3-[2-[[4-[(1H-benzimidazol-2-ylmethylamino)methyl]phenyl]methyl-[2-(pyridin-2-ylmethylamino)ethyl]amino]ethylamino]-3-pyridin-2-ylpropan-1-ol;N'-[[4-[(1H-benzimidazol-2-ylmethylamino)methyl]phenyl]methyl]-N-(pyridin-2-ylmethyl)-N'-[2-(pyridin-2-ylmethylamino)ethyl]ethane-1,2-diamine;3-[[4-[[bis[2-(pyridin-2-ylmethylamino)ethyl]amino]methyl]phenyl]methylamino]-1-(3-chlorophenyl)propan-1-ol;3-[[4-[[bis[2-(pyridin-2-ylmethylamino)ethyl]amino]methyl]phenyl]methylamino]-1-(3-phenylmethoxyphenyl)propan-1-ol;N'-[[4-[[3-(3-chlorophenyl)propylamino]methyl]phenyl]methyl]-N-(pyridin-2-ylmethyl)-N'-[2-(pyridin-2-ylmethylamino)ethyl]ethane-1,2-diamine;N'-[2-[ethyl(pyridin-2-ylmethyl)amino]ethyl]-N'-[[4-[[2-(7-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]methyl]-N-(pyridin-2-ylmethyl)ethane-1,2-diamine;3-[2-[[4-[[2-(7-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]methyl-[2-(pyridin-2-ylmethylamino)ethyl]amino]ethylamino]-3-pyridin-2-ylpropan-1-ol

C246H304Cl2N48O5 — CID 157418091

IUPAC3-[2-[[4-[(1H-benzimidazol-2-ylmethylamino)methyl]phenyl]methyl-[2-(pyridin-2-ylmethylamino)ethyl]amino]ethylamino]-3-pyridin-2-ylpropan-1-ol;N'-[[4-[(1H-benzimidazol-2-ylmethylamino)methyl]phenyl]methyl]-N-(pyridin-2-ylmethyl)-N'-[2-(pyridin-2-ylmethylamino)ethyl]ethane-1,2-diamine;3-[[4-[[bis[2-(pyridin-2-ylmethylamino)ethyl]amino]methyl]phenyl]methylamino]-1-(3-chlorophenyl)propan-1-ol;3-[[4-[[bis[2-(pyridin-2-ylmethylamino)ethyl]amino]methyl]phenyl]methylamino]-1-(3-phenylmethoxyphenyl)propan-1-ol;N'-[[4-[[3-(3-chlorophenyl)propylamino]methyl]phenyl]methyl]-N-(pyridin-2-ylmethyl)-N'-[2-(pyridin-2-ylmethylamino)ethyl]ethane-1,2-diamine;N'-[2-[ethyl(pyridin-2-ylmethyl)amino]ethyl]-N'-[[4-[[2-(7-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]methyl]-N-(pyridin-2-ylmethyl)ethane-1,2-diamine;3-[2-[[4-[[2-(7-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]methyl-[2-(pyridin-2-ylmethylamino)ethyl]amino]ethylamino]-3-pyridin-2-ylpropan-1-ol
SMILESCCN(CCN(CCNCc1ccccn1)Cc1ccc(CNCCc2c[nH]c3c(C)cccc23)cc1)Cc1ccccn1.Cc1cccc2c(CCNCc3ccc(CN(CCNCc4ccccn4)CCNC(CCO)c4ccccn4)cc3)c[nH]c12.Clc1cccc(CCCNCc2ccc(CN(CCNCc3ccccn3)CCNCc3ccccn3)cc2)c1.OC(CCNCc1ccc(CN(CCNCc2ccccn2)CCNCc2ccccn2)cc1)c1cccc(Cl)c1.OC(CCNCc1ccc(CN(CCNCc2ccccn2)CCNCc2ccccn2)cc1)c1cccc(OCc2ccccc2)c1.OCCC(NCCN(CCNCc1ccccn1)Cc1ccc(CNCc2nc3ccccc3[nH]2)cc1)c1ccccn1.c1ccc(CNCCN(CCNCc2ccccn2)Cc2ccc(CNCc3nc4ccccc4[nH]3)cc2)nc1
InChIInChI=1S/C40H48N6O2.C37H47N7O.C37H47N7.C34H42N8O.C33H41ClN6O.C33H41ClN6.C32H38N8/c47-40(36-11-8-14-39(27-36)48-32-35-9-2-1-3-10-35)19-22-41-28-33-15-17-34(18-16-33)31-46(25-23-42-29-37-12-4-6-20-44-37)26-24-43-30-38-13-5-7-21-45-38;1-29-7-6-9-34-32(26-43-37(29)34)15-19-38-25-30-11-13-31(14-12-30)28-44(22-20-39-27-33-8-2-4-17-40-33)23-21-42-36(16-24-45)35-10-3-5-18-41-35;1-3-43(29-35-11-5-7-19-41-35)23-24-44(22-21-39-27-34-10-4-6-18-40-34)28-32-15-13-31(14-16-32)25-38-20-17-33-26-42-37-30(2)9-8-12-36(33)37;43-22-15-31(30-8-4-6-17-38-30)39-19-21-42(20-18-35-24-29-7-3-5-16-37-29)