzamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-methoxy-1-benzofuran-2-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-methoxynaphthalene-2-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[(1-methylpyrrolidin-3-yl)methyl]pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[(1-methylsulfonylpyrrolidin-3-yl)methyl]pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(oxan-4-yloxy)pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-piperidin-4-yloxypyrimidine-4-carboxamide (PubChem CID 158811602) has the molecular formula C218H281N35O29S and a molecular weight of 3887.93 g/mol. Its IUPAC name is 3-[[4-[2-[acetyl(methyl)amino]ethyl]piperazin-1-yl]methyl]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]benzamide;(4S)-1-[2-[(1-acetylpiperidin-4-yl)amino]-4-pyridinyl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[3-(hydroxymethyl)-4-methylpiperazin-1-yl]methyl]benzamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-methoxy-1-benzofuran-2-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-methoxynaphthalene-2-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[(1-methylpyrrolidin-3-yl)methyl]pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[(1-methylsulfonylpyrrolidin-3-yl)methyl]pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(oxan-4-yloxy)pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-piperidin-4-yloxypyrimidine-4-carboxamide.

Molecular Properties

Compound Name3-[[4-[2-[acetyl(methyl)amino]ethyl]piperazin-1-yl]methyl]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]benzamide;(4S)-1-[2-[(1-acetylpiperidin-4-yl)amino]-4-pyridinyl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[3-(hydroxymethyl)-4-methylpiperazin-1-yl]methyl]benzamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-methoxy-1-benzofuran-2-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-methoxynaphthalene-2-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[(1-methylpyrrolidin-3-yl)methyl]pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[(1-methylsulfonylpyrrolidin-3-yl)methyl]pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(oxan-4-yloxy)pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-piperidin-4-yloxypyrimidine-4-carboxamide
PubChem CID158811602
Molecular FormulaC218H281N35O29S
Molecular Weight3887.93 g/mol
Exact Mass3885.13
IUPAC Name3-[[4-[2-[acetyl(methyl)amino]ethyl]piperazin-1-yl]methyl]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]benzamide;(4S)-1-[2-[(1-acetylpiperidin-4-yl)amino]-4-pyridinyl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[3-(hydroxymethyl)-4-methylpiperazin-1-yl]methyl]benzamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-methoxy-1-benzofuran-2-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-methoxynaphthalene-2-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[(1-methylpyrrolidin-3-yl)methyl]pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[(1-methylsulfonylpyrrolidin-3-yl)methyl]pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(oxan-4-yloxy)pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-piperidin-4-yloxypyrimidine-4-carboxamide
SMILESCC(=O)N(C)CCN1CCN(Cc2cccc(C(=O)NCC(O)CN3CCc4ccccc4C3)c2)CC1.CC(=O)N1CCC(Nc2cc(C(=O)CC[C@H](O)CN3CCc4ccccc4C3)ccn2)CC1.CN1CCC(Cc2cc(C(=O)NC[C@H](O)CN3CCc4ccccc4C3)ccn2)C1.CN1CCN(Cc2cccc(C(=O)NCC(O)CN3CCc4ccccc4C3)c2)CC1CO.COc1ccc2cc(C(=O)NC[C@H](O)CN3CCc4ccccc4C3)ccc2c1.COc1ccc2oc(C(=O)NC[C@H](O)CN3CCc4ccccc4C3)cc2c1.CS(=O)(=O)N1CCC(Cc2cc(C(=O)NC[C@H](O)CN3CCc4ccccc4C3)ncn2)C1.O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1cc(OC2CCNCC2)ncn1.O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1cc(OC2CCOCC2)ncn1
