tert-butyl 5-(7-bromo-3H-benzo[e]benzimidazol-2-yl)-1-methyl-4-thia-2-azatricyclo[5.3.0.03,5]decane-2-carboxylate

C25H28BrN3O2S — CID 123601209

IUPACtert-butyl 5-(7-bromo-3H-benzo[e]benzimidazol-2-yl)-1-methyl-4-thia-2-azatricyclo[5.3.0.03,5]decane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C2SC2(c2nc3c(ccc4cc(Br)ccc43)[nH]2)CC2CCCC21C
InChIInChI=1S/C25H28BrN3O2S/c1-23(2,3)31-22(30)29-21-25(32-21,13-15-6-5-11-24(15,29)4)20-27-18-10-7-14-12-16(26)8-9-17(14)19(18)28-20/h7-10,12,15,21H,5-6,11,13H2,1-4H3,(H,27,28)
InChIKeySUDVCUCUUVLBKV-UHFFFAOYSA-N
MW514.49 g/mol
LogP6.95
Rot. Bonds1

About tert-butyl 5-(7-bromo-3H-benzo[e]benzimidazol-2-yl)-1-methyl-4-thia-2-azatricyclo[5.3.0.03,5]decane-2-carboxylate

tert-butyl 5-(7-bromo-3H-benzo[e]benzimidazol-2-yl)-1-methyl-4-thia-2-azatricyclo[5.3.0.03,5]decane-2-carboxylate (PubChem CID 123601209) has the molecular formula C25H28BrN3O2S and a molecular weight of 514.49 g/mol. Its IUPAC name is tert-butyl 5-(7-bromo-3H-benzo[e]benzimidazol-2-yl)-1-methyl-4-thia-2-azatricyclo[5.3.0.03,5]decane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-(7-bromo-3H-benzo[e]benzimidazol-2-yl)-1-methyl-4-thia-2-azatricyclo[5.3.0.03,5]decane-2-carboxylate
PubChem CID123601209
Molecular FormulaC25H28BrN3O2S
Molecular Weight514.49 g/mol
Exact Mass513.11
IUPAC Nametert-butyl 5-(7-bromo-3H-benzo[e]benzimidazol-2-yl)-1-methyl-4-thia-2-azatricyclo[5.3.0.03,5]decane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C2SC2(c2nc3c(ccc4cc(Br)ccc43)[nH]2)CC2CCCC21C
InChIInChI=1S/C25H28BrN3O2S/c1-23(2,3)31-22(30)29-21-25(32-21,13-15-6-5-11-24(15,29)4)20-27-18-10-7-14-12-16(26)8-9-17(14)19(18)28-20/h7-10,12,15,21H,5-6,11,13H2,1-4H3,(H,27,28)
InChIKeySUDVCUCUUVLBKV-UHFFFAOYSA-N
XLogP6.95
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.49
LogP ≤ 56.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(7-bromo-3H-benzo[e]benzimidazol-2-yl)-1-methyl-4-thia-2-azatricyclo[5.3.0.03,5]decane-2-carboxylate?
The IUPAC name of tert-butyl 5-(7-bromo-3H-benzo[e]benzimidazol-2-yl)-1-methyl-4-thia-2-azatricyclo[5.3.0.03,5]decane-2-carboxylate (CID 123601209) is tert-butyl 5-(7-bromo-3H-benzo[e]benzimidazol-2-yl)-1-methyl-4-thia-2-azatricyclo[5.3.0.03,5]decane-2-carboxylate.
What is the SMILES notation for tert-butyl 5-(7-bromo-3H-benzo[e]benzimidazol-2-yl)-1-methyl-4-thia-2-azatricyclo[5.3.0.03,5]decane-2-carboxylate?
The canonical SMILES for tert-butyl 5-(7-bromo-3H-benzo[e]benzimidazol-2-yl)-1-methyl-4-thia-2-azatricyclo[5.3.0.03,5]decane-2-carboxylate is CC(C)(C)OC(=O)N1C2SC2(c2nc3c(ccc4cc(Br)ccc43)[nH]2)CC2CCCC21C.
What is the InChIKey of tert-butyl 5-(7-bromo-3H-benzo[e]benzimidazol-2-yl)-1-methyl-4-thia-2-azatricyclo[5.3.0.03,5]decane-2-carboxylate?
The InChIKey is SUDVCUCUUVLBKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28BrN3O2S/c1-23(2,3)31-22(30)29-21-25(32-21,13-15-6-5-11-24(15,29)4)20-27-18-10-7-14-12-16(26)8-9-17(14)19(18)28-20/h7-10,12,15,21H,5-6,11,13H2,1-4H3,(H,27,28).
What are the key properties of tert-butyl 5-(7-bromo-3H-benzo[e]benzimidazol-2-yl)-1-methyl-4-thia-2-azatricyclo[5.3.0.03,5]decane-2-carboxylate?
tert-butyl 5-(7-bromo-3H-benzo[e]benzimidazol-2-yl)-1-methyl-4-thia-2-azatricyclo[5.3.0.03,5]decane-2-carboxylate has a molecular weight of 514.49 g/mol, XLogP of 6.95, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-(7-bromo-3H-benzo[e]benzimidazol-2-yl)-1-methyl-4-thia-2-azatricyclo[5.3.0.03,5]decane-2-carboxylate is sourced from PubChem (CID 123601209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).