3-[[4-(2-acetamidoethyl)piperazin-1-yl]methyl]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(1,1-dioxo-1,4-thiazinan-4-yl)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-methoxy-5-[(4-methylpiperazin-1-yl)methyl]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[1-(4-methylpiperazin-1-yl)ethyl]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(1-methylsulfonylpyrrolidin-3-yl)oxybenzamide;bis(N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[4-(4-oxopentyl)piperazin-1-yl]methyl]benzamide);N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[4-(2-oxopropyl)piperazin-1-yl]methyl]benzamide

C237H321N35O28S2 — CID 158625959

IUPAC3-[[4-(2-acetamidoethyl)piperazin-1-yl]methyl]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(1,1-dioxo-1,4-thiazinan-4-yl)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-methoxy-5-[(4-methylpiperazin-1-yl)methyl]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[1-(4-methylpiperazin-1-yl)ethyl]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(1-methylsulfonylpyrrolidin-3-yl)oxybenzamide;bis(N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[4-(4-oxopentyl)piperazin-1-yl]methyl]benzamide);N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[4-(2-oxopropyl)piperazin-1-yl]methyl]benzamide
SMILESCC(=O)CCCN1CCN(Cc2cccc(C(=O)NCC(O)CN3CCc4ccccc4C3)c2)CC1.CC(=O)CCCN1CCN(Cc2cccc(C(=O)NCC(O)CN3CCc4ccccc4C3)c2)CC1.CC(=O)CN1CCN(Cc2cccc(C(=O)NCC(O)CN3CCc4ccccc4C3)c2)CC1.CC(=O)NCCN1CCN(Cc2cccc(C(=O)NCC(O)CN3CCc4ccccc4C3)c2)CC1.CC(c1cccc(C(=O)NCC(O)CN2CCc3ccccc3C2)c1)N1CCN(C)CC1.CN1CCN(Cc2ccc(C(=O)NCC(O)CN3CCc4ccccc4C3)cc2)CC1.COc1cc(CN2CCN(C)CC2)cc(C(=O)NCC(O)CN2CCc3ccccc3C2)c1.CS(=O)(=O)N1CCC(Oc2cccc(C(=O)NCC(O)CN3CCc4ccccc4C3)c2)C1.O=C(NCC(O)CN1CCc2ccccc2C1)c1cccc(N2CCS(=O)(=O)CC2)c1
InChIInChI=1S/2C29H40N4O3.C28H39N5O3.C27H36N4O3.C26H36N4O3.C26H36N4O2.C25H34N4O2.C24H31N3O5S.C23H29N3O4S/c2*1-23(34)6-5-12-31-14-16-32(17-15-31)20-24-7-4-10-26(18-24)29(36)30-19-28(35)22-33-13-11-25-8-2-3-9-27(25)21-33;1-22(34)29-10-12-31-13-15-32(16-14-31)19-23-5-4-8-25(17-23)28(36)30-18-27(35)21-33-11-9-24-6-2-3-7-26(24)20-33;1-21(32)17-29-11-13-30(14-12-29)18-22-5-4-8-24(15-22)27(34)28-16-26(33)20-31-10-9-23-6-2-3-7-25(23)19-31;1-28-9-11-29(12-10-28)17-20-13-23(15-25(14-20)33-2)26(32)27-16-24(31)19-30-8-7-21-5-3-4-6-22(21)18-30;1-20(30-14-12-28(2)13-15-30)22-8-5-9-23(16-22)26(32)27-17-25(31)19-29-11-10-21-6-3-4-7-24(21)18-29;1-27-12-14-28(15-13-27)17-20-6-8-22(9-7-20)25(31)26-16-24(30)19-29-11-10-21-4-2-3-5-23(21)18-29;1-33(30,31)27-12-10-23(17-27)32-22-8-4-7-19(13-22)24(29)25-14-21(28)16-26-11-9-18-5-2-3-6-20(18)15-26;27-22(17-25-9-8-18-4-1-2-5-20(18)16-25)15-24-23(28)19-6-3-7-21(14-19)26-10-12-31(29,30)13-11-26/h2*2-4,7-10,18,28,35H,5-6,11-17,19-22H2,1H3,(H,30,36);2-8,17,27,35H,9-16,18-21H2,1H3,(H,29,34)(H,30,36);2-8,15,26,33H,9-14,16-20H2,1H3,(H,28,34);3-6,13-15,24,31H,7-12,16-19H2,1-2H3,(H,27,32);3-9,16,20,25,31H,10-15,17-19H2,1-2H3,(H,27,32);2-9,24,30H,10-19H2,1H3,(H,26,31);2-8,13,21,23,28H,9-12,14-17H2,1H3,(H,25,29);1-7,14,22,27H,8-13,15-17H2,(H,24,28)
InChIKeyHYPAQPHSLGETRE-UHFFFAOYSA-N
MW4172.53 g/mol
LogP14.91
Rot. Bonds77