InChIInChI=1S/C29H41N5O3.C26H36N4O3.C26H34N4O3.C24H32N4O2.C24H26N2O3.C23H31N5O4S.C22H29N5O3.C22H28N4O4.C22H24N2O4/c1-23(35)31(2)12-13-32-14-16-33(17-15-32)20-24-6-5-9-26(18-24)29(37)30-19-28(36)22-34-11-10-25-7-3-4-8-27(25)21-34;1-28-11-12-30(17-24(28)19-31)15-20-5-4-8-22(13-20)26(33)27-14-25(32)18-29-10-9-21-6-2-3-7-23(21)16-29;1-19(31)30-14-10-23(11-15-30)28-26-16-21(8-12-27-26)25(33)7-6-24(32)18-29-13-9-20-4-2-3-5-22(20)17-29;1-27-10-7-18(15-27)12-22-13-20(6-9-25-22)24(30)26-14-23(29)17-28-11-8-19-4-2-3-5-21(19)16-28;1-29-23-9-8-18-12-20(7-6-19(18)13-23)24(28)25-14-22(27)16-26-11-10-17-4-2-3-5-21(17)15-26;1-33(31,32)28-9-6-17(13-28)10-20-11-22(26-16-25-20)23(30)24-12-21(29)15-27-8-7-18-4-2-3-5-19(18)14-27;28-18(14-27-10-7-16-3-1-2-4-17(16)13-27)12-24-22(29)20-11-21(26-15-25-20)30-19-5-8-23-9-6-19;27-18(14-26-8-5-16-3-1-2-4-17(16)13-26)12-23-22(28)20-11-21(25-15-24-20)30-19-6-9-29-10-7-19;1-27-19-6-7-20-17(10-19)11-21(28-20)22(26)23-12-18(25)14-24-9-8-15-4-2-3-5-16(15)13-24/h3-9,18,28,36H,10-17,19-22H2,1-2H3,(H,30,37);2-8,13,24-25,31-32H,9-12,14-19H2,1H3,(H,27,33);2-5,8,12,16,23-24,32H,6-7,9-11,13-15,17-18H2,1H3,(H,27,28);2-6,9,13,18,23,29H,7-8,10-12,14-17H2,1H3,(H,26,30);2-9,12-13,22,27H,10-11,14-16H2,1H3,(H,25,28);2-5,11,16-17,21,29H,6-10,12-15H2,1H3,(H,24,30);1-4,11,15,18-19,23,28H,5-10,12-14H2,(H,24,29);1-4,11,15,18-19,27H,5-10,12-14H2,(H,23,28);2-7,10-11,18,25H,8-9,12-14H2,1H3,(H,23,26)/t;;24-;18?,23-;22-;17?,21-;3*18-/m..0000000/s1
InChIKeyIUTJHZTWZHQUNR-ICSJOXLISA-N
XLogP14.96
TPSA762.00 Ų
H-Bond Donors20
H-Bond Acceptors53
Rotatable Bonds67
Heavy Atoms283
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003887.93
LogP ≤ 514.96
H-Bond Donors ≤ 520
H-Bond Acceptors ≤ 1053

Analyze 3-[[4-[2-[acetyl(methyl)amino]ethyl]piperazin-1-yl]methyl]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]benzamide;(4S)-1-[2-[(1-acetylpiperidin-4-yl)amino]-4-pyridinyl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[3-(hydroxymethyl)-4-methylpiperazin-1-yl]methyl]benzamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-methoxy-1-benzofuran-2-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-methoxynaphthalene-2-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[(1-methylpyrrolidin-3-yl)methyl]pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[(1-methylsulfonylpyrrolidin-3-yl)methyl]pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(oxan-4-yloxy)pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-piperidin-4-yloxypyrimidine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[2-[acetyl(methyl)amino]ethyl]piperazin-1-yl]methyl]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]benzamide;(4S)-1-[2-[(1-acetylpiperidin-4-yl)amino]-4-pyridinyl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[3-(hydroxymethyl)-4-methylpiperazin-1-yl]methyl]benzamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-methoxy-1-benzofuran-2-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-methoxynaphthalene-2-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[(1-methylpyrrolidin-3-yl)methyl]pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[(1-methylsulfonylpyrrolidin-3-yl)methyl]pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(oxan-4-yloxy)pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-piperidin-4-yloxypyrimidine-4-carboxamide?
