magnesium;tert-butyl 4-[(2S)-10-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate;tert-butyl 4-[(2S)-13-chloro-10-[1-hydroxy-1-(3-methylimidazol-4-yl)propyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate;ethane;N-methoxy-N,3-dimethylimidazole-4-carboxamide;1-(3-methylimidazol-4-yl)propan-1-one;tritium monohydride;bromide;hydrofluoride

C69H90Br2Cl2FMgN13O8 — CID 157174647

About magnesium;tert-butyl 4-[(2S)-10-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate;tert-butyl 4-[(2S)-13-chloro-10-[1-hydroxy-1-(3-methylimidazol-4-yl)propyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate;ethane;N-methoxy-N,3-dimethylimidazole-4-carboxamide;1-(3-methylimidazol-4-yl)propan-1-one;tritium monohydride;bromide;hydrofluoride

magnesium;tert-butyl 4-[(2S)-10-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate;tert-butyl 4-[(2S)-13-chloro-10-[1-hydroxy-1-(3-methylimidazol-4-yl)propyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate;ethane;N-methoxy-N,3-dimethylimidazole-4-carboxamide;1-(3-methylimidazol-4-yl)propan-1-one;tritium monohydride;bromide;hydrofluoride (PubChem CID 157174647) has the molecular formula C69H90Br2Cl2FMgN13O8 and a molecular weight of 1505.59 g/mol. Its IUPAC name is magnesium;tert-butyl 4-[(2S)-10-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate;tert-butyl 4-[(2S)-13-chloro-10-[1-hydroxy-1-(3-methylimidazol-4-yl)propyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate;ethane;N-methoxy-N,3-dimethylimidazole-4-carboxamide;1-(3-methylimidazol-4-yl)propan-1-one;tritium monohydride;bromide;hydrofluoride.

Molecular Properties

• Compound Name: magnesium;tert-butyl 4-[(2S)-10-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate;tert-butyl 4-[(2S)-13-chloro-10-[1-hydroxy-1-(3-methylimidazol-4-yl)propyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate;ethane;N-methoxy-N,3-dimethylimidazole-4-carboxamide;1-(3-methylimidazol-4-yl)propan-1-one;tritium monohydride;bromide;hydrofluoride
• PubChem CID: 157174647
• Molecular Formula: C69H90Br2Cl2FMgN13O8
• Molecular Weight: 1505.59 g/mol
• Exact Mass: 1501.47
• IUPAC Name: magnesium;tert-butyl 4-[(2S)-10-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate;tert-butyl 4-[(2S)-13-chloro-10-[1-hydroxy-1-(3-methylimidazol-4-yl)propyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate;ethane;N-methoxy-N,3-dimethylimidazole-4-carboxamide;1-(3-methylimidazol-4-yl)propan-1-one;tritium monohydride;bromide;hydrofluoride
• SMILES: CC(C)(C)OC(=O)N1CCN([C@H]2c3ccc(Cl)cc3C(Br)=Cc3cccnc32)CC1.CCC(=O)c1cncn1C.CCC(O)(C1=Cc2cccnc2[C@@H](N2CCN(C(=O)OC(C)(C)C)CC2)c2ccc(Cl)cc21)c1cncn1C.CON(C)C(=O)c1cncn1C.F.[Br-].[CH2-]C.[H][3H].[Mg+2]
• InChI: InChI=1S/C30H36ClN5O3.C23H25BrClN3O2.C7H11N3O2.C7H10N2O.C2H5.BrH.FH.Mg.H2/c1-6-30(38,25-18-32-19-34(25)5)24-16-20-8-7-11-33-26(20)27(22-10-9-21(31)17-23(22)24)35-12-14-36(15-13-35)28(37)39-29(2,3)4;1-23(2,3)30-22(29)28-11-9-27(10-12-28)21-17-7-6-16(25)14-18(17)19(24)13-15-5-4-8-26-20(15)21;1-9-5-8-4-6(9)7(11)10(2)12-3;1-3-7(10)6-4-8-5-9(6)2;1-2;;;;/h7-11,16-19,27,38H,6,12-15H2,1-5H3;4-8,13-14,21H,9-12H2,1-3H3;4-5H,1-3H3;4-5H,3H2,1-2H3;1H2,2H3;2*1H;;1H/q;;;;-1;;;+2;/p-1/t27-,30?;21-;;;;;;;/m00......./s1/i;;;;;;;;1+2
• InChIKey: JMMDSMDYWUZETM-MUMWRTNTSA-M
• XLogP: 9.77
• TPSA: 211.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 18
• Rotatable Bonds: 9
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1505.59
LogP ≤ 5	9.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of magnesium;tert-butyl 4-[(2S)-10-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate;tert-butyl 4-[(2S)-13-chloro-10-[1-hydroxy-1-(3-methylimidazol-4-yl)propyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate;ethane;N-methoxy-N,3-dimethylimidazole-4-carboxamide;1-(3-methylimidazol-4-yl)propan-1-one;tritium monohydride;bromide;hydrofluoride?

