2-isocyanopropan-2-yl 4-[(2S)-13-chloro-10-[1-hydroxy-1-(3-methylimidazol-4-yl)ethyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate;(1,1,1-trifluoro-2-methylpropan-2-yl) 4-[(2S)-13-chloro-10-[(1R)-1-hydroxy-1-(3-methylimidazol-4-yl)ethyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate;(1,1,1-trifluoro-2-methylpropan-2-yl) 4-[(2S)-13-chloro-10-[(1S)-1-hydroxy-1-(3-methylimidazol-4-yl)ethyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate;(1,1,1-trifluoro-2-methylpropan-2-yl) 4-[(2S)-13-chloro-10-[1-hydroxy-1-(3-methylimidazol-4-yl)ethyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate
C116H124Cl4F9N21O12 — CID 158072804
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC2-isocyanopropan-2-yl 4-[(2S)-13-chloro-10-[1-hydroxy-1-(3-methylimidazol-4-yl)ethyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate;(1,1,1-trifluoro-2-methylpropan-2-yl) 4-[(2S)-13-chloro-10-[(1R)-1-hydroxy-1-(3-methylimidazol-4-yl)ethyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate;(1,1,1-trifluoro-2-methylpropan-2-yl) 4-[(2S)-13-chloro-10-[(1S)-1-hydroxy-1-(3-methylimidazol-4-yl)ethyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate;(1,1,1-trifluoro-2-methylpropan-2-yl) 4-[(2S)-13-chloro-10-[1-hydroxy-1-(3-methylimidazol-4-yl)ethyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate
SMILESCn1cncc1C(C)(O)C1=Cc2cccnc2[C@@H](N2CCN(C(=O)OC(C)(C)C(F)(F)F)CC2)c2ccc(Cl)cc21.Cn1cncc1[C@@](C)(O)C1=Cc2cccnc2[C@@H](N2CCN(C(=O)OC(C)(C)C(F)(F)F)CC2)c2ccc(Cl)cc21.Cn1cncc1[C@](C)(O)C1=Cc2cccnc2[C@@H](N2CCN(C(=O)OC(C)(C)C(F)(F)F)CC2)c2ccc(Cl)cc21.[C-]#[N+]C(C)(C)OC(=O)N1CCN([C@H]2c3ccc(Cl)cc3C(C(C)(O)c3cncn3C)=Cc3cccnc32)CC1
InChIInChI=1S/3C29H31ClF3N5O3.C29H31ClN6O3/c3*1-27(2,29(31,32)33)41-26(39)38-12-10-37(11-13-38)25-20-8-7-19(30)15-21(20)22(14-18-6-5-9-35-24(18)25)28(3,40)23-16-34-17-36(23)4;1-28(2,31-4)39-27(37)36-13-11-35(12-14-36)26-21-9-8-20(30)16-22(21)23(15-19-7-6-10-33-25(19)26)29(3,38)24-17-32-18-34(24)5/h3*5-9,14-17,25,40H,10-13H2,1-4H3;6-10,15-18,26,38H,11-14H2,1-3,5H3/t25-,28?;25-,28+;25-,28-;26-,29?/m0000/s1
InChIKeyFLZZDRHLIFTBSB-ZREVCYFGSA-N
MW2317.20 g/mol
LogP20.97
Rot. Bonds16
About 2-isocyanopropan-2-yl 4-[(2S)-13-chloro-10-[1-hydroxy-1-(3-methylimidazol-4-yl)ethyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate;(1,1,1-trifluoro-2-methylpropan-2-yl) 4-[(2S)-13-chloro-10-[(1R)-1-hydroxy-1-(3-methylimidazol-4-yl)ethyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate;(1,1,1-trifluoro-2-methylpropan-2-yl) 4-[(2S)-13-chloro-10-[(1S)-1-hydroxy-1-(3-methylimidazol-4-yl)ethyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate;(1,1,1-trifluoro-2-methylpropan-2-yl) 4-[(2S)-13-chloro-10-[1-hydroxy-1-(3-methylimidazol-4-yl)ethyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate
2-isocyanopropan-2-yl 4-[(2S)-13-chloro-10-[1-hydroxy-1-(3-methylimidazol-4-yl)ethyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate;(1,1,1-trifluoro-2-methylpropan-2-yl) 4-[(2S)-13-chloro-10-[(1R)-1-hydroxy-1-(3-methylimidazol-4-yl)ethyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate;(1,1,1-trifluoro-2-methylpropan-2-yl) 4-[(2S)-13-chloro-10-[(1S)-1-hydroxy-1-(3-methylimidazol-4-yl)ethyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate;(1,1,1-trifluoro-2-methylpropan-2-yl) 4-[(2S)-13-chloro-10-[1-hydroxy-1-(3-methylimidazol-4-yl)ethyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate (PubChem CID 158072804) has the molecular formula C116H124Cl4F9N21O12 and a molecular weight of 2317.20 g/mol. Its IUPAC name is 2-isocyanopropan-2-yl 4-[(2S)-13-chloro-10-[1-hydroxy-1-(3-methylimidazol-4-yl)ethyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate;(1,1,1-trifluoro-2-methylpropan-2-yl) 4-[(2S)-13-chloro-10-[(1R)-1-hydroxy-1-(3-methylimidazol-4-yl)ethyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate;(1,1,1-trifluoro-2-methylpropan-2-yl) 4-[(2S)-13-chloro-10-[(1S)-1-hydroxy-1-(3-methylimidazol-4-yl)ethyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate;(1,1,1-trifluoro-2-methylpropan-2-yl) 4-[(2S)-13-chloro-10-[1-hydroxy-1-(3-methylimidazol-4-yl)ethyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate.
