C152H190Br2Cl8N30O5S3 — CID 157203825
3-(2-amino-4,5-dichlorophenyl)-1-[(5S)-5-(3-cyanophenyl)-2-bicyclo[3.1.0]hexanyl]-1-[3-(4-methylpiperazin-1-yl)propyl]thiourea;5-(3-bromophenyl)bicyclo[3.1.0]hexan-2-one;(5S)-5-(3-bromophenyl)-N-[3-(4-methylpiperazin-1-yl)propyl]bicyclo[3.1.0]hexan-2-amine;1-[(5S)-5-(3-cyanophenyl)-2-bicyclo[3.1.0]hexanyl]-3-(4,5-dichloro-2-nitrophenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]thiourea;3-[(1S,4R)-4-[(5,6-dichloro-1H-benzimidazol-2-yl)-[3-(4-methylpiperazin-1-yl)propyl]amino]-1-bicyclo[3.1.0]hexanyl]benzonitrile;1,2-dichloro-4-isothiocyanato-5-nitrobenzene;3-(4-methylpiperazin-1-yl)propan-1-amine;3-[(1S)-4-[3-(4-methylpiperazin-1-yl)propylamino]-1-bicyclo[3.1.0]hexanyl]benzonitrile (PubChem CID 157203825) has the molecular formula C152H190Br2Cl8N30O5S3 and a molecular weight of 3057.03 g/mol. Its IUPAC name is 3-(2-amino-4,5-dichlorophenyl)-1-[(5S)-5-(3-cyanophenyl)-2-bicyclo[3.1.0]hexanyl]-1-[3-(4-methylpiperazin-1-yl)propyl]thiourea;5-(3-bromophenyl)bicyclo[3.1.0]hexan-2-one;(5S)-5-(3-bromophenyl)-N-[3-(4-methylpiperazin-1-yl)propyl]bicyclo[3.1.0]hexan-2-amine;1-[(5S)-5-(3-cyanophenyl)-2-bicyclo[3.1.0]hexanyl]-3-(4,5-dichloro-2-nitrophenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]thiourea;3-[(1S,4R)-4-[(5,6-dichloro-1H-benzimidazol-2-yl)-[3-(4-methylpiperazin-1-yl)propyl]amino]-1-bicyclo[3.1.0]hexanyl]benzonitrile;1,2-dichloro-4-isothiocyanato-5-nitrobenzene;3-(4-methylpiperazin-1-yl)propan-1-amine;3-[(1S)-4-[3-(4-methylpiperazin-1-yl)propylamino]-1-bicyclo[3.1.0]hexanyl]benzonitrile.
| Compound Name | 3-(2-amino-4,5-dichlorophenyl)-1-[(5S)-5-(3-cyanophenyl)-2-bicyclo[3.1.0]hexanyl]-1-[3-(4-methylpiperazin-1-yl)propyl]thiourea;5-(3-bromophenyl)bicyclo[3.1.0]hexan-2-one;(5S)-5-(3-bromophenyl)-N-[3-(4-methylpiperazin-1-yl)propyl]bicyclo[3.1.0]hexan-2-amine;1-[(5S)-5-(3-cyanophenyl)-2-bicyclo[3.1.0]hexanyl]-3-(4,5-dichloro-2-nitrophenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]thiourea;3-[(1S,4R)-4-[(5,6-dichloro-1H-benzimidazol-2-yl)-[3-(4-methylpiperazin-1-yl)propyl]amino]-1-bicyclo[3.1.0]hexanyl]benzonitrile;1,2-dichloro-4-isothiocyanato-5-nitrobenzene;3-(4-methylpiperazin-1-yl)propan-1-amine;3-[(1S)-4-[3-(4-methylpiperazin-1-yl)propylamino]-1-bicyclo[3.1.0]hexanyl]benzonitrile |
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| PubChem CID | 157203825 |
| Molecular Formula | C152H190Br2Cl8N30O5S3 |
| Molecular Weight | 3057.03 g/mol |
| Exact Mass | 3049.06 |
