C215H231N31O25 — CID 158697982
benzyl 3-[4-[3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]propanoate;benzyl 2-[4-[5-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-2H-pyrrol-3-yl]phenyl]acetate;benzyl 3-[4-[3-[[4-(2-morpholin-4-ylethoxy)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]propanoate;benzyl 3-[4-[3-[[4-(3-pyrrolidin-1-ylpropoxy)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]propanoate;4-(2-morpholin-4-ylethoxy)-N-[5-[4-(3-oxoheptyl)phenyl]-1H-pyrazol-3-yl]benzamide;phenyl N-[2-methyl-4-[3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]carbamate;phenyl 2-[4-[5-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-2H-pyrrol-3-yl]phenyl]acetate (PubChem CID 158697982) has the molecular formula C215H231N31O25 and a molecular weight of 3649.40 g/mol. Its IUPAC name is benzyl 3-[4-[3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]propanoate;benzyl 2-[4-[5-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-2H-pyrrol-3-yl]phenyl]acetate;benzyl 3-[4-[3-[[4-(2-morpholin-4-ylethoxy)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]propanoate;benzyl 3-[4-[3-[[4-(3-pyrrolidin-1-ylpropoxy)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]propanoate;4-(2-morpholin-4-ylethoxy)-N-[5-[4-(3-oxoheptyl)phenyl]-1H-pyrazol-3-yl]benzamide;phenyl N-[2-methyl-4-[3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]carbamate;phenyl 2-[4-[5-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-2H-pyrrol-3-yl]phenyl]acetate.
| Compound Name | benzyl 3-[4-[3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]propanoate;benzyl 2-[4-[5-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-2H-pyrrol-3-yl]phenyl]acetate;benzyl 3-[4-[3-[[4-(2-morpholin-4-ylethoxy)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]propanoate;benzyl 3-[4-[3-[[4-(3-pyrrolidin-1-ylpropoxy)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]propanoate;4-(2-morpholin-4-ylethoxy)-N-[5-[4-(3-oxoheptyl)phenyl]-1H-pyrazol-3-yl]benzamide;phenyl N-[2-methyl-4-[3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]carbamate;phenyl 2-[4-[5-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-2H-pyrrol-3-yl]phenyl]acetate |
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| PubChem CID | 158697982 |
| Molecular Formula | C215H231N31O25 |
| Molecular Weight | 3649.40 g/mol |
| Exact Mass | 3646.78 |
| IUPAC Name | benzyl 3-[4-[3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]propanoate;benzyl 2-[4-[5-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-2H-pyrrol-3-yl]phenyl]acetate;benzyl 3-[4-[3-[[4-(2-morpholin-4-ylethoxy)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]propanoate;benzyl 3-[4-[3-[[4-(3-pyrrolidin-1-ylpropoxy)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]propanoate;4-(2-morpholin-4-ylethoxy)-N-[5-[4-(3-oxoheptyl)phenyl]-1H-pyrazol-3-yl]benzamide;phenyl N-[2-methyl-4-[3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]carbamate;phenyl 2-[4-[5-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-2H-pyrrol-3-yl]phenyl]acetate |
| SMILES | CCCCC(=O)CCc1ccc(-c2cc(NC(=O)c3ccc(OCCN4CCOCC4)cc3)n[nH]2)cc1.CN1CCN(c2ccc(C(=O)NC3=NCC(c4ccc(CC(=O)OCc5ccccc5)cc4)=C3)cc2)CC1.CN1CCN(c2ccc(C(=O)NC3=NCC(c4ccc(CC(=O)Oc5ccccc5)cc4)=C3)cc2)CC1.CN1CCN(c2ccc(C(=O)Nc3cc(-c4ccc(CCC(=O)OCc5ccccc5)cc4)[nH]n3)cc2)CC1.Cc1cc(-c2cc(NC(=O)c3ccc(N4CCN(C)CC4)cc3)n[nH]2)ccc1NC(=O)Oc1ccccc1.O=C(CCc1ccc(-c2cc(NC(=O)c3ccc(OCCCN4CCCC4)cc3)n[nH]2)cc1)OCc1ccccc1.O=C(CCc1ccc(-c2cc(NC(=O)c3ccc(OCCN4CCOCC4)cc3)n[nH]2)cc1)OCc1ccccc1 |
| InChI | InChI=1S/C33H36N4O4.C32H34N4O5.C31H33N5O3.C31H32N4O3.C30H30N4O3.C29H30N6O3.C29H36N4O4/c38-32(41-24-26-7-2-1-3-8-26)18-11-25-9-12-27(13-10-25)30-23-31(36-35-30)34-33(39)28-14-16-29(17-15-28)40-22-6-21-37-19-4-5-20-37;37-31(41-23-25-4-2-1-3-5-25)15-8-24-6-9-26(10-7-24)29-22-30(35-34-29)33-32(38)27-11-13-28(14-12-27)40-21-18-36-16-19-39-20-17-36;1-35-17-19-36(20-18-35)27-14-12-26(13-15-27)31(38)32-29-21-28(33-34-29)25-10-7-23(8-11-25)9-16-30(37)39-22-24-5-3-2-4-6-24;1-34-15-17-35(18-16-34)28-13-11-26(12-14-28)31(37)33-29-20-27(21-32-29)25-9-7-23(8-10-25)19-30(36)38-22-24-5-3-2-4-6-24;1-33-15-17-34(18-16-33)26-13-11-24(12-14-26)30(36)32-28-20-25(21-31-28)23-9-7-22(8-10-23)19-29(35)37-27-5-3-2-4-6-27;1-20-18-22(10-13-25(20)30-29(37)38-24-6-4-3-5-7-24)26-19-27(33-32-26)31-28(36)21-8-11-23(12-9-21)35-16-14-34(2)15-17-35;1-2-3-4-25(34)12-7-22-5-8-23(9-6-22)27-21-28(32-31-27)30-29(35)24-10-13-26(14-11-24)37-20-17-33-15-18-36-19-16-33/h1-3,7-10,12-17,23H,4-6,11,18-22,24H2,(H2,34,35,36,39);1-7,9-14,22H,8,15-21,23H2,(H2,33,34,35,38);2-8,10-15,21H,9,16-20,22H2,1H3,(H2,32,33,34,38);2-14,20H,15-19,21-22H2,1H3,(H,32,33,37);2-14,20H,15-19,21H2,1H3,(H,31,32,36);3-13,18-19H,14-17H2,1-2H3,(H,30,37)(H2,31,32,33,36);5-6,8-11,13-14,21H,2-4,7,12,15-20H2,1H3,(H2,30,31,32,35) |
| InChIKey | IHELFWYRWCRCNC-UHFFFAOYSA-N |
| XLogP | 32.84 |
| TPSA | 640.51 Ų |
| H-Bond Donors | 13 |
| H-Bond Acceptors | 43 |
| Rotatable Bonds | 66 |
| Heavy Atoms | 271 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3649.40 |
| LogP ≤ 5 | 32.84 |
| H-Bond Donors ≤ 5 | 13 |
| H-Bond Acceptors ≤ 10 | 43 |
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'} |
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