Molecular Properties
| Compound Name | 2-isocyanopropan-2-yl 4-[(2S)-13-chloro-10-[1-hydroxy-1-(3-methylimidazol-4-yl)ethyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate;(1,1,1-trifluoro-2-methylpropan-2-yl) 4-[(2S)-13-chloro-10-[(1R)-1-hydroxy-1-(3-methylimidazol-4-yl)ethyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate;(1,1,1-trifluoro-2-methylpropan-2-yl) 4-[(2S)-13-chloro-10-[(1S)-1-hydroxy-1-(3-methylimidazol-4-yl)ethyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate;(1,1,1-trifluoro-2-methylpropan-2-yl) 4-[(2S)-13-chloro-10-[1-hydroxy-1-(3-methylimidazol-4-yl)ethyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate |
|---|---|
| PubChem CID | 158072804 |
| Molecular Formula | C116H124Cl4F9N21O12 |
| Molecular Weight | 2317.20 g/mol |
| Exact Mass | 2313.83 |
| IUPAC Name | 2-isocyanopropan-2-yl 4-[(2S)-13-chloro-10-[1-hydroxy-1-(3-methylimidazol-4-yl)ethyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate;(1,1,1-trifluoro-2-methylpropan-2-yl) 4-[(2S)-13-chloro-10-[(1R)-1-hydroxy-1-(3-methylimidazol-4-yl)ethyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate;(1,1,1-trifluoro-2-methylpropan-2-yl) 4-[(2S)-13-chloro-10-[(1S)-1-hydroxy-1-(3-methylimidazol-4-yl)ethyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate;(1,1,1-trifluoro-2-methylpropan-2-yl) 4-[(2S)-13-chloro-10-[1-hydroxy-1-(3-methylimidazol-4-yl)ethyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate |
| SMILES | Cn1cncc1C(C)(O)C1=Cc2cccnc2[C@@H](N2CCN(C(=O)OC(C)(C)C(F)(F)F)CC2)c2ccc(Cl)cc21.Cn1cncc1[C@@](C)(O)C1=Cc2cccnc2[C@@H](N2CCN(C(=O)OC(C)(C)C(F)(F)F)CC2)c2ccc(Cl)cc21.Cn1cncc1[C@](C)(O)C1=Cc2cccnc2[C@@H](N2CCN(C(=O)OC(C)(C)C(F)(F)F)CC2)c2ccc(Cl)cc21.[C-]#[N+]C(C)(C)OC(=O)N1CCN([C@H]2c3ccc(Cl)cc3C(C(C)(O)c3cncn3C)=Cc3cccnc32)CC1 |
| InChI | InChI=1S/3C29H31ClF3N5O3.C29H31ClN6O3/c3*1-27(2,29(31,32)33)41-26(39)38-12-10-37(11-13-38)25-20-8-7-19(30)15-21(20)22(14-18-6-5-9-35-24(18)25)28(3,40)23-16-34-17-36(23)4;1-28(2,31-4)39-27(37)36-13-11-35(12-14-36)26-21-9-8-20(30)16-22(21)23(15-19-7-6-10-33-25(19)26)29(3,38)24-17-32-18-34(24)5/h3*5-9,14-17,25,40H,10-13H2,1-4H3;6-10,15-18,26,38H,11-14H2,1-3,5H3/t25-,28?;25-,28+;25-,28-;26-,29?/m0000/s1 |
| InChIKey | FLZZDRHLIFTBSB-ZREVCYFGSA-N |
| XLogP | 20.97 |
| TPSA | 339.24 Ų |
| H-Bond Donors | 4 |
| H-Bond Acceptors | 28 |
| Rotatable Bonds | 16 |
| Heavy Atoms | 162 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2317.20 |
| LogP ≤ 5 | 20.97 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 28 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of 2-isocyanopropan-2-yl 4-[(2S)-13-chloro-10-[1-hydroxy-1-(3-methylimidazol-4-yl)ethyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate;(1,1,1-trifluoro-2-methylpropan-2-yl) 4-[(2S)-13-chloro-10-[(1R)-1-hydroxy-1-(3-methylimidazol-4-yl)ethyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate;(1,1,1-trifluoro-2-methylpropan-2-yl) 4-[(2S)-13-chloro-10-[(1S)-1-hydroxy-1-(3-methylimidazol-4-yl)ethyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate;(1,1,1-trifluoro-2-methylpropan-2-yl) 4-[(2S)-13-chloro-10-[1-hydroxy-1-(3-methylimidazol-4-yl)ethyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate?