| IUPAC Name | 3-(2-amino-4,5-dichlorophenyl)-1-[(5S)-5-(3-cyanophenyl)-2-bicyclo[3.1.0]hexanyl]-1-[3-(4-methylpiperazin-1-yl)propyl]thiourea;5-(3-bromophenyl)bicyclo[3.1.0]hexan-2-one;(5S)-5-(3-bromophenyl)-N-[3-(4-methylpiperazin-1-yl)propyl]bicyclo[3.1.0]hexan-2-amine;1-[(5S)-5-(3-cyanophenyl)-2-bicyclo[3.1.0]hexanyl]-3-(4,5-dichloro-2-nitrophenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]thiourea;3-[(1S,4R)-4-[(5,6-dichloro-1H-benzimidazol-2-yl)-[3-(4-methylpiperazin-1-yl)propyl]amino]-1-bicyclo[3.1.0]hexanyl]benzonitrile;1,2-dichloro-4-isothiocyanato-5-nitrobenzene;3-(4-methylpiperazin-1-yl)propan-1-amine;3-[(1S)-4-[3-(4-methylpiperazin-1-yl)propylamino]-1-bicyclo[3.1.0]hexanyl]benzonitrile |
| SMILES | CN1CCN(CCCN(C(=S)Nc2cc(Cl)c(Cl)cc2N)C2CC[C@]3(c4cccc(C#N)c4)CC23)CC1.CN1CCN(CCCN(C(=S)Nc2cc(Cl)c(Cl)cc2[N+](=O)[O-])C2CC[C@]3(c4cccc(C#N)c4)CC23)CC1.CN1CCN(CCCN(c2nc3cc(Cl)c(Cl)cc3[nH]2)[C@@H]2CC[C@]3(c4cccc(C#N)c4)CC23)CC1.CN1CCN(CCCN)CC1.CN1CCN(CCCNC2CC[C@]3(c4cccc(Br)c4)CC23)CC1.CN1CCN(CCCNC2CC[C@]3(c4cccc(C#N)c4)CC23)CC1.O=C1CCC2(c3cccc(Br)c3)CC12.O=[N+]([O-])c1cc(Cl)c(Cl)cc1N=C=S |
| InChI | InChI=1S/C28H32Cl2N6O2S.C28H34Cl2N6S.C28H32Cl2N6.C21H30N4.C20H30BrN3.C12H11BrO.C8H19N3.C7H2Cl2N2O2S/c1-33-10-12-34(13-11-33)8-3-9-35(27(39)32-24-15-22(29)23(30)16-26(24)36(37)38)25-6-7-28(17-21(25)28)20-5-2-4-19(14-20)18-31;1-34-10-12-35(13-11-34)8-3-9-36(27(37)33-25-16-23(30)22(29)15-24(25)32)26-6-7-28(17-21(26)28)20-5-2-4-19(14-20)18-31;1-34-10-12-35(13-11-34)8-3-9-36(27-32-24-15-22(29)23(30)16-25(24)33-27)26-6-7-28(17-21(26)28)20-5-2-4-19(14-20)18-31;1-24-10-12-25(13-11-24)9-3-8-23-20-6-7-21(15-19(20)21)18-5-2-4-17(14-18)16-22;1-23-10-12-24(13-11-23)9-3-8-22-19-6-7-20(15-18(19)20)16-4-2-5-17(21)14-16;13-9-3-1-2-8(6-9)12-5-4-11(14)10(12)7-12;1-10-5-7-11(8-6-10)4-2-3-9;8-4-1-6(10-3-14)7(11(12)13)2-5(4)9/h2,4-5,14-16,21,25H,3,6-13,17H2,1H3,(H,32,39);2,4-5,14-16,21,26H,3,6-13,17,32H2,1H3,(H,33,37);2,4-5,14-16,21,26H,3,6-13,17H2,1H3,(H,32,33);2,4-5,14,19-20,23H,3,6-13,15H2,1H3;2,4-5,14,18-19,22H,3,6-13,15H2,1H3;1-3,6,10H,4-5,7H2;2-9H2,1H3;1-2H/t21?,25?,28-;21?,26?,28-;21?,26-,28-;19?,20?,21-;18?,19?,20-;;;/m11111.../s1 |
| InChIKey | ARCPHLNNOBPXBQ-QPYLJHDOSA-N |
| XLogP | 27.63 |
| TPSA | 388.31 Ų |
| H-Bond Donors | 7 |
| H-Bond Acceptors | 31 |
| Rotatable Bonds | 40 |
| Heavy Atoms | 200 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3057.03 |
| LogP ≤ 5 | 27.63 |
| H-Bond Donors ≤ 5 | 7 |
| H-Bond Acceptors ≤ 10 | 31 |
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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