26-28-13-11-27(12-14-28)23-36-25-34-40-32-9-1-2-10-33(32)41-34;34-30-7-5-6-29(22-30)33(41)14-17-35-23-27-10-12-28(13-11-27)26-40(20-18-36-24-31-8-1-3-15-38-31)21-19-37-25-32-9-2-4-16-39-32;34-31-9-5-7-28(23-31)8-6-16-35-24-29-12-14-30(15-13-29)27-40(21-19-36-25-32-10-1-3-17-38-32)22-20-37-26-33-11-2-4-18-39-33;1-2-10-31-30(9-1)38-32(39-31)24-35-21-26-11-13-27(14-12-26)25-40(19-17-33-22-28-7-3-5-15-36-28)20-18-34-23-29-8-4-6-16-37-29/h1-18,20-21,27,40-43,47H,19,22-26,28-32H2;2-14,17-18,26,36,38-39,42-43,45H,15-16,19-25,27-28H2,1H3;4-16,18-19,26,38-39,42H,3,17,20-25,27-29H2,1-2H3;1-14,16-17,31,35-36,39,43H,15,18-26H2,(H,40,41);1-13,15-16,22,33,35-37,41H,14,17-21,23-26H2;1-5,7,9-15,17-18,23,35-37H,6,8,16,19-22,24-27H2;1-16,33-35H,17-25H2,(H,38,39)
InChIKeyBPBWILNUKOWOND-UHFFFAOYSA-N
MW4084.37 g/mol
LogP34.20
Rot. Bonds128

About 3-[2-[[4-[(1H-benzimidazol-2-ylmethylamino)methyl]phenyl]methyl-[2-(pyridin-2-ylmethylamino)ethyl]amino]ethylamino]-3-pyridin-2-ylpropan-1-ol;N'-[[4-[(1H-benzimidazol-2-ylmethylamino)methyl]phenyl]methyl]-N-(pyridin-2-ylmethyl)-N'-[2-(pyridin-2-ylmethylamino)ethyl]ethane-1,2-diamine;3-[[4-[[bis[2-(pyridin-2-ylmethylamino)ethyl]amino]methyl]phenyl]methylamino]-1-(3-chlorophenyl)propan-1-ol;3-[[4-[[bis[2-(pyridin-2-ylmethylamino)ethyl]amino]methyl]phenyl]methylamino]-1-(3-phenylmethoxyphenyl)propan-1-ol;N'-[[4-[[3-(3-chlorophenyl)propylamino]methyl]phenyl]methyl]-N-(pyridin-2-ylmethyl)-N'-[2-(pyridin-2-ylmethylamino)ethyl]ethane-1,2-diamine;N'-[2-[ethyl(pyridin-2-ylmethyl)amino]ethyl]-N'-[[4-[[2-(7-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]methyl]-N-(pyridin-2-ylmethyl)ethane-1,2-diamine;3-[2-[[4-[[2-(7-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]methyl-[2-(pyridin-2-ylmethylamino)ethyl]amino]ethylamino]-3-pyridin-2-ylpropan-1-ol

3-[2-[[4-[(1H-benzimidazol-2-ylmethylamino)methyl]phenyl]methyl-[2-(pyridin-2-ylmethylamino)ethyl]amino]ethylamino]-3-pyridin-2-ylpropan-1-ol;N'-[[4-[(1H-benzimidazol-2-ylmethylamino)methyl]phenyl]methyl]-N-(pyridin-2-ylmethyl)-N'-[2-(pyridin-2-ylmethylamino)ethyl]ethane-1,2-diamine;3-[[4-[[bis[2-(pyridin-2-ylmethylamino)ethyl]amino]methyl]phenyl]methylamino]-1-(3-chlorophenyl)propan-1-ol;3-[[4-[[bis[2-(pyridin-2-ylmethylamino)ethyl]amino]methyl]phenyl]methylamino]-1-(3-phenylmethoxyphenyl)propan-1-ol;N'-[[4-[[3-(3-chlorophenyl)propylamino]methyl]phenyl]methyl]-N-(pyridin-2-ylmethyl)-N'-[2-(pyridin-2-ylmethylamino)ethyl]ethane-1,2-diamine;N'-[2-[ethyl(pyridin-2-ylmethyl)amino]ethyl]-N'-[[4-[[2-(7-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]methyl]-N-(pyridin-2-ylmethyl)ethane-1,2-diamine;3-[2-[[4-[[2-(7-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]methyl-[2-(pyridin-2-ylmethylamino)ethyl]amino]ethylamino]-3-pyridin-2-ylpropan-1-ol (PubChem CID 157418091) has the molecular formula C246H304Cl2N48O5 and a molecular weight of 4084.37 g/mol. Its IUPAC name is 