About 3-[[4-(2-acetamidoethyl)piperazin-1-yl]methyl]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(1,1-dioxo-1,4-thiazinan-4-yl)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-methoxy-5-[(4-methylpiperazin-1-yl)methyl]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[1-(4-methylpiperazin-1-yl)ethyl]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(1-methylsulfonylpyrrolidin-3-yl)oxybenzamide;bis(N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[4-(4-oxopentyl)piperazin-1-yl]methyl]benzamide);N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[4-(2-oxopropyl)piperazin-1-yl]methyl]benzamide

3-[[4-(2-acetamidoethyl)piperazin-1-yl]methyl]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(1,1-dioxo-1,4-thiazinan-4-yl)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-methoxy-5-[(4-methylpiperazin-1-yl)methyl]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[1-(4-methylpiperazin-1-yl)ethyl]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(1-methylsulfonylpyrrolidin-3-yl)oxybenzamide;bis(N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[4-(4-oxopentyl)piperazin-1-yl]methyl]benzamide);N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[4-(2-oxopropyl)piperazin-1-yl]methyl]benzamide (PubChem CID 158625959) has the molecular formula C237H321N35O28S2 and a molecular weight of 4172.53 g/mol. Its IUPAC name is 3-[[4-(2-acetamidoethyl)piperazin-1-yl]methyl]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(1,1-dioxo-1,4-thiazinan-4-yl)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-methoxy-5-[(4-methylpiperazin-1-yl)methyl]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[1-(4-methylpiperazin-1-yl)ethyl]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(1-methylsulfonylpyrrolidin-3-yl)oxybenzamide;bis(N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[4-(4-oxopentyl)piperazin-1-yl]methyl]benzamide);N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[4-(2-oxopropyl)piperazin-1-yl]methyl]benzamide.

Molecular Properties

Compound Name3-[[4-(2-acetamidoethyl)piperazin-1-yl]methyl]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(1,1-dioxo-1,4-thiazinan-4-yl)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-methoxy-5-[(4-methylpiperazin-1-yl)methyl]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[1-(4-methylpiperazin-1-yl)ethyl]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(1-methylsulfonylpyrrolidin-3-yl)oxybenzamide;bis(N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[4-(4-oxopentyl)piperazin-1-yl]methyl]benzamide);N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[4-(2-oxopropyl)piperazin-1-yl]methyl]benzamide
PubChem CID158625959
Molecular FormulaC237H321N35O28S2
Molecular Weight4172.53 g/mol
Exact Mass4169.42
IUPAC Name3-[[4-(2-acetamidoethyl)piperazin-1-yl]methyl]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(1,1-dioxo-1,4-thiazinan-4-yl)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-methoxy-5-[(4-methylpiperazin-1-yl)methyl]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[1-(4-methylpiperazin-1-yl)ethyl]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(1-methylsulfonylpyrrolidin-3-yl)oxybenzamide;bis(N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[4-(4-oxopentyl)piperazin-1-yl]methyl]benzamide);N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[4-(2-oxopropyl)piperazin-1-yl]methyl]benzamide
