C172H202Cl5F6N35O16 — CID 158148642
N-[(2R)-3-(4-amino-3-chloro-5-ethylphenyl)-1-oxo-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide;(2S)-2-[(4-amino-3-chloro-5-ethynylphenyl)methyl]-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butane-1,4-dione;(2S)-2-[(4-amino-3-chloro-5-ethynylphenyl)methyl]-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-4-ylpiperidin-1-yl)butane-1,4-dione;N-[(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-oxo-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide;N-[(2R)-3-[3-chloro-4-hydroxy-5-(trifluoromethyl)phenyl]-1-oxo-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide (PubChem CID 158148642) has the molecular formula C172H202Cl5F6N35O16 and a molecular weight of 3306.99 g/mol. Its IUPAC name is N-[(2R)-3-(4-amino-3-chloro-5-ethylphenyl)-1-oxo-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide;(2S)-2-[(4-amino-3-chloro-5-ethynylphenyl)methyl]-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butane-1,4-dione;(2S)-2-[(4-amino-3-chloro-5-ethynylphenyl)methyl]-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-4-ylpiperidin-1-yl)butane-1,4-dione;N-[(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-oxo-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide;N-[(2R)-3-[3-chloro-4-hydroxy-5-(trifluoromethyl)phenyl]-1-oxo-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide.
| Compound Name | N-[(2R)-3-(4-amino-3-chloro-5-ethylphenyl)-1-oxo-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide;(2S)-2-[(4-amino-3-chloro-5-ethynylphenyl)methyl]-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butane-1,4-dione;(2S)-2-[(4-amino-3-chloro-5-ethynylphenyl)methyl]-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-4-ylpiperidin-1-yl)butane-1,4-dione;N-[(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-oxo-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide;N-[(2R)-3-[3-chloro-4-hydroxy-5-(trifluoromethyl)phenyl]-1-oxo-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide |
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| PubChem CID | 158148642 |
| Molecular Formula | C172H202Cl5F6N35O16 |
| Molecular Weight | 3306.99 g/mol |
| Exact Mass | 3302.44 |
| IUPAC Name | N-[(2R)-3-(4-amino-3-chloro-5-ethylphenyl)-1-oxo-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide;(2S)-2-[(4-amino-3-chloro-5-ethynylphenyl)methyl]-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butane-1,4-dione;(2S)-2-[(4-amino-3-chloro-5-ethynylphenyl)methyl]-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-4-ylpiperidin-1-yl)butane-1,4-dione;N-[(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-oxo-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide;N-[(2R)-3-[3-chloro-4-hydroxy-5-(trifluoromethyl)phenyl]-1-oxo-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide |
| SMILES | C#Cc1cc(C[C@@H](CC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)C(=O)N2CCC(C3CCNCC3)CC2)cc(Cl)c1N.C#Cc1cc(C[C@@H](CC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)C(=O)N2CCC(N3CCCCC3)CC2)cc(Cl)c1N.CCc1cc(C[C@@H](NC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)C(=O)N2CCN(c3ccncc3)CC2)cc(Cl)c1N.Nc1c(Cl)cc(C[C@@H](NC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)C(=O)N2CCN(c3ccncc3)CC2)cc1C(F)(F)F.O=C(N[C@H](Cc1cc(Cl)c(O)c(C(F)(F)F)c1)C(=O)N1CCN(c2ccncc2)CC1)N1CCC(N2Cc3ccccc3NC2=O)CC1 |
| InChI | InChI=1S/2C36H45ClN6O3.C34H41ClN8O3.C33H36ClF3N8O3.C33H35ClF3N7O4/c1-2-26-20-25(22-31(37)34(26)38)21-28(35(45)42-18-10-29(11-19-42)40-14-6-3-7-15-40)23-33(44)41-16-12-30(13-17-41)43-24-27-8-4-5-9-32(27)39-36(43)46;1-2-25-19-24(21-31(37)34(25)38)20-29(35(45)42-15-9-27(10-16-42)26-7-13-39-14-8-26)22-33(44)41-17-11-30(12-18-41)43-23-28-5-3-4-6-32(28)40-36(43)46;1-2-24-19-23(20-28(35)31(24)36)21-30(32(44)41-17-15-40(16-18-41)26-7-11-37-12-8-26)39-33(45)42-13-9-27(10-14-42)43-22-25-5-3-4-6-29(25)38-34(43)46;34-26-18-21(17-25(29(26)38)33(35,36)37)19-28(30(46)43-15-13-42(14-16-43)23-5-9-39-10-6-23)41-31(47)44-11-7-24(8-12-44)45-20-22-3-1-2-4-27(22)40-32(45)48;34-26-18-21(17-25(29(26)45)33(35,36)37)19-28(30(46)42-15-13-41(14-16-42)23-5-9-38-10-6-23)40-31(47)43-11-7-24(8-12-43)44-20-22-3-1-2-4-27(22)39-32(44)48/h1,4-5,8-9,20,22,28-30H,3,6-7,10-19,21,23-24,38H2,(H,39,46);1,3-6,19,21,26-27,29-30,39H,7-18,20,22-23,38H2,(H,40,46);3-8,11-12,19-20,27,30H,2,9-10,13-18,21-22,36H2,1H3,(H,38,46)(H,39,45);1-6,9-10,17-18,24,28H,7-8,11-16,19-20,38H2,(H,40,48)(H,41,47);1-6,9-10,17-18,24,28,45H,7-8,11-16,19-20H2,(H,39,48)(H,40,47)/t28-;29-;30-;2*28-/m00111/s1 |
| InChIKey | FUVDAKSLCYTGTI-RLFJRRSXSA-N |
| XLogP | 23.82 |
| TPSA | 588.86 Ų |
| H-Bond Donors | 14 |
| H-Bond Acceptors | 28 |
| Rotatable Bonds | 33 |
| Heavy Atoms | 234 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3306.99 |
| LogP ≤ 5 | 23.82 |
| H-Bond Donors ≤ 5 | 14 |
| H-Bond Acceptors ≤ 10 | 28 |
| Structural Alerts | {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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