3-[2-[[4-[(1H-benzimidazol-2-ylmethylamino)methyl]phenyl]methyl-[2-(pyridin-2-ylmethylamino)ethyl]amino]ethylamino]-3-pyridin-2-ylpropan-1-ol;N'-[[4-[(1H-benzimidazol-2-ylmethylamino)methyl]phenyl]methyl]-N-(pyridin-2-ylmethyl)-N'-[2-(pyridin-2-ylmethylamino)ethyl]ethane-1,2-diamine;3-[[4-[[bis[2-(pyridin-2-ylmethylamino)ethyl]amino]methyl]phenyl]methylamino]-1-(3-chlorophenyl)propan-1-ol;3-[[4-[[bis[2-(pyridin-2-ylmethylamino)ethyl]amino]methyl]phenyl]methylamino]-1-(3-phenylmethoxyphenyl)propan-1-ol;N'-[[4-[[3-(3-chlorophenyl)propylamino]methyl]phenyl]methyl]-N-(pyridin-2-ylmethyl)-N'-[2-(pyridin-2-ylmethylamino)ethyl]ethane-1,2-diamine;N'-[2-[ethyl(pyridin-2-ylmethyl)amino]ethyl]-N'-[[4-[[2-(7-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]methyl]-N-(pyridin-2-ylmethyl)ethane-1,2-diamine;3-[2-[[4-[[2-(7-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]methyl-[2-(pyridin-2-ylmethylamino)ethyl]amino]ethylamino]-3-pyridin-2-ylpropan-1-ol.

Molecular Properties

Compound Name3-[2-[[4-[(1H-benzimidazol-2-ylmethylamino)methyl]phenyl]methyl-[2-(pyridin-2-ylmethylamino)ethyl]amino]ethylamino]-3-pyridin-2-ylpropan-1-ol;N'-[[4-[(1H-benzimidazol-2-ylmethylamino)methyl]phenyl]methyl]-N-(pyridin-2-ylmethyl)-N'-[2-(pyridin-2-ylmethylamino)ethyl]ethane-1,2-diamine;3-[[4-[[bis[2-(pyridin-2-ylmethylamino)ethyl]amino]methyl]phenyl]methylamino]-1-(3-chlorophenyl)propan-1-ol;3-[[4-[[bis[2-(pyridin-2-ylmethylamino)ethyl]amino]methyl]phenyl]methylamino]-1-(3-phenylmethoxyphenyl)propan-1-ol;N'-[[4-[[3-(3-chlorophenyl)propylamino]methyl]phenyl]methyl]-N-(pyridin-2-ylmethyl)-N'-[2-(pyridin-2-ylmethylamino)ethyl]ethane-1,2-diamine;N'-[2-[ethyl(pyridin-2-ylmethyl)amino]ethyl]-N'-[[4-[[2-(7-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]methyl]-N-(pyridin-2-ylmethyl)ethane-1,2-diamine;3-[2-[[4-[[2-(7-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]methyl-[2-(pyridin-2-ylmethylamino)ethyl]amino]ethylamino]-3-pyridin-2-ylpropan-1-ol
PubChem CID157418091
Molecular FormulaC246H304Cl2N48O5
Molecular Weight4084.37 g/mol
Exact Mass4080.44
IUPAC Name3-[2-[[4-[(1H-benzimidazol-2-ylmethylamino)methyl]phenyl]methyl-[2-(pyridin-2-ylmethylamino)ethyl]amino]ethylamino]-3-pyridin-2-ylpropan-1-ol;N'-[[4-[(1H-benzimidazol-2-ylmethylamino)methyl]phenyl]methyl]-N-(pyridin-2-ylmethyl)-N'-[2-(pyridin-2-ylmethylamino)ethyl]ethane-1,2-diamine;3-[[4-[[bis[2-(pyridin-2-ylmethylamino)ethyl]amino]methyl]phenyl]methylamino]-1-(3-chlorophenyl)propan-1-ol;3-[[4-[[bis[2-(pyridin-2-ylmethylamino)ethyl]amino]methyl]phenyl]methylamino]-1-(3-phenylmethoxyphenyl)propan-1-ol;N'-[[4-[[3-(3-chlorophenyl)propylamino]methyl]phenyl]methyl]-N-(pyridin-2-ylmethyl)-N'-[2-(pyridin-2-ylmethylamino)ethyl]ethane-1,2-diamine;N'-[2-[ethyl(pyridin-2-ylmethyl)amino]ethyl]-N'-[[4-[[2-(7-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]methyl]-N-(pyridin-2-ylmethyl)ethane-1,2-diamine;3-[2-[[4-[[2-(7-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]methyl-[2-(pyridin-2-ylmethylamino)ethyl]amino]ethylamino]-3-pyridin-2-ylpropan-1-ol
