tert-butyl (1R,3S,5R)-3-[6-(6-bromoquinoxalin-2-yl)-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate

C25H24BrN5O2 — CID 66982221

About tert-butyl (1R,3S,5R)-3-[6-(6-bromoquinoxalin-2-yl)-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate

tert-butyl (1R,3S,5R)-3-[6-(6-bromoquinoxalin-2-yl)-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate (PubChem CID 66982221) has the molecular formula C25H24BrN5O2 and a molecular weight of 506.40 g/mol. Its IUPAC name is tert-butyl (1R,3S,5R)-3-[6-(6-bromoquinoxalin-2-yl)-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (1R,3S,5R)-3-[6-(6-bromoquinoxalin-2-yl)-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
• PubChem CID: 66982221
• Molecular Formula: C25H24BrN5O2
• Molecular Weight: 506.40 g/mol
• Exact Mass: 505.11
• IUPAC Name: tert-butyl (1R,3S,5R)-3-[6-(6-bromoquinoxalin-2-yl)-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
• SMILES: CC(C)(C)OC(=O)N1[C@@H]2C[C@@H]2C[C@H]1c1nc2ccc(-c3cnc4cc(Br)ccc4n3)cc2[nH]1
• InChI: InChI=1S/C25H24BrN5O2/c1-25(2,3)33-24(32)31-21-9-14(21)10-22(31)23-29-17-6-4-13(8-19(17)30-23)20-12-27-18-11-15(26)5-7-16(18)28-20/h4-8,11-12,14,21-22H,9-10H2,1-3H3,(H,29,30)/t14-,21-,22+/m1/s1
• InChIKey: OODHGJSAAXUSGE-ZLUZWTFRSA-N
• XLogP: 6.01
• TPSA: 84.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.40
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,3S,5R)-3-[6-(6-bromoquinoxalin-2-yl)-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate?

The IUPAC name of tert-butyl (1R,3S,5R)-3-[6-(6-bromoquinoxalin-2-yl)-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate (CID 66982221) is tert-butyl (1R,3S,5R)-3-[6-(6-bromoquinoxalin-2-yl)-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate.

What is the SMILES notation for tert-butyl (1R,3S,5R)-3-[6-(6-bromoquinoxalin-2-yl)-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate?

The canonical SMILES for tert-butyl (1R,3S,5R)-3-[6-(6-bromoquinoxalin-2-yl)-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate is CC(C)(C)OC(=O)N1[C@@H]2C[C@@H]2C[C@H]1c1nc2ccc(-c3cnc4cc(Br)ccc4n3)cc2[nH]1.

What is the InChIKey of tert-butyl (1R,3S,5R)-3-[6-(6-bromoquinoxalin-2-yl)-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate?

The InChIKey is OODHGJSAAXUSGE-ZLUZWTFRSA-N. The full InChI is InChI=1S/C25H24BrN5O2/c1-25(2,3)33-24(32)31-21-9-14(21)10-22(31)23-29-17-6-4-13(8-19(17)30-23)20-12-27-18-11-15(26)5-7-16(18)28-20/h4-8,11-12,14,21-22H,9-10H2,1-3H3,(H,29,30)/t14-,21-,22+/m1/s1.

What are the key properties of tert-butyl (1R,3S,5R)-3-[6-(6-bromoquinoxalin-2-yl)-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate?

tert-butyl (1R,3S,5R)-3-[6-(6-bromoquinoxalin-2-yl)-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate has a molecular weight of 506.40 g/mol, XLogP of 6.01, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (1R,3S,5R)-3-[6-(6-bromoquinoxalin-2-yl)-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate is sourced from PubChem (CID 66982221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).