methyl (2S)-9-bromo-2-[tert-butyl(dimethyl)silyl]oxy-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxylate

C19H27BrN2O3Si — CID 150511749

IUPACmethyl (2S)-9-bromo-2-[tert-butyl(dimethyl)silyl]oxy-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxylate
SMILESCOC(=O)c1cc(Br)c2c(c1)nc1n2C[C@@H](O[Si](C)(C)C(C)(C)C)CC1
InChIInChI=1S/C19H27BrN2O3Si/c1-19(2,3)26(5,6)25-13-7-8-16-21-15-10-12(18(23)24-4)9-14(20)17(15)22(16)11-13/h9-10,13H,7-8,11H2,1-6H3/t13-/m0/s1
InChIKeyHZZLGXXZZXIDAY-ZDUSSCGKSA-N
MW439.43 g/mol
LogP4.92
Rot. Bonds3

About methyl (2S)-9-bromo-2-[tert-butyl(dimethyl)silyl]oxy-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxylate

methyl (2S)-9-bromo-2-[tert-butyl(dimethyl)silyl]oxy-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxylate (PubChem CID 150511749) has the molecular formula C19H27BrN2O3Si and a molecular weight of 439.43 g/mol. Its IUPAC name is methyl (2S)-9-bromo-2-[tert-butyl(dimethyl)silyl]oxy-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-9-bromo-2-[tert-butyl(dimethyl)silyl]oxy-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxylate
PubChem CID150511749
Molecular FormulaC19H27BrN2O3Si
Molecular Weight439.43 g/mol
Exact Mass438.10
IUPAC Namemethyl (2S)-9-bromo-2-[tert-butyl(dimethyl)silyl]oxy-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxylate
SMILESCOC(=O)c1cc(Br)c2c(c1)nc1n2C[C@@H](O[Si](C)(C)C(C)(C)C)CC1
InChIInChI=1S/C19H27BrN2O3Si/c1-19(2,3)26(5,6)25-13-7-8-16-21-15-10-12(18(23)24-4)9-14(20)17(15)22(16)11-13/h9-10,13H,7-8,11H2,1-6H3/t13-/m0/s1
InChIKeyHZZLGXXZZXIDAY-ZDUSSCGKSA-N
XLogP4.92
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.43
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-9-bromo-2-[tert-butyl(dimethyl)silyl]oxy-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxylate?
The IUPAC name of methyl (2S)-9-bromo-2-[tert-butyl(dimethyl)silyl]oxy-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxylate (CID 150511749) is methyl (2S)-9-bromo-2-[tert-butyl(dimethyl)silyl]oxy-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxylate.
What is the SMILES notation for methyl (2S)-9-bromo-2-[tert-butyl(dimethyl)silyl]oxy-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxylate?
The canonical SMILES for methyl (2S)-9-bromo-2-[tert-butyl(dimethyl)silyl]oxy-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxylate is COC(=O)c1cc(Br)c2c(c1)nc1n2C[C@@H](O[Si](C)(C)C(C)(C)C)CC1.
What is the InChIKey of methyl (2S)-9-bromo-2-[tert-butyl(dimethyl)silyl]oxy-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxylate?
The InChIKey is HZZLGXXZZXIDAY-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H27BrN2O3Si/c1-19(2,3)26(5,6)25-13-7-8-16-21-15-10-12(18(23)24-4)9-14(20)17(15)22(16)11-13/h9-10,13H,7-8,11H2,1-6H3/t13-/m0/s1.
What are the key properties of methyl (2S)-9-bromo-2-[tert-butyl(dimethyl)silyl]oxy-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxylate?
methyl (2S)-9-bromo-2-[tert-butyl(dimethyl)silyl]oxy-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxylate has a molecular weight of 439.43 g/mol, XLogP of 4.92, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-9-bromo-2-[tert-butyl(dimethyl)silyl]oxy-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxylate is sourced from PubChem (CID 150511749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).