SMILESCCN(CCN(CCNCc1ccccn1)Cc1ccc(CNCCc2c[nH]c3c(C)cccc23)cc1)Cc1ccccn1.Cc1cccc2c(CCNCc3ccc(CN(CCNCc4ccccn4)CCNC(CCO)c4ccccn4)cc3)c[nH]c12.Clc1cccc(CCCNCc2ccc(CN(CCNCc3ccccn3)CCNCc3ccccn3)cc2)c1.OC(CCNCc1ccc(CN(CCNCc2ccccn2)CCNCc2ccccn2)cc1)c1cccc(Cl)c1.OC(CCNCc1ccc(CN(CCNCc2ccccn2)CCNCc2ccccn2)cc1)c1cccc(OCc2ccccc2)c1.OCCC(NCCN(CCNCc1ccccn1)Cc1ccc(CNCc2nc3ccccc3[nH]2)cc1)c1ccccn1.c1ccc(CNCCN(CCNCc2ccccn2)Cc2ccc(CNCc3nc4ccccc4[nH]3)cc2)nc1
InChIInChI=1S/C40H48N6O2.C37H47N7O.C37H47N7.C34H42N8O.C33H41ClN6O.C33H41ClN6.C32H38N8/c47-40(36-11-8-14-39(27-36)48-32-35-9-2-1-3-10-35)19-22-41-28-33-15-17-34(18-16-33)31-46(25-23-42-29-37-12-4-6-20-44-37)26-24-43-30-38-13-5-7-21-45-38;1-29-7-6-9-34-32(26-43-37(29)34)15-19-38-25-30-11-13-31(14-12-30)28-44(22-20-39-27-33-8-2-4-17-40-33)23-21-42-36(16-24-45)35-10-3-5-18-41-35;1-3-43(29-35-11-5-7-19-41-35)23-24-44(22-21-39-27-34-10-4-6-18-40-34)28-32-15-13-31(14-16-32)25-38-20-17-33-26-42-37-30(2)9-8-12-36(33)37;43-22-15-31(30-8-4-6-17-38-30)39-19-21-42(20-18-35-24-29-7-3-5-16-37-29)26-28-13-11-27(12-14-28)23-36-25-34-40-32-9-1-2-10-33(32)41-34;34-30-7-5-6-29(22-30)33(41)14-17-35-23-27-10-12-28(13-11-27)26-40(20-18-36-24-31-8-1-3-15-38-31)21-19-37-25-32-9-2-4-16-39-32;34-31-9-5-7-28(23-31)8-6-16-35-24-29-12-14-30(15-13-29)27-40(21-19-36-25-32-10-1-3-17-38-32)22-20-37-26-33-11-2-4-18-39-33;1-2-10-31-30(9-1)38-32(39-31)24-35-21-26-11-13-27(14-12-26)25-40(19-17-33-22-28-7-3-5-15-36-28)20-18-34-23-29-8-4-6-16-37-29/h1-18,20-21,27,40-43,47H,19,22-26,28-32H2;2-14,17-18,26,36,38-39,42-43,45H,15-16,19-25,27-28H2,1H3;4-16,18-19,26,38-39,42H,3,17,20-25,27-29H2,1-2H3;1-14,16-17,31,35-36,39,43H,15,18-26H2,(H,40,41);1-13,15-16,22,33,35-37,41H,14,17-21,23-26H2;1-5,7,9-15,17-18,23,35-37H,6,8,16,19-22,24-27H2;1-16,33-35H,17-25H2,(H,38,39)
InChIKeyBPBWILNUKOWOND-UHFFFAOYSA-N
XLogP34.20
TPSA626.07 Ų
H-Bond Donors28
H-Bond Acceptors49
Rotatable Bonds128
Heavy Atoms301
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004084.37
LogP ≤ 534.20
H-Bond Donors ≤ 528
H-Bond Acceptors ≤ 1049

Computed Properties (RDKit)

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

Analyze 3-[2-[[4-[(1H-benzimidazol-2-ylmethylamino)methyl]phenyl]methyl-[2-(pyridin-2-ylmethylamino)ethyl]amino]ethylamino]-3-pyridin-2-ylpropan-1-ol;N'-[[4-[(1H-benzimidazol-2-ylmethylamino)methyl]phenyl]methyl]-N-(pyridin-2-ylmethyl)-N'-[2-(pyridin-2-ylmethylamino)ethyl]ethane-1,2-diamine;3-[[4-[[bis[2-(pyridin-2-ylmethylamino)ethyl]amino]methyl]phenyl]methylamino]-1-(3-chlorophenyl)propan-1-ol;3-[[4-[[bis[2-(pyridin-2-ylmethylamino)ethyl]amino]methyl]phenyl]methylamino]-1-(3-phenylmethoxyphenyl)propan-1-ol;N'-[[4-[[3-(3-chlorophenyl)propylamino]methyl]phenyl]methyl]-N-(pyridin-2-ylmethyl)-N'-[2-(pyridin-2-ylmethylamino)ethyl]ethane-1,2-diamine;N'-[2-[ethyl(pyridin-2-ylmethyl)amino]ethyl]-N'-[[4-[[2-(7-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]methyl]-N-(pyridin-2-ylmethyl)ethane-1,2-diamine;3-[2-[[4-[[2-(7-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]methyl-[2-(pyridin-2-ylmethylamino)ethyl]amino]ethylamino]