tert-butyl (1S,3R)-3-[6-[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6H-benzo[c]chromen-3-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate

C37H42BN3O5 — CID 86708729

About tert-butyl (1S,3R)-3-[6-[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6H-benzo[c]chromen-3-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate

tert-butyl (1S,3R)-3-[6-[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6H-benzo[c]chromen-3-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 86708729) has the molecular formula C37H42BN3O5 and a molecular weight of 619.57 g/mol. Its IUPAC name is tert-butyl (1S,3R)-3-[6-[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6H-benzo[c]chromen-3-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (1S,3R)-3-[6-[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6H-benzo[c]chromen-3-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
• PubChem CID: 86708729
• Molecular Formula: C37H42BN3O5
• Molecular Weight: 619.57 g/mol
• Exact Mass: 619.32
• IUPAC Name: tert-butyl (1S,3R)-3-[6-[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6H-benzo[c]chromen-3-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
• SMILES: CC(C)(C)OC(=O)N1[C@H]2CCC(C2)[C@@H]1c1nc2ccc(-c3ccc4c(c3)OCc3cc(B5OC(C)(C)C(C)(C)O5)ccc3-4)cc2[nH]1
• InChI: InChI=1S/C37H42BN3O5/c1-35(2,3)44-34(42)41-26-12-8-23(17-26)32(41)33-39-29-15-10-21(18-30(29)40-33)22-9-13-28-27-14-11-25(16-24(27)20-43-31(28)19-22)38-45-36(4,5)37(6,7)46-38/h9-11,13-16,18-19,23,26,32H,8,12,17,20H2,1-7H3,(H,39,40)/t23?,26-,32+/m0/s1
• InChIKey: IMZPJMYGBNNHPQ-BRZAFGOOSA-N
• XLogP: 7.55
• TPSA: 85.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.57
LogP ≤ 5	7.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,3R)-3-[6-[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6H-benzo[c]chromen-3-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?

The IUPAC name of tert-butyl (1S,3R)-3-[6-[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6H-benzo[c]chromen-3-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate (CID 86708729) is tert-butyl (1S,3R)-3-[6-[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6H-benzo[c]chromen-3-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate.

What is the SMILES notation for tert-butyl (1S,3R)-3-[6-[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6H-benzo[c]chromen-3-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?

The canonical SMILES for tert-butyl (1S,3R)-3-[6-[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6H-benzo[c]chromen-3-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate is CC(C)(C)OC(=O)N1[C@H]2CCC(C2)[C@@H]1c1nc2ccc(-c3ccc4c(c3)OCc3cc(B5OC(C)(C)C(C)(C)O5)ccc3-4)cc2[nH]1.

What is the InChIKey of tert-butyl (1S,3R)-3-[6-[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6H-benzo[c]chromen-3-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?

The InChIKey is IMZPJMYGBNNHPQ-BRZAFGOOSA-N. The full InChI is InChI=1S/C37H42BN3O5/c1-35(2,3)44-34(42)41-26-12-8-23(17-26)32(41)33-39-29-15-10-21(18-30(29)40-33)22-9-13-28-27-14-11-25(16-24(27)20-43-31(28)19-22)38-45-36(4,5)37(6,7)46-38/h9-11,13-16,18-19,23,26,32H,8,12,17,20H2,1-7H3,(H,39,40)/t23?,26-,32+/m0/s1.

What are the key properties of tert-butyl (1S,3R)-3-[6-[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6H-benzo[c]chromen-3-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?

tert-butyl (1S,3R)-3-[6-[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6H-benzo[c]chromen-3-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 619.57 g/mol, XLogP of 7.55, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (1S,3R)-3-[6-[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6H-benzo[c]chromen-3-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 86708729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).