The IUPAC name of 2-isocyanopropan-2-yl 4-[(2S)-13-chloro-10-[1-hydroxy-1-(3-methylimidazol-4-yl)ethyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate;(1,1,1-trifluoro-2-methylpropan-2-yl) 4-[(2S)-13-chloro-10-[(1R)-1-hydroxy-1-(3-methylimidazol-4-yl)ethyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate;(1,1,1-trifluoro-2-methylpropan-2-yl) 4-[(2S)-13-chloro-10-[(1S)-1-hydroxy-1-(3-methylimidazol-4-yl)ethyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate;(1,1,1-trifluoro-2-methylpropan-2-yl) 4-[(2S)-13-chloro-10-[1-hydroxy-1-(3-methylimidazol-4-yl)ethyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate (CID 158072804) is 2-isocyanopropan-2-yl 4-[(2S)-13-chloro-10-[1-hydroxy-1-(3-methylimidazol-4-yl)ethyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate;(1,1,1-trifluoro-2-methylpropan-2-yl) 4-[(2S)-13-chloro-10-[(1R)-1-hydroxy-1-(3-methylimidazol-4-yl)ethyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate;(1,1,1-trifluoro-2-methylpropan-2-yl) 4-[(2S)-13-chloro-10-[(1S)-1-hydroxy-1-(3-methylimidazol-4-yl)ethyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate;(1,1,1-trifluoro-2-methylpropan-2-yl) 4-[(2S)-13-chloro-10-[1-hydroxy-1-(3-methylimidazol-4-yl)ethyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate.
What is the SMILES notation for 2-isocyanopropan-2-yl 4-[(2S)-13-chloro-10-[1-hydroxy-1-(3-methylimidazol-4-yl)ethyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate;(1,1,1-trifluoro-2-methylpropan-2-yl) 4-[(2S)-13-chloro-10-[(1R)-1-hydroxy-1-(3-methylimidazol-4-yl)ethyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate;(1,1,1-trifluoro-2-methylpropan-2-yl) 4-[(2S)-13-chloro-10-[(1S)-1-hydroxy-1-(3-methylimidazol-4-yl)ethyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate;(1,1,1-trifluoro-2-methylpropan-2-yl) 4-[(2S)-13-chloro-10-[1-hydroxy-1-(3-methylimidazol-4-yl)ethyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate?
The canonical SMILES for 2-isocyanopropan-2-yl 4-[(2S)-13-chloro-10-[1-hydroxy-1-(3-methylimidazol-4-yl)ethyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate;(1,1,1-trifluoro-2-methylpropan-2-yl) 4-[(2S)-13-chloro-10-[(1R)-1-hydroxy-1-(3-methylimidazol-4-yl)ethyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate;(1,1,1-trifluoro-2-methylpropan-2-yl) 4-[(2S)-13-chloro-10-[(1S)-1-hydroxy-1-(3-methylimidazol-4-yl)ethyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate;(1,1,1-trifluoro-2-methylpropan-2-yl) 4-[(2S)-13-chloro-10-[1-hydroxy-1-(3-methylimidazol-4-yl)ethyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate is Cn1cncc1C(C)(O)C1=Cc2cccnc2[C@@H](N2CCN(C(=O)OC(C)(C)C(F)(F)F)CC2)c2ccc(Cl)cc21.Cn1cncc1[C@@](C)(O)C1=Cc2cccnc2[C@@H](N2CCN(C(=O)OC(C)(C)C(F)(F)F)CC2)c2ccc(Cl)cc21.Cn1cncc1[C@](C)(O)C1=Cc2cccnc2[C@@H](N2CCN(C(=O)OC(C)(C)C(F)(F)F)CC2)c2ccc(Cl)cc21.[C-]#[N+]C(C)(C)OC(=O)N1CCN([C@H]2c3ccc(Cl)cc3C(C(C)(O)c3cncn3C)=Cc3cccnc32)CC1.