-3-pyridin-2-ylpropan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[[4-[(1H-benzimidazol-2-ylmethylamino)methyl]phenyl]methyl-[2-(pyridin-2-ylmethylamino)ethyl]amino]ethylamino]-3-pyridin-2-ylpropan-1-ol;N'-[[4-[(1H-benzimidazol-2-ylmethylamino)methyl]phenyl]methyl]-N-(pyridin-2-ylmethyl)-N'-[2-(pyridin-2-ylmethylamino)ethyl]ethane-1,2-diamine;3-[[4-[[bis[2-(pyridin-2-ylmethylamino)ethyl]amino]methyl]phenyl]methylamino]-1-(3-chlorophenyl)propan-1-ol;3-[[4-[[bis[2-(pyridin-2-ylmethylamino)ethyl]amino]methyl]phenyl]methylamino]-1-(3-phenylmethoxyphenyl)propan-1-ol;N'-[[4-[[3-(3-chlorophenyl)propylamino]methyl]phenyl]methyl]-N-(pyridin-2-ylmethyl)-N'-[2-(pyridin-2-ylmethylamino)ethyl]ethane-1,2-diamine;N'-[2-[ethyl(pyridin-2-ylmethyl)amino]ethyl]-N'-[[4-[[2-(7-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]methyl]-N-(pyridin-2-ylmethyl)ethane-1,2-diamine;3-[2-[[4-[[2-(7-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]methyl-[2-(pyridin-2-ylmethylamino)ethyl]amino]ethylamino]-3-pyridin-2-ylpropan-1-ol?
The IUPAC name of 3-[2-[[4-[(1H-benzimidazol-2-ylmethylamino)methyl]phenyl]methyl-[2-(pyridin-2-ylmethylamino)ethyl]amino]ethylamino]-3-pyridin-2-ylpropan-1-ol;N'-[[4-[(1H-benzimidazol-2-ylmethylamino)methyl]phenyl]methyl]-N-(pyridin-2-ylmethyl)-N'-[2-(pyridin-2-ylmethylamino)ethyl]ethane-1,2-diamine;3-[[4-[[bis[2-(pyridin-2-ylmethylamino)ethyl]amino]methyl]phenyl]methylamino]-1-(3-chlorophenyl)propan-1-ol;3-[[4-[[bis[2-(pyridin-2-ylmethylamino)ethyl]amino]methyl]phenyl]methylamino]-1-(3-phenylmethoxyphenyl)propan-1-ol;N'-[[4-[[3-(3-chlorophenyl)propylamino]methyl]phenyl]methyl]-N-(pyridin-2-ylmethyl)-N'-[2-(pyridin-2-ylmethylamino)ethyl]ethane-1,2-diamine;N'-[2-[ethyl(pyridin-2-ylmethyl)amino]ethyl]-N'-[[4-[[2-(7-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]methyl]-N-(pyridin-2-ylmethyl)ethane-1,2-diamine;3-[2-[[4-[[2-(7-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]methyl-[2-(pyridin-2-ylmethylamino)ethyl]amino]ethylamino]-3-pyridin-2-ylpropan-1-ol (CID 157418091) is 3-[2-[[4-[(1H-benzimidazol-2-ylmethylamino)methyl]phenyl]methyl-[2-(pyridin-2-ylmethylamino)ethyl]amino]ethylamino]-3-pyridin-2-ylpropan-1-ol;N'-[[4-[(1H-benzimidazol-2-ylmethylamino)methyl]phenyl]methyl]-N-(pyridin-2-ylmethyl)-N'-[2-(pyridin-2-ylmethylamino)ethyl]ethane-1,2-diamine;3-[[4-[[bis[2-(pyridin-2-ylmethylamino)ethyl]amino]methyl]phenyl]methylamino]-1-(3-chlorophenyl)propan-1-ol;3-[[4-[[bis[2-(pyridin-2-ylmethylamino)ethyl]amino]methyl]phenyl]methylamino]-1-(3-phenylmethoxyphenyl)propan-1-ol;N'-[[4-[[3-(3-chlorophenyl)propylamino]methyl]phenyl]methyl]-N-(pyridin-2-ylmethyl)-N'-[2-(pyridin-2-ylmethylamino)ethyl]ethane-1,2-diamine;N'-[2-[ethyl(pyridin-2-ylmethyl)amino]ethyl]-N'-[[4-[[2-(7-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]methyl]-N-(pyridin-2-ylmethyl)ethane-1,2-diamine;3-[2-[[4-[[2-(7-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]methyl-[2-(pyridin-2-ylmethylamino)ethyl]amino]ethylamino]-3-pyridin-2-ylpropan-1-ol.