SMILESCC(=O)CCCN1CCN(Cc2cccc(C(=O)NCC(O)CN3CCc4ccccc4C3)c2)CC1.CC(=O)CCCN1CCN(Cc2cccc(C(=O)NCC(O)CN3CCc4ccccc4C3)c2)CC1.CC(=O)CN1CCN(Cc2cccc(C(=O)NCC(O)CN3CCc4ccccc4C3)c2)CC1.CC(=O)NCCN1CCN(Cc2cccc(C(=O)NCC(O)CN3CCc4ccccc4C3)c2)CC1.CC(c1cccc(C(=O)NCC(O)CN2CCc3ccccc3C2)c1)N1CCN(C)CC1.CN1CCN(Cc2ccc(C(=O)NCC(O)CN3CCc4ccccc4C3)cc2)CC1.COc1cc(CN2CCN(C)CC2)cc(C(=O)NCC(O)CN2CCc3ccccc3C2)c1.CS(=O)(=O)N1CCC(Oc2cccc(C(=O)NCC(O)CN3CCc4ccccc4C3)c2)C1.O=C(NCC(O)CN1CCc2ccccc2C1)c1cccc(N2CCS(=O)(=O)CC2)c1
InChIInChI=1S/2C29H40N4O3.C28H39N5O3.C27H36N4O3.C26H36N4O3.C26H36N4O2.C25H34N4O2.C24H31N3O5S.C23H29N3O4S/c2*1-23(34)6-5-12-31-14-16-32(17-15-31)20-24-7-4-10-26(18-24)29(36)30-19-28(35)22-33-13-11-25-8-2-3-9-27(25)21-33;1-22(34)29-10-12-31-13-15-32(16-14-31)19-23-5-4-8-25(17-23)28(36)30-18-27(35)21-33-11-9-24-6-2-3-7-26(24)20-33;1-21(32)17-29-11-13-30(14-12-29)18-22-5-4-8-24(15-22)27(34)28-16-26(33)20-31-10-9-23-6-2-3-7-25(23)19-31;1-28-9-11-29(12-10-28)17-20-13-23(15-25(14-20)33-2)26(32)27-16-24(31)19-30-8-7-21-5-3-4-6-22(21)18-30;1-20(30-14-12-28(2)13-15-30)22-8-5-9-23(16-22)26(32)27-17-25(31)19-29-11-10-21-6-3-4-7-24(21)18-29;1-27-12-14-28(15-13-27)17-20-6-8-22(9-7-20)25(31)26-16-24(30)19-29-11-10-21-4-2-3-5-23(21)18-29;1-33(30,31)27-12-10-23(17-27)32-22-8-4-7-19(13-22)24(29)25-14-21(28)16-26-11-9-18-5-2-3-6-20(18)15-26;27-22(17-25-9-8-18-4-1-2-5-20(18)16-25)15-24-23(28)19-6-3-7-21(14-19)26-10-12-31(29,30)13-11-26/h2*2-4,7-10,18,28,35H,5-6,11-17,19-22H2,1H3,(H,30,36);2-8,17,27,35H,9-16,18-21H2,1H3,(H,29,34)(H,30,36);2-8,15,26,33H,9-14,16-20H2,1H3,(H,28,34);3-6,13-15,24,31H,7-12,16-19H2,1-2H3,(H,27,32);3-9,16,20,25,31H,10-15,17-19H2,1-2H3,(H,27,32);2-9,24,30H,10-19H2,1H3,(H,26,31);2-8,13,21,23,28H,9-12,14-17H2,1H3,(H,25,29);1-7,14,22,27H,8-13,15-17H2,(H,24,28)
InChIKeyHYPAQPHSLGETRE-UHFFFAOYSA-N
XLogP14.91
TPSA692.02 Ų
H-Bond Donors19
H-Bond Acceptors52
Rotatable Bonds77
Heavy Atoms302
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004172.53
LogP ≤ 514.91
H-Bond Donors ≤ 519
H-Bond Acceptors ≤ 1052

Analyze 3-[[4-(2-acetamidoethyl)piperazin-1-yl]methyl]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(1,1-dioxo-1,4-thiazinan-4-yl)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-methoxy-5-[(4-methylpiperazin-1-yl)methyl]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[1-(4-methylpiperazin-1-yl)ethyl]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(1-methylsulfonylpyrrolidin-3-yl)oxybenzamide;bis(N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[4-(4-oxopentyl)piperazin-1-yl]methyl]benzamide);N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[4-(2-oxopropyl)piperazin-1-yl]methyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2-acetamidoethyl)piperazin-1-yl]methyl]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(1,1-dioxo-1,4-thiazinan-4-yl)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-methoxy-5-[(4-methylpiperazin-1-yl)methyl]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[1-(4-methylpiperazin-1-yl)ethyl]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(1-methylsulfonylpyrrolidin-3-yl)oxybenzamide;bis(N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[4-(4-oxopentyl)piperazin-1-yl]methyl]benzamide);N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[4-(2-oxopropyl)piperazin-1-yl]methyl]benzamide?