The IUPAC name of 3-[[4-[2-[acetyl(methyl)amino]ethyl]piperazin-1-yl]methyl]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]benzamide;(4S)-1-[2-[(1-acetylpiperidin-4-yl)amino]-4-pyridinyl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[3-(hydroxymethyl)-4-methylpiperazin-1-yl]methyl]benzamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-methoxy-1-benzofuran-2-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-methoxynaphthalene-2-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[(1-methylpyrrolidin-3-yl)methyl]pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[(1-methylsulfonylpyrrolidin-3-yl)methyl]pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(oxan-4-yloxy)pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-piperidin-4-yloxypyrimidine-4-carboxamide (CID 158811602) is 3-[[4-[2-[acetyl(methyl)amino]ethyl]piperazin-1-yl]methyl]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]benzamide;(4S)-1-[2-[(1-acetylpiperidin-4-yl)amino]-4-pyridinyl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[3-(hydroxymethyl)-4-methylpiperazin-1-yl]methyl]benzamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-methoxy-1-benzofuran-2-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-methoxynaphthalene-2-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[(1-methylpyrrolidin-3-yl)methyl]pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[(1-methylsulfonylpyrrolidin-3-yl)methyl]pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(oxan-4-yloxy)pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-piperidin-4-yloxypyrimidine-4-carboxamide.
What is the SMILES notation for 3-[[4-[2-[acetyl(methyl)amino]ethyl]piperazin-1-yl]methyl]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]benzamide;(4S)-1-[2-[(1-acetylpiperidin-4-yl)amino]-4-pyridinyl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[3-(hydroxymethyl)-4-methylpiperazin-1-yl]methyl]benzamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-methoxy-1-benzofuran-2-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-methoxynaphthalene-2-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[(1-methylpyrrolidin-3-yl)methyl]pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[(1-methylsulfonylpyrrolidin-3-yl)methyl]pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(oxan-4-yloxy)pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-piperidin-4-yloxypyrimidine-4-carboxamide?
The canonical SMILES for 3-[[4-[2-[acetyl(methyl)amino]ethyl]piperazin-1-yl]methyl]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]benzamide;(4S)-1-[2-[(1-acetylpiperidin-4-yl)amino]-4-pyridinyl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[3-(hydroxymethyl)-4-methylpiperazin-1-yl]methyl]benzamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-methoxy-1-benzofuran-2-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-methoxynaphthalene-2-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[(1-methylpyrrolidin-3-yl)methyl]pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[(1-methylsulfonylpyrrolidin-3-yl)methyl]pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(oxan-4-yloxy)pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-piperidin-4-yloxypyrimidine-4-carboxamide is CC(=O)N(C)CCN1CCN(Cc2cccc(C(=O)NCC(O)CN3CCc4ccccc4C3)c2)CC1.CC(=O)N1CCC(Nc2cc(C(=O)CC[C@H](O)CN3CCc4ccccc4C3)ccn2)CC1.CN1CCC(Cc2cc(C(=O)NC[C@H](O)CN3CCc4ccccc4C3)ccn2)C1.CN1CCN(Cc2cccc(C(=O)NCC(O)CN3CCc4ccccc4C3)c2)CC1CO.COc1ccc2cc(C(=O)NC[C@H](O)CN3CCc4ccccc4C3)ccc2c1.COc1ccc2oc(C(=O)NC[C@H](O)CN3CCc4ccccc4C3)cc2c1.CS(=O)(=O)N1CCC(Cc2cc(C(=O)NC[C@H](O)CN3CCc4ccccc4C3)ncn2)C1.O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1cc(OC2CCNCC2)ncn1.O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1cc(OC2CCOCC2)ncn1.
What is the InChIKey of 3-[[4-[2-[acetyl(methyl)amino]ethyl]piperazin-1-yl]methyl]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]benzamide;(4S)-1-[2-[(1-acetylpiperidin-4-yl)amino]-4-pyridinyl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[3-(hydroxymethyl)-4-methylpiperazin-1-yl]methyl]benzamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-methoxy-1-benzofuran-2-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-methoxynaphthalene-2-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[(1-methylpyrrolidin-3-yl)methyl]pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[(1-methylsulfonylpyrrolidin-3-yl)methyl]pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(oxan-4-yloxy)pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-piperidin-4-yloxypyrimidine-4-carboxamide?