What is the SMILES notation for 3-[2-[[4-[(1H-benzimidazol-2-ylmethylamino)methyl]phenyl]methyl-[2-(pyridin-2-ylmethylamino)ethyl]amino]ethylamino]-3-pyridin-2-ylpropan-1-ol;N'-[[4-[(1H-benzimidazol-2-ylmethylamino)methyl]phenyl]methyl]-N-(pyridin-2-ylmethyl)-N'-[2-(pyridin-2-ylmethylamino)ethyl]ethane-1,2-diamine;3-[[4-[[bis[2-(pyridin-2-ylmethylamino)ethyl]amino]methyl]phenyl]methylamino]-1-(3-chlorophenyl)propan-1-ol;3-[[4-[[bis[2-(pyridin-2-ylmethylamino)ethyl]amino]methyl]phenyl]methylamino]-1-(3-phenylmethoxyphenyl)propan-1-ol;N'-[[4-[[3-(3-chlorophenyl)propylamino]methyl]phenyl]methyl]-N-(pyridin-2-ylmethyl)-N'-[2-(pyridin-2-ylmethylamino)ethyl]ethane-1,2-diamine;N'-[2-[ethyl(pyridin-2-ylmethyl)amino]ethyl]-N'-[[4-[[2-(7-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]methyl]-N-(pyridin-2-ylmethyl)ethane-1,2-diamine;3-[2-[[4-[[2-(7-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]methyl-[2-(pyridin-2-ylmethylamino)ethyl]amino]ethylamino]-3-pyridin-2-ylpropan-1-ol?
The canonical SMILES for 3-[2-[[4-[(1H-benzimidazol-2-ylmethylamino)methyl]phenyl]methyl-[2-(pyridin-2-ylmethylamino)ethyl]amino]ethylamino]-3-pyridin-2-ylpropan-1-ol;N'-[[4-[(1H-benzimidazol-2-ylmethylamino)methyl]phenyl]methyl]-N-(pyridin-2-ylmethyl)-N'-[2-(pyridin-2-ylmethylamino)ethyl]ethane-1,2-diamine;3-[[4-[[bis[2-(pyridin-2-ylmethylamino)ethyl]amino]methyl]phenyl]methylamino]-1-(3-chlorophenyl)propan-1-ol;3-[[4-[[bis[2-(pyridin-2-ylmethylamino)ethyl]amino]methyl]phenyl]methylamino]-1-(3-phenylmethoxyphenyl)propan-1-ol;N'-[[4-[[3-(3-chlorophenyl)propylamino]methyl]phenyl]methyl]-N-(pyridin-2-ylmethyl)-N'-[2-(pyridin-2-ylmethylamino)ethyl]ethane-1,2-diamine;N'-[2-[ethyl(pyridin-2-ylmethyl)amino]ethyl]-N'-[[4-[[2-(7-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]methyl]-N-(pyridin-2-ylmethyl)ethane-1,2-diamine;3-[2-[[4-[[2-(7-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]methyl-[2-(pyridin-2-ylmethylamino)ethyl]amino]ethylamino]-3-pyridin-2-ylpropan-1-ol is CCN(CCN(CCNCc1ccccn1)Cc1ccc(CNCCc2c[nH]c3c(C)cccc23)cc1)Cc1ccccn1.Cc1cccc2c(CCNCc3ccc(CN(CCNCc4ccccn4)CCNC(CCO)c4ccccn4)cc3)c[nH]c12.Clc1cccc(CCCNCc2ccc(CN(CCNCc3ccccn3)CCNCc3ccccn3)cc2)c1.OC(CCNCc1ccc(CN(CCNCc2ccccn2)CCNCc2ccccn2)cc1)c1cccc(Cl)c1.OC(CCNCc1ccc(CN(CCNCc2ccccn2)CCNCc2ccccn2)cc1)c1cccc(OCc2ccccc2)c1.OCCC(NCCN(CCNCc1ccccn1)Cc1ccc(CNCc2nc3ccccc3[nH]2)cc1)c1ccccn1.c1ccc(CNCCN(CCNCc2ccccn2)Cc2ccc(CNCc3nc4ccccc4[nH]3)cc2)nc1.