The IUPAC name of 3-[[4-(2-acetamidoethyl)piperazin-1-yl]methyl]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(1,1-dioxo-1,4-thiazinan-4-yl)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-methoxy-5-[(4-methylpiperazin-1-yl)methyl]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[1-(4-methylpiperazin-1-yl)ethyl]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(1-methylsulfonylpyrrolidin-3-yl)oxybenzamide;bis(N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[4-(4-oxopentyl)piperazin-1-yl]methyl]benzamide);N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[4-(2-oxopropyl)piperazin-1-yl]methyl]benzamide (CID 158625959) is 3-[[4-(2-acetamidoethyl)piperazin-1-yl]methyl]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(1,1-dioxo-1,4-thiazinan-4-yl)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-methoxy-5-[(4-methylpiperazin-1-yl)methyl]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[1-(4-methylpiperazin-1-yl)ethyl]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(1-methylsulfonylpyrrolidin-3-yl)oxybenzamide;bis(N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[4-(4-oxopentyl)piperazin-1-yl]methyl]benzamide);N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[4-(2-oxopropyl)piperazin-1-yl]methyl]benzamide.
What is the SMILES notation for 3-[[4-(2-acetamidoethyl)piperazin-1-yl]methyl]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(1,1-dioxo-1,4-thiazinan-4-yl)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-methoxy-5-[(4-methylpiperazin-1-yl)methyl]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[1-(4-methylpiperazin-1-yl)ethyl]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(1-methylsulfonylpyrrolidin-3-yl)oxybenzamide;bis(N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[4-(4-oxopentyl)piperazin-1-yl]methyl]benzamide);N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[4-(2-oxopropyl)piperazin-1-yl]methyl]benzamide?
The canonical SMILES for 3-[[4-(2-acetamidoethyl)piperazin-1-yl]methyl]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(1,1-dioxo-1,4-thiazinan-4-yl)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-methoxy-5-[(4-methylpiperazin-1-yl)methyl]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[1-(4-methylpiperazin-1-yl)ethyl]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(1-methylsulfonylpyrrolidin-3-yl)oxybenzamide;bis(N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[4-(4-oxopentyl)piperazin-1-yl]methyl]benzamide);N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[4-(2-oxopropyl)piperazin-1-yl]methyl]benzamide is CC(=O)CCCN1CCN(Cc2cccc(C(=O)NCC(O)CN3CCc4ccccc4C3)c2)CC1.CC(=O)CCCN1CCN(Cc2cccc(C(=O)NCC(O)CN3CCc4ccccc4C3)c2)CC1.CC(=O)CN1CCN(Cc2cccc(C(=O)NCC(O)CN3CCc4ccccc4C3)c2)CC1.CC(=O)NCCN1CCN(Cc2cccc(C(=O)NCC(O)CN3CCc4ccccc4C3)c2)CC1.CC(c1cccc(C(=O)NCC(O)CN2CCc3ccccc3C2)c1)N1CCN(C)CC1.CN1CCN(Cc2ccc(C(=O)NCC(O)CN3CCc4ccccc4C3)cc2)CC1.COc1cc(CN2CCN(C)CC2)cc(C(=O)NCC(O)CN2CCc3ccccc3C2)c1.CS(=O)(=O)N1CCC(Oc2cccc(C(=O)NCC(O)CN3CCc4ccccc4C3)c2)C1.O=C(NCC(O)CN1CCc2ccccc2C1)c1cccc(N2CCS(=O)(=O)CC2)c1.
What is the InChIKey of 3-[[4-(2-acetamidoethyl)piperazin-1-yl]methyl]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(1,1-dioxo-1,4-thiazinan-4-yl)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-methoxy-5-[(4-methylpiperazin-1-yl)methyl]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[1-(4-methylpiperazin-1-yl)ethyl]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(1-methylsulfonylpyrrolidin-3-yl)oxybenzamide;bis(N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[4-(4-oxopentyl)piperazin-1-yl]methyl]benzamide);N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[4-(2-oxopropyl)piperazin-1-yl]methyl]benzamide?