The InChIKey is IUTJHZTWZHQUNR-ICSJOXLISA-N. The full InChI is InChI=1S/C29H41N5O3.C26H36N4O3.C26H34N4O3.C24H32N4O2.C24H26N2O3.C23H31N5O4S.C22H29N5O3.C22H28N4O4.C22H24N2O4/c1-23(35)31(2)12-13-32-14-16-33(17-15-32)20-24-6-5-9-26(18-24)29(37)30-19-28(36)22-34-11-10-25-7-3-4-8-27(25)21-34;1-28-11-12-30(17-24(28)19-31)15-20-5-4-8-22(13-20)26(33)27-14-25(32)18-29-10-9-21-6-2-3-7-23(21)16-29;1-19(31)30-14-10-23(11-15-30)28-26-16-21(8-12-27-26)25(33)7-6-24(32)18-29-13-9-20-4-2-3-5-22(20)17-29;1-27-10-7-18(15-27)12-22-13-20(6-9-25-22)24(30)26-14-23(29)17-28-11-8-19-4-2-3-5-21(19)16-28;1-29-23-9-8-18-12-20(7-6-19(18)13-23)24(28)25-14-22(27)16-26-11-10-17-4-2-3-5-21(17)15-26;1-33(31,32)28-9-6-17(13-28)10-20-11-22(26-16-25-20)23(30)24-12-21(29)15-27-8-7-18-4-2-3-5-19(18)14-27;28-18(14-27-10-7-16-3-1-2-4-17(16)13-27)12-24-22(29)20-11-21(26-15-25-20)30-19-5-8-23-9-6-19;27-18(14-26-8-5-16-3-1-2-4-17(16)13-26)12-23-22(28)20-11-21(25-15-24-20)30-19-6-9-29-10-7-19;1-27-19-6-7-20-17(10-19)11-21(28-20)22(26)23-12-18(25)14-24-9-8-15-4-2-3-5-16(15)13-24/h3-9,18,28,36H,10-17,19-22H2,1-2H3,(H,30,37);2-8,13,24-25,31-32H,9-12,14-19H2,1H3,(H,27,33);2-5,8,12,16,23-24,32H,6-7,9-11,13-15,17-18H2,1H3,(H,27,28);2-6,9,13,18,23,29H,7-8,10-12,14-17H2,1H3,(H,26,30);2-9,12-13,22,27H,10-11,14-16H2,1H3,(H,25,28);2-5,11,16-17,21,29H,6-10,12-15H2,1H3,(H,24,30);1-4,11,15,18-19,23,28H,5-10,12-14H2,(H,24,29);1-4,11,15,18-19,27H,5-10,12-14H2,(H,23,28);2-7,10-11,18,25H,8-9,12-14H2,1H3,(H,23,26)/t;;24-;18?,23-;22-;17?,21-;3*18-/m..0000000/s1.
What are the key properties of 3-[[4-[2-[acetyl(methyl)amino]ethyl]piperazin-1-yl]methyl]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]benzamide;(4S)-1-[2-[(1-acetylpiperidin-4-yl)amino]-4-pyridinyl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[3-(hydroxymethyl)-4-methylpiperazin-1-yl]methyl]benzamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-methoxy-1-benzofuran-2-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-methoxynaphthalene-2-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[(1-methylpyrrolidin-3-yl)methyl]pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[(1-methylsulfonylpyrrolidin-3-yl)methyl]pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(oxan-4-yloxy)pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-piperidin-4-yloxypyrimidine-4-carboxamide?
3-[[4-[2-[acetyl(methyl)amino]ethyl]piperazin-1-yl]methyl]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]benzamide;(4S)-1-[2-[(1-acetylpiperidin-4-yl)amino]-4-pyridinyl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[3-(hydroxymethyl)-4-methylpiperazin-1-yl]methyl]benzamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-methoxy-1-benzofuran-2-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-methoxynaphthalene-2-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[(1-methylpyrrolidin-3-yl)methyl]pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[(1-methylsulfonylpyrrolidin-3-yl)methyl]pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(oxan-4-yloxy)pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-piperidin-4-yloxypyrimidine-4-carboxamide has a molecular weight of 3887.93 g/mol, XLogP of 14.96, 67 rotatable bonds, 20 hydrogen bond donors, and 53 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[2-[acetyl(methyl)amino]ethyl]piperazin-1-yl]methyl]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]benzamide;(4S)-1-[2-[(1-acetylpiperidin-4-yl)amino]-4-pyridinyl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[3-(hydroxymethyl)-4-methylpiperazin-1-yl]methyl]benzamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-methoxy-1-benzofuran-2-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-methoxynaphthalene-2-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[(1-methylpyrrolidin-3-yl)methyl]pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[(1-methylsulfonylpyrrolidin-3-yl)methyl]pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(oxan-4-yloxy)pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-piperidin-4-yloxypyrimidine-4-carboxamide is sourced from PubChem (CID 158811602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).