What is the InChIKey of 3-[2-[[4-[(1H-benzimidazol-2-ylmethylamino)methyl]phenyl]methyl-[2-(pyridin-2-ylmethylamino)ethyl]amino]ethylamino]-3-pyridin-2-ylpropan-1-ol;N'-[[4-[(1H-benzimidazol-2-ylmethylamino)methyl]phenyl]methyl]-N-(pyridin-2-ylmethyl)-N'-[2-(pyridin-2-ylmethylamino)ethyl]ethane-1,2-diamine;3-[[4-[[bis[2-(pyridin-2-ylmethylamino)ethyl]amino]methyl]phenyl]methylamino]-1-(3-chlorophenyl)propan-1-ol;3-[[4-[[bis[2-(pyridin-2-ylmethylamino)ethyl]amino]methyl]phenyl]methylamino]-1-(3-phenylmethoxyphenyl)propan-1-ol;N'-[[4-[[3-(3-chlorophenyl)propylamino]methyl]phenyl]methyl]-N-(pyridin-2-ylmethyl)-N'-[2-(pyridin-2-ylmethylamino)ethyl]ethane-1,2-diamine;N'-[2-[ethyl(pyridin-2-ylmethyl)amino]ethyl]-N'-[[4-[[2-(7-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]methyl]-N-(pyridin-2-ylmethyl)ethane-1,2-diamine;3-[2-[[4-[[2-(7-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]methyl-[2-(pyridin-2-ylmethylamino)ethyl]amino]ethylamino]-3-pyridin-2-ylpropan-1-ol?
The InChIKey is BPBWILNUKOWOND-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H48N6O2.C37H47N7O.C37H47N7.C34H42N8O.C33H41ClN6O.C33H41ClN6.C32H38N8/c47-40(36-11-8-14-39(27-36)48-32-35-9-2-1-3-10-35)19-22-41-28-33-15-17-34(18-16-33)31-46(25-23-42-29-37-12-4-6-20-44-37)26-24-43-30-38-13-5-7-21-45-38;1-29-7-6-9-34-32(26-43-37(29)34)15-19-38-25-30-11-13-31(14-12-30)28-44(22-20-39-27-33-8-2-4-17-40-33)23-21-42-36(16-24-45)35-10-3-5-18-41-35;1-3-43(29-35-11-5-7-19-41-35)23-24-44(22-21-39-27-34-10-4-6-18-40-34)28-32-15-13-31(14-16-32)25-38-20-17-33-26-42-37-30(2)9-8-12-36(33)37;43-22-15-31(30-8-4-6-17-38-30)39-19-21-42(20-18-35-24-29-7-3-5-16-37-29)26-28-13-11-27(12-14-28)23-36-25-34-40-32-9-1-2-10-33(32)41-34;34-30-7-5-6-29(22-30)33(41)14-17-35-23-27-10-12-28(13-11-27)26-40(20-18-36-24-31-8-1-3-15-38-31)21-19-37-25-32-9-2-4-16-39-32;34-31-9-5-7-28(23-31)8-6-16-35-24-29-12-14-30(15-13-29)27-40(21-19-36-25-32-10-1-3-17-38-32)22-20-37-26-33-11-2-4-18-39-33;1-2-10-31-30(9-1)38-32(39-31)24-35-21-26-11-13-27(14-12-26)25-40(19-17-33-22-28-7-3-5-15-36-28)20-18-34-23-29-8-4-6-16-37-29/h1-18,20-21,27,40-43,47H,19,22-26,28-32H2;2-14,17-18,26,36,38-39,42-43,45H,15-16,19-25,27-28H2,1H3;4-16,18-19,26,38-39,42H,3,17,20-25,27-29H2,1-2H3;1-14,16-17,31,35-36,39,43H,15,18-26H2,(H,40,41);1-13,15-16,22,33,35-37,41H,14,17-21,23-26H2;1-5,7,9-15,17-18,23,35-37H,6,8,16,19-22,24-27H2;1-16,33-35H,17-25H2,(H,38,39).