The IUPAC name of magnesium;tert-butyl 4-[(2S)-10-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate;tert-butyl 4-[(2S)-13-chloro-10-[1-hydroxy-1-(3-methylimidazol-4-yl)propyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate;ethane;N-methoxy-N,3-dimethylimidazole-4-carboxamide;1-(3-methylimidazol-4-yl)propan-1-one;tritium monohydride;bromide;hydrofluoride (CID 157174647) is magnesium;tert-butyl 4-[(2S)-10-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate;tert-butyl 4-[(2S)-13-chloro-10-[1-hydroxy-1-(3-methylimidazol-4-yl)propyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate;ethane;N-methoxy-N,3-dimethylimidazole-4-carboxamide;1-(3-methylimidazol-4-yl)propan-1-one;tritium monohydride;bromide;hydrofluoride.

What is the SMILES notation for magnesium;tert-butyl 4-[(2S)-10-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate;tert-butyl 4-[(2S)-13-chloro-10-[1-hydroxy-1-(3-methylimidazol-4-yl)propyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate;ethane;N-methoxy-N,3-dimethylimidazole-4-carboxamide;1-(3-methylimidazol-4-yl)propan-1-one;tritium monohydride;bromide;hydrofluoride?

The canonical SMILES for magnesium;tert-butyl 4-[(2S)-10-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate;tert-butyl 4-[(2S)-13-chloro-10-[1-hydroxy-1-(3-methylimidazol-4-yl)propyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate;ethane;N-methoxy-N,3-dimethylimidazole-4-carboxamide;1-(3-methylimidazol-4-yl)propan-1-one;tritium monohydride;bromide;hydrofluoride is CC(C)(C)OC(=O)N1CCN([C@H]2c3ccc(Cl)cc3C(Br)=Cc3cccnc32)CC1.CCC(=O)c1cncn1C.CCC(O)(C1=Cc2cccnc2[C@@H](N2CCN(C(=O)OC(C)(C)C)CC2)c2ccc(Cl)cc21)c1cncn1C.CON(C)C(=O)c1cncn1C.F.[Br-].[CH2-]C.[H][3H].[Mg+2].

What is the InChIKey of magnesium;tert-butyl 4-[(2S)-10-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate;tert-butyl 4-[(2S)-13-chloro-10-[1-hydroxy-1-(3-methylimidazol-4-yl)propyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate;ethane;N-methoxy-N,3-dimethylimidazole-4-carboxamide;1-(3-methylimidazol-4-yl)propan-1-one;tritium monohydride;bromide;hydrofluoride?

The InChIKey is JMMDSMDYWUZETM-MUMWRTNTSA-M. The full InChI is InChI=1S/C30H36ClN5O3.C23H25BrClN3O2.C7H11N3O2.C7H10N2O.C2H5.BrH.FH.Mg.H2/c1-6-30(38,25-18-32-19-34(25)5)24-16-20-8-7-11-33-26(20)27(22-10-9-21(31)17-23(22)24)35-12-14-36(15-13-35)28(37)39-29(2,3)4;1-23(2,3)30-22(29)28-11-9-27(10-12-28)21-17-7-6-16(25)14-18(17)19(24)13-15-5-4-8-26-20(15)21;1-9-5-8-4-6(9)7(11)10(2)12-3;1-3-7(10)6-4-8-5-9(6)2;1-2;;;;/h7-11,16-19,27,38H,6,12-15H2,1-5H3;4-8,13-14,21H,9-12H2,1-3H3;4-5H,1-3H3;4-5H,3H2,1-2H3;1H2,2H3;2*1H;;1H/q;;;;-1;;;+2;/p-1/t27-,30?;21-;;;;;;;/m00......./s1/i;;;;;;;;1+2.

What are the key properties of magnesium;tert-butyl 4-[(2S)-10-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate;tert-butyl 4-[(2S)-13-chloro-10-[1-hydroxy-1-(3-methylimidazol-4-yl)propyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate;ethane;N-methoxy-N,3-dimethylimidazole-4-carboxamide;1-(3-methylimidazol-4-yl)propan-1-one;tritium monohydride;bromide;hydrofluoride?

magnesium;tert-butyl 4-[(2S)-10-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate;tert-butyl 4-[(2S)-13-chloro-10-[1-hydroxy-1-(3-methylimidazol-4-yl)propyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate;ethane;N-methoxy-N,3-dimethylimidazole-4-carboxamide;1-(3-methylimidazol-4-yl)propan-1-one;tritium monohydride;bromide;hydrofluoride has a molecular weight of 1505.59 g/mol, XLogP of 9.77, 9 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for magnesium;tert-butyl 4-[(2S)-10-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate;tert-butyl 4-[(2S)-13-chloro-10-[1-hydroxy-1-(3-methylimidazol-4-yl)propyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate;ethane;N-methoxy-N,3-dimethylimidazole-4-carboxamide;1-(3-methylimidazol-4-yl)propan-1-one;tritium monohydride;bromide;hydrofluoride is sourced from PubChem (CID 157174647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).