tert-butyl 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-[[(2R)-3-hydroxy-3-(1H-imidazol-5-yl)-2-methylpropyl]amino]piperazine-1-carboxylate

C30H38BrClN6O3 — CID 142002774

About tert-butyl 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-[[(2R)-3-hydroxy-3-(1H-imidazol-5-yl)-2-methylpropyl]amino]piperazine-1-carboxylate

tert-butyl 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-[[(2R)-3-hydroxy-3-(1H-imidazol-5-yl)-2-methylpropyl]amino]piperazine-1-carboxylate (PubChem CID 142002774) has the molecular formula C30H38BrClN6O3 and a molecular weight of 646.03 g/mol. Its IUPAC name is tert-butyl 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-[[(2R)-3-hydroxy-3-(1H-imidazol-5-yl)-2-methylpropyl]amino]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 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-[[(2R)-3-hydroxy-3-(1H-imidazol-5-yl)-2-methylpropyl]amino]piperazine-1-carboxylate
• PubChem CID: 142002774
• Molecular Formula: C30H38BrClN6O3
• Molecular Weight: 646.03 g/mol
• Exact Mass: 644.19
• IUPAC Name: tert-butyl 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-[[(2R)-3-hydroxy-3-(1H-imidazol-5-yl)-2-methylpropyl]amino]piperazine-1-carboxylate
• SMILES: C[C@H](CNC1CN(C2c3ccc(Cl)cc3CCc3cc(Br)cnc32)CCN1C(=O)OC(C)(C)C)C(O)c1cnc[nH]1
• InChI: InChI=1S/C30H38BrClN6O3/c1-18(28(39)24-15-33-17-36-24)13-34-25-16-37(9-10-38(25)29(40)41-30(2,3)4)27-23-8-7-22(32)12-19(23)5-6-20-11-21(31)14-35-26(20)27/h7-8,11-12,14-15,17-18,25,27-28,34,39H,5-6,9-10,13,16H2,1-4H3,(H,33,36)/t18-,25?,27?,28?/m1/s1
• InChIKey: JJYVJDYSOFCWKK-PQAJEDMNSA-N
• XLogP: 5.25
• TPSA: 106.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.03
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 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-[[(2R)-3-hydroxy-3-(1H-imidazol-5-yl)-2-methylpropyl]amino]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 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-[[(2R)-3-hydroxy-3-(1H-imidazol-5-yl)-2-methylpropyl]amino]piperazine-1-carboxylate (CID 142002774) is tert-butyl 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-[[(2R)-3-hydroxy-3-(1H-imidazol-5-yl)-2-methylpropyl]amino]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 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-[[(2R)-3-hydroxy-3-(1H-imidazol-5-yl)-2-methylpropyl]amino]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 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-[[(2R)-3-hydroxy-3-(1H-imidazol-5-yl)-2-methylpropyl]amino]piperazine-1-carboxylate is C[C@H](CNC1CN(C2c3ccc(Cl)cc3CCc3cc(Br)cnc32)CCN1C(=O)OC(C)(C)C)C(O)c1cnc[nH]1.

What is the InChIKey of tert-butyl 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-[[(2R)-3-hydroxy-3-(1H-imidazol-5-yl)-2-methylpropyl]amino]piperazine-1-carboxylate?

The InChIKey is JJYVJDYSOFCWKK-PQAJEDMNSA-N. The full InChI is InChI=1S/C30H38BrClN6O3/c1-18(28(39)24-15-33-17-36-24)13-34-25-16-37(9-10-38(25)29(40)41-30(2,3)4)27-23-8-7-22(32)12-19(23)5-6-20-11-21(31)14-35-26(20)27/h7-8,11-12,14-15,17-18,25,27-28,34,39H,5-6,9-10,13,16H2,1-4H3,(H,33,36)/t18-,25?,27?,28?/m1/s1.

What are the key properties of tert-butyl 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-[[(2R)-3-hydroxy-3-(1H-imidazol-5-yl)-2-methylpropyl]amino]piperazine-1-carboxylate?

tert-butyl 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-[[(2R)-3-hydroxy-3-(1H-imidazol-5-yl)-2-methylpropyl]amino]piperazine-1-carboxylate has a molecular weight of 646.03 g/mol, XLogP of 5.25, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 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-[[(2R)-3-hydroxy-3-(1H-imidazol-5-yl)-2-methylpropyl]amino]piperazine-1-carboxylate is sourced from PubChem (CID 142002774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).