The InChIKey is HYPAQPHSLGETRE-UHFFFAOYSA-N. The full InChI is InChI=1S/2C29H40N4O3.C28H39N5O3.C27H36N4O3.C26H36N4O3.C26H36N4O2.C25H34N4O2.C24H31N3O5S.C23H29N3O4S/c2*1-23(34)6-5-12-31-14-16-32(17-15-31)20-24-7-4-10-26(18-24)29(36)30-19-28(35)22-33-13-11-25-8-2-3-9-27(25)21-33;1-22(34)29-10-12-31-13-15-32(16-14-31)19-23-5-4-8-25(17-23)28(36)30-18-27(35)21-33-11-9-24-6-2-3-7-26(24)20-33;1-21(32)17-29-11-13-30(14-12-29)18-22-5-4-8-24(15-22)27(34)28-16-26(33)20-31-10-9-23-6-2-3-7-25(23)19-31;1-28-9-11-29(12-10-28)17-20-13-23(15-25(14-20)33-2)26(32)27-16-24(31)19-30-8-7-21-5-3-4-6-22(21)18-30;1-20(30-14-12-28(2)13-15-30)22-8-5-9-23(16-22)26(32)27-17-25(31)19-29-11-10-21-6-3-4-7-24(21)18-29;1-27-12-14-28(15-13-27)17-20-6-8-22(9-7-20)25(31)26-16-24(30)19-29-11-10-21-4-2-3-5-23(21)18-29;1-33(30,31)27-12-10-23(17-27)32-22-8-4-7-19(13-22)24(29)25-14-21(28)16-26-11-9-18-5-2-3-6-20(18)15-26;27-22(17-25-9-8-18-4-1-2-5-20(18)16-25)15-24-23(28)19-6-3-7-21(14-19)26-10-12-31(29,30)13-11-26/h2*2-4,7-10,18,28,35H,5-6,11-17,19-22H2,1H3,(H,30,36);2-8,17,27,35H,9-16,18-21H2,1H3,(H,29,34)(H,30,36);2-8,15,26,33H,9-14,16-20H2,1H3,(H,28,34);3-6,13-15,24,31H,7-12,16-19H2,1-2H3,(H,27,32);3-9,16,20,25,31H,10-15,17-19H2,1-2H3,(H,27,32);2-9,24,30H,10-19H2,1H3,(H,26,31);2-8,13,21,23,28H,9-12,14-17H2,1H3,(H,25,29);1-7,14,22,27H,8-13,15-17H2,(H,24,28).
What are the key properties of 3-[[4-(2-acetamidoethyl)piperazin-1-yl]methyl]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(1,1-dioxo-1,4-thiazinan-4-yl)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-methoxy-5-[(4-methylpiperazin-1-yl)methyl]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[1-(4-methylpiperazin-1-yl)ethyl]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(1-methylsulfonylpyrrolidin-3-yl)oxybenzamide;bis(N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[4-(4-oxopentyl)piperazin-1-yl]methyl]benzamide);N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[4-(2-oxopropyl)piperazin-1-yl]methyl]benzamide?
3-[[4-(2-acetamidoethyl)piperazin-1-yl]methyl]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(1,1-dioxo-1,4-thiazinan-4-yl)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-methoxy-5-[(4-methylpiperazin-1-yl)methyl]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[1-(4-methylpiperazin-1-yl)ethyl]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(1-methylsulfonylpyrrolidin-3-yl)oxybenzamide;bis(N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[4-(4-oxopentyl)piperazin-1-yl]methyl]benzamide);N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[4-(2-oxopropyl)piperazin-1-yl]methyl]benzamide has a molecular weight of 4172.53 g/mol, XLogP of 14.91, 77 rotatable bonds, 19 hydrogen bond donors, and 52 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(2-acetamidoethyl)piperazin-1-yl]methyl]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(1,1-dioxo-1,4-thiazinan-4-yl)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-methoxy-5-[(4-methylpiperazin-1-yl)methyl]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[1-(4-methylpiperazin-1-yl)ethyl]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(1-methylsulfonylpyrrolidin-3-yl)oxybenzamide;bis(N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[4-(4-oxopentyl)piperazin-1-yl]methyl]benzamide);N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[4-(2-oxopropyl)piperazin-1-yl]methyl]benzamide is sourced from PubChem (CID 158625959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).