C210H224N34O27 — CID 158283816
ethyl 3-[4-[3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]propanoate;phenyl 3-[4-[3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]propanoate;phenyl 3-[4-[3-[[4-(2-morpholin-4-ylethoxy)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]propanoate;phenyl 3-[4-[3-[[4-(2-pyrrolidin-1-ylethoxy)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]propanoate;pyridin-3-ylmethyl 3-[4-[3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]propanoate;pyridin-3-ylmethyl 3-[4-[3-[[4-(2-morpholin-4-ylethoxy)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]propanoate;pyridin-3-ylmethyl 3-[4-[3-[[4-(2-pyrrolidin-1-ylethoxy)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]propanoate (PubChem CID 158283816) has the molecular formula C210H224N34O27 and a molecular weight of 3656.31 g/mol. Its IUPAC name is ethyl 3-[4-[3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]propanoate;phenyl 3-[4-[3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]propanoate;phenyl 3-[4-[3-[[4-(2-morpholin-4-ylethoxy)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]propanoate;phenyl 3-[4-[3-[[4-(2-pyrrolidin-1-ylethoxy)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]propanoate;pyridin-3-ylmethyl 3-[4-[3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]propanoate;pyridin-3-ylmethyl 3-[4-[3-[[4-(2-morpholin-4-ylethoxy)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]propanoate;pyridin-3-ylmethyl 3-[4-[3-[[4-(2-pyrrolidin-1-ylethoxy)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]propanoate.
| Compound Name | ethyl 3-[4-[3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]propanoate;phenyl 3-[4-[3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]propanoate;phenyl 3-[4-[3-[[4-(2-morpholin-4-ylethoxy)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]propanoate;phenyl 3-[4-[3-[[4-(2-pyrrolidin-1-ylethoxy)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]propanoate;pyridin-3-ylmethyl 3-[4-[3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]propanoate;pyridin-3-ylmethyl 3-[4-[3-[[4-(2-morpholin-4-ylethoxy)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]propanoate;pyridin-3-ylmethyl 3-[4-[3-[[4-(2-pyrrolidin-1-ylethoxy)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]propanoate |
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| PubChem CID | 158283816 |
| Molecular Formula | C210H224N34O27 |
| Molecular Weight | 3656.31 g/mol |
| Exact Mass | 3653.72 |
| IUPAC Name | ethyl 3-[4-[3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]propanoate;phenyl 3-[4-[3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]propanoate;phenyl 3-[4-[3-[[4-(2-morpholin-4-ylethoxy)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]propanoate;phenyl 3-[4-[3-[[4-(2-pyrrolidin-1-ylethoxy)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]propanoate;pyridin-3-ylmethyl 3-[4-[3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]propanoate;pyridin-3-ylmethyl 3-[4-[3-[[4-(2-morpholin-4-ylethoxy)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]propanoate;pyridin-3-ylmethyl 3-[4-[3-[[4-(2-pyrrolidin-1-ylethoxy)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]propanoate |
| SMILES | CCOC(=O)CCc1ccc(-c2cc(NC(=O)c3ccc(N4CCN(C)CC4)cc3)n[nH]2)cc1.CN1CCN(c2ccc(C(=O)Nc3cc(-c4ccc(CCC(=O)OCc5cccnc5)cc4)[nH]n3)cc2)CC1.CN1CCN(c2ccc(C(=O)Nc3cc(-c4ccc(CCC(=O)Oc5ccccc5)cc4)[nH]n3)cc2)CC1.O=C(CCc1ccc(-c2cc(NC(=O)c3ccc(OCCN4CCCC4)cc3)n[nH]2)cc1)OCc1cccnc1.O=C(CCc1ccc(-c2cc(NC(=O)c3ccc(OCCN4CCCC4)cc3)n[nH]2)cc1)Oc1ccccc1.O=C(CCc1ccc(-c2cc(NC(=O)c3ccc(OCCN4CCOCC4)cc3)n[nH]2)cc1)OCc1cccnc1.O=C(CCc1ccc(-c2cc(NC(=O)c3ccc(OCCN4CCOCC4)cc3)n[nH]2)cc1)Oc1ccccc1 |
| InChI | InChI=1S/C31H33N5O5.C31H33N5O4.C31H32N4O5.C31H32N4O4.C30H32N6O3.C30H31N5O3.C26H31N5O3/c37-30(41-22-24-2-1-13-32-21-24)12-5-23-3-6-25(7-4-23)28-20-29(35-34-28)33-31(38)26-8-10-27(11-9-26)40-19-16-36-14-17-39-18-15-36;37-30(40-22-24-4-3-15-32-21-24)14-7-23-5-8-25(9-6-23)28-20-29(35-34-28)33-31(38)26-10-12-27(13-11-26)39-19-18-36-16-1-2-17-36;36-30(40-27-4-2-1-3-5-27)15-8-23-6-9-24(10-7-23)28-22-29(34-33-28)32-31(37)25-11-13-26(14-12-25)39-21-18-35-16-19-38-20-17-35;36-30(39-27-6-2-1-3-7-27)17-10-23-8-11-24(12-9-23)28-22-29(34-33-28)32-31(37)25-13-15-26(16-14-25)38-21-20-35-18-4-5-19-35;1-35-15-17-36(18-16-35)26-11-9-25(10-12-26)30(38)32-28-19-27(33-34-28)24-7-4-22(5-8-24)6-13-29(37)39-21-23-3-2-14-31-20-23;1-34-17-19-35(20-18-34)25-14-12-24(13-15-25)30(37)31-28-21-27(32-33-28)23-10-7-22(8-11-23)9-16-29(36)38-26-5-3-2-4-6-26;1-3-34-25(32)13-6-19-4-7-20(8-5-19)23-18-24(29-28-23)27-26(33)21-9-11-22(12-10-21)31-16-14-30(2)15-17-31/h1-4,6-11,13,20-21H,5,12,14-19,22H2,(H2,33,34,35,38);3-6,8-13,15,20-21H,1-2,7,14,16-19,22H2,(H2,33,34,35,38);1-7,9-14,22H,8,15-21H2,(H2,32,33,34,37);1-3,6-9,11-16,22H,4-5,10,17-21H2,(H2,32,33,34,37);2-5,7-12,14,19-20H,6,13,15-18,21H2,1H3,(H2,32,33,34,38);2-8,10-15,21H,9,16-20H2,1H3,(H2,31,32,33,37);4-5,7-12,18H,3,6,13-17H2,1-2H3,(H2,27,28,29,33) |
| InChIKey | GKNHFOHLFRPLOY-UHFFFAOYSA-N |
| XLogP | 31.25 |
| TPSA | 715.01 Ų |
| H-Bond Donors | 14 |
| H-Bond Acceptors | 47 |
| Rotatable Bonds | 71 |
| Heavy Atoms | 271 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3656.31 |
| LogP ≤ 5 | 31.25 |
| H-Bond Donors ≤ 5 | 14 |
| H-Bond Acceptors ≤ 10 | 47 |
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'} |
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