What is the InChIKey of 2-isocyanopropan-2-yl 4-[(2S)-13-chloro-10-[1-hydroxy-1-(3-methylimidazol-4-yl)ethyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate;(1,1,1-trifluoro-2-methylpropan-2-yl) 4-[(2S)-13-chloro-10-[(1R)-1-hydroxy-1-(3-methylimidazol-4-yl)ethyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate;(1,1,1-trifluoro-2-methylpropan-2-yl) 4-[(2S)-13-chloro-10-[(1S)-1-hydroxy-1-(3-methylimidazol-4-yl)ethyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate;(1,1,1-trifluoro-2-methylpropan-2-yl) 4-[(2S)-13-chloro-10-[1-hydroxy-1-(3-methylimidazol-4-yl)ethyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate?
The InChIKey is FLZZDRHLIFTBSB-ZREVCYFGSA-N. The full InChI is InChI=1S/3C29H31ClF3N5O3.C29H31ClN6O3/c3*1-27(2,29(31,32)33)41-26(39)38-12-10-37(11-13-38)25-20-8-7-19(30)15-21(20)22(14-18-6-5-9-35-24(18)25)28(3,40)23-16-34-17-36(23)4;1-28(2,31-4)39-27(37)36-13-11-35(12-14-36)26-21-9-8-20(30)16-22(21)23(15-19-7-6-10-33-25(19)26)29(3,38)24-17-32-18-34(24)5/h3*5-9,14-17,25,40H,10-13H2,1-4H3;6-10,15-18,26,38H,11-14H2,1-3,5H3/t25-,28?;25-,28+;25-,28-;26-,29?/m0000/s1.
What are the key properties of 2-isocyanopropan-2-yl 4-[(2S)-13-chloro-10-[1-hydroxy-1-(3-methylimidazol-4-yl)ethyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate;(1,1,1-trifluoro-2-methylpropan-2-yl) 4-[(2S)-13-chloro-10-[(1R)-1-hydroxy-1-(3-methylimidazol-4-yl)ethyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate;(1,1,1-trifluoro-2-methylpropan-2-yl) 4-[(2S)-13-chloro-10-[(1S)-1-hydroxy-1-(3-methylimidazol-4-yl)ethyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate;(1,1,1-trifluoro-2-methylpropan-2-yl) 4-[(2S)-13-chloro-10-[1-hydroxy-1-(3-methylimidazol-4-yl)ethyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate?
2-isocyanopropan-2-yl 4-[(2S)-13-chloro-10-[1-hydroxy-1-(3-methylimidazol-4-yl)ethyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate;(1,1,1-trifluoro-2-methylpropan-2-yl) 4-[(2S)-13-chloro-10-[(1R)-1-hydroxy-1-(3-methylimidazol-4-yl)ethyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate;(1,1,1-trifluoro-2-methylpropan-2-yl) 4-[(2S)-13-chloro-10-[(1S)-1-hydroxy-1-(3-methylimidazol-4-yl)ethyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate;(1,1,1-trifluoro-2-methylpropan-2-yl) 4-[(2S)-13-chloro-10-[1-hydroxy-1-(3-methylimidazol-4-yl)ethyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate has a molecular weight of 2317.20 g/mol, XLogP of 20.97, 16 rotatable bonds, 4 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isocyanopropan-2-yl 4-[(2S)-13-chloro-10-[1-hydroxy-1-(3-methylimidazol-4-yl)ethyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate;(1,1,1-trifluoro-2-methylpropan-2-yl) 4-[(2S)-13-chloro-10-[(1R)-1-hydroxy-1-(3-methylimidazol-4-yl)ethyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate;(1,1,1-trifluoro-2-methylpropan-2-yl) 4-[(2S)-13-chloro-10-[(1S)-1-hydroxy-1-(3-methylimidazol-4-yl)ethyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate;(1,1,1-trifluoro-2-methylpropan-2-yl) 4-[(2S)-13-chloro-10-[1-hydroxy-1-(3-methylimidazol-4-yl)ethyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 158072804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158072804 — identifiers, structure, computed properties (public domain)
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