sodium;(2R)-4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylate;tert-butyl (2R)-4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-2-[2-(2-imidazol-1-ylethyl)piperidine-1-carbonyl]piperazine-1-carboxylate

C58H68Br2Cl2N9NaO7 — CID 162240675

About sodium;(2R)-4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylate;tert-butyl (2R)-4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-2-[2-(2-imidazol-1-ylethyl)piperidine-1-carbonyl]piperazine-1-carboxylate

sodium;(2R)-4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylate;tert-butyl (2R)-4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-2-[2-(2-imidazol-1-ylethyl)piperidine-1-carbonyl]piperazine-1-carboxylate (PubChem CID 162240675) has the molecular formula C58H68Br2Cl2N9NaO7 and a molecular weight of 1256.94 g/mol. Its IUPAC name is sodium;(2R)-4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylate;tert-butyl (2R)-4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-2-[2-(2-imidazol-1-ylethyl)piperidine-1-carbonyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: sodium;(2R)-4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylate;tert-butyl (2R)-4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-2-[2-(2-imidazol-1-ylethyl)piperidine-1-carbonyl]piperazine-1-carboxylate
• PubChem CID: 162240675
• Molecular Formula: C58H68Br2Cl2N9NaO7
• Molecular Weight: 1256.94 g/mol
• Exact Mass: 1253.29
• IUPAC Name: sodium;(2R)-4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylate;tert-butyl (2R)-4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-2-[2-(2-imidazol-1-ylethyl)piperidine-1-carbonyl]piperazine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCN(C2c3ccc(Cl)cc3CCc3cc(Br)cnc32)C[C@@H]1C(=O)N1CCCCC1CCn1ccnc1.CC(C)(C)OC(=O)N1CCN(C2c3ccc(Cl)cc3CCc3cc(Br)cnc32)C[C@@H]1C(=O)[O-].[Na+]
• InChI: InChI=1S/C34H42BrClN6O3.C24H27BrClN3O4.Na/c1-34(2,3)45-33(44)42-17-16-40(21-29(42)32(43)41-13-5-4-6-27(41)11-14-39-15-12-37-22-39)31-28-10-9-26(36)19-23(28)7-8-24-18-25(35)20-38-30(24)31;1-24(2,3)33-23(32)29-9-8-28(13-19(29)22(30)31)21-18-7-6-17(26)11-14(18)4-5-15-10-16(25)12-27-20(15)21;/h9-10,12,15,18-20,22,27,29,31H,4-8,11,13-14,16-17,21H2,1-3H3;6-7,10-12,19,21H,4-5,8-9,13H2,1-3H3,(H,30,31);/q;;+1/p-1/t27?,29-,31?;19-,21?;/m11./s1
• InChIKey: HUQIFYZOXMGEHD-KGBBDTHLSA-M
• XLogP: 6.64
• TPSA: 169.60 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1256.94
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of sodium;(2R)-4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylate;tert-butyl (2R)-4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-2-[2-(2-imidazol-1-ylethyl)piperidine-1-carbonyl]piperazine-1-carboxylate?

The IUPAC name of sodium;(2R)-4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylate;tert-butyl (2R)-4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-2-[2-(2-imidazol-1-ylethyl)piperidine-1-carbonyl]piperazine-1-carboxylate (CID 162240675) is sodium;(2R)-4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylate;tert-butyl (2R)-4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-2-[2-(2-imidazol-1-ylethyl)piperidine-1-carbonyl]piperazine-1-carboxylate.

What is the SMILES notation for sodium;(2R)-4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylate;tert-butyl (2R)-4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-2-[2-(2-imidazol-1-ylethyl)piperidine-1-carbonyl]piperazine-1-carboxylate?

The canonical SMILES for sodium;(2R)-4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylate;tert-butyl (2R)-4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-2-[2-(2-imidazol-1-ylethyl)piperidine-1-carbonyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C2c3ccc(Cl)cc3CCc3cc(Br)cnc32)C[C@@H]1C(=O)N1CCCCC1CCn1ccnc1.CC(C)(C)OC(=O)N1CCN(C2c3ccc(Cl)cc3CCc3cc(Br)cnc32)C[C@@H]1C(=O)[O-].[Na+].

What is the InChIKey of sodium;(2R)-4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylate;tert-butyl (2R)-4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-2-[2-(2-imidazol-1-ylethyl)piperidine-1-carbonyl]piperazine-1-carboxylate?

The InChIKey is HUQIFYZOXMGEHD-KGBBDTHLSA-M. The full InChI is InChI=1S/C34H42BrClN6O3.C24H27BrClN3O4.Na/c1-34(2,3)45-33(44)42-17-16-40(21-29(42)32(43)41-13-5-4-6-27(41)11-14-39-15-12-37-22-39)31-28-10-9-26(36)19-23(28)7-8-24-18-25(35)20-38-30(24)31;1-24(2,3)33-23(32)29-9-8-28(13-19(29)22(30)31)21-18-7-6-17(26)11-14(18)4-5-15-10-16(25)12-27-20(15)21;/h9-10,12,15,18-20,22,27,29,31H,4-8,11,13-14,16-17,21H2,1-3H3;6-7,10-12,19,21H,4-5,8-9,13H2,1-3H3,(H,30,31);/q;;+1/p-1/t27?,29-,31?;19-,21?;/m11./s1.

What are the key properties of sodium;(2R)-4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylate;tert-butyl (2R)-4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-2-[2-(2-imidazol-1-ylethyl)piperidine-1-carbonyl]piperazine-1-carboxylate?

sodium;(2R)-4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylate;tert-butyl (2R)-4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-2-[2-(2-imidazol-1-ylethyl)piperidine-1-carbonyl]piperazine-1-carboxylate has a molecular weight of 1256.94 g/mol, XLogP of 6.64, 7 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;(2R)-4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylate;tert-butyl (2R)-4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-2-[2-(2-imidazol-1-ylethyl)piperidine-1-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 162240675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).