What are the key properties of 3-[2-[[4-[(1H-benzimidazol-2-ylmethylamino)methyl]phenyl]methyl-[2-(pyridin-2-ylmethylamino)ethyl]amino]ethylamino]-3-pyridin-2-ylpropan-1-ol;N'-[[4-[(1H-benzimidazol-2-ylmethylamino)methyl]phenyl]methyl]-N-(pyridin-2-ylmethyl)-N'-[2-(pyridin-2-ylmethylamino)ethyl]ethane-1,2-diamine;3-[[4-[[bis[2-(pyridin-2-ylmethylamino)ethyl]amino]methyl]phenyl]methylamino]-1-(3-chlorophenyl)propan-1-ol;3-[[4-[[bis[2-(pyridin-2-ylmethylamino)ethyl]amino]methyl]phenyl]methylamino]-1-(3-phenylmethoxyphenyl)propan-1-ol;N'-[[4-[[3-(3-chlorophenyl)propylamino]methyl]phenyl]methyl]-N-(pyridin-2-ylmethyl)-N'-[2-(pyridin-2-ylmethylamino)ethyl]ethane-1,2-diamine;N'-[2-[ethyl(pyridin-2-ylmethyl)amino]ethyl]-N'-[[4-[[2-(7-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]methyl]-N-(pyridin-2-ylmethyl)ethane-1,2-diamine;3-[2-[[4-[[2-(7-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]methyl-[2-(pyridin-2-ylmethylamino)ethyl]amino]ethylamino]-3-pyridin-2-ylpropan-1-ol?
3-[2-[[4-[(1H-benzimidazol-2-ylmethylamino)methyl]phenyl]methyl-[2-(pyridin-2-ylmethylamino)ethyl]amino]ethylamino]-3-pyridin-2-ylpropan-1-ol;N'-[[4-[(1H-benzimidazol-2-ylmethylamino)methyl]phenyl]methyl]-N-(pyridin-2-ylmethyl)-N'-[2-(pyridin-2-ylmethylamino)ethyl]ethane-1,2-diamine;3-[[4-[[bis[2-(pyridin-2-ylmethylamino)ethyl]amino]methyl]phenyl]methylamino]-1-(3-chlorophenyl)propan-1-ol;3-[[4-[[bis[2-(pyridin-2-ylmethylamino)ethyl]amino]methyl]phenyl]methylamino]-1-(3-phenylmethoxyphenyl)propan-1-ol;N'-[[4-[[3-(3-chlorophenyl)propylamino]methyl]phenyl]methyl]-N-(pyridin-2-ylmethyl)-N'-[2-(pyridin-2-ylmethylamino)ethyl]ethane-1,2-diamine;N'-[2-[ethyl(pyridin-2-ylmethyl)amino]ethyl]-N'-[[4-[[2-(7-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]methyl]-N-(pyridin-2-ylmethyl)ethane-1,2-diamine;3-[2-[[4-[[2-(7-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]methyl-[2-(pyridin-2-ylmethylamino)ethyl]amino]ethylamino]-3-pyridin-2-ylpropan-1-ol has a molecular weight of 4084.37 g/mol, XLogP of 34.20, 128 rotatable bonds, 28 hydrogen bond donors, and 49 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[4-[(1H-benzimidazol-2-ylmethylamino)methyl]phenyl]methyl-[2-(pyridin-2-ylmethylamino)ethyl]amino]ethylamino]-3-pyridin-2-ylpropan-1-ol;N'-[[4-[(1H-benzimidazol-2-ylmethylamino)methyl]phenyl]methyl]-N-(pyridin-2-ylmethyl)-N'-[2-(pyridin-2-ylmethylamino)ethyl]ethane-1,2-diamine;3-[[4-[[bis[2-(pyridin-2-ylmethylamino)ethyl]amino]methyl]phenyl]methylamino]-1-(3-chlorophenyl)propan-1-ol;3-[[4-[[bis[2-(pyridin-2-ylmethylamino)ethyl]amino]methyl]phenyl]methylamino]-1-(3-phenylmethoxyphenyl)propan-1-ol;N'-[[4-[[3-(3-chlorophenyl)propylamino]methyl]phenyl]methyl]-N-(pyridin-2-ylmethyl)-N'-[2-(pyridin-2-ylmethylamino)ethyl]ethane-1,2-diamine;N'-[2-[ethyl(pyridin-2-ylmethyl)amino]ethyl]-N'-[[4-[[2-(7-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]methyl]-N-(pyridin-2-ylmethyl)ethane-1,2-diamine;3-[2-[[4-[[2-(7-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]methyl-[2-(pyridin-2-ylmethylamino)ethyl]amino]ethylamino]-3-pyridin-2-ylpropan-1-ol is sourced from PubChem (CID 157418091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).