methyl 6-[3-(cyclopropylamino)-2-methoxycarbonylphenyl]-1-(2-trimethylsilylethoxymethyl)benzimidazole-5-carboxylate

C26H33N3O5Si — CID 174079077

IUPACmethyl 6-[3-(cyclopropylamino)-2-methoxycarbonylphenyl]-1-(2-trimethylsilylethoxymethyl)benzimidazole-5-carboxylate
SMILESCOC(=O)c1cc2ncn(COCC[Si](C)(C)C)c2cc1-c1cccc(NC2CC2)c1C(=O)OC
InChIInChI=1S/C26H33N3O5Si/c1-32-25(30)20-13-22-23(29(15-27-22)16-34-11-12-35(3,4)5)14-19(20)18-7-6-8-21(28-17-9-10-17)24(18)26(31)33-2/h6-8,13-15,17,28H,9-12,16H2,1-5H3
InChIKeyWFWVQNSVPMKKJH-UHFFFAOYSA-N
MW495.65 g/mol
LogP5.16
Rot. Bonds10

About methyl 6-[3-(cyclopropylamino)-2-methoxycarbonylphenyl]-1-(2-trimethylsilylethoxymethyl)benzimidazole-5-carboxylate

methyl 6-[3-(cyclopropylamino)-2-methoxycarbonylphenyl]-1-(2-trimethylsilylethoxymethyl)benzimidazole-5-carboxylate (PubChem CID 174079077) has the molecular formula C26H33N3O5Si and a molecular weight of 495.65 g/mol. Its IUPAC name is methyl 6-[3-(cyclopropylamino)-2-methoxycarbonylphenyl]-1-(2-trimethylsilylethoxymethyl)benzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 6-[3-(cyclopropylamino)-2-methoxycarbonylphenyl]-1-(2-trimethylsilylethoxymethyl)benzimidazole-5-carboxylate
PubChem CID174079077
Molecular FormulaC26H33N3O5Si
Molecular Weight495.65 g/mol
Exact Mass495.22
IUPAC Namemethyl 6-[3-(cyclopropylamino)-2-methoxycarbonylphenyl]-1-(2-trimethylsilylethoxymethyl)benzimidazole-5-carboxylate
SMILESCOC(=O)c1cc2ncn(COCC[Si](C)(C)C)c2cc1-c1cccc(NC2CC2)c1C(=O)OC
InChIInChI=1S/C26H33N3O5Si/c1-32-25(30)20-13-22-23(29(15-27-22)16-34-11-12-35(3,4)5)14-19(20)18-7-6-8-21(28-17-9-10-17)24(18)26(31)33-2/h6-8,13-15,17,28H,9-12,16H2,1-5H3
InChIKeyWFWVQNSVPMKKJH-UHFFFAOYSA-N
XLogP5.16
TPSA91.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.65
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[3-(cyclopropylamino)-2-methoxycarbonylphenyl]-1-(2-trimethylsilylethoxymethyl)benzimidazole-5-carboxylate?
The IUPAC name of methyl 6-[3-(cyclopropylamino)-2-methoxycarbonylphenyl]-1-(2-trimethylsilylethoxymethyl)benzimidazole-5-carboxylate (CID 174079077) is methyl 6-[3-(cyclopropylamino)-2-methoxycarbonylphenyl]-1-(2-trimethylsilylethoxymethyl)benzimidazole-5-carboxylate.
What is the SMILES notation for methyl 6-[3-(cyclopropylamino)-2-methoxycarbonylphenyl]-1-(2-trimethylsilylethoxymethyl)benzimidazole-5-carboxylate?
The canonical SMILES for methyl 6-[3-(cyclopropylamino)-2-methoxycarbonylphenyl]-1-(2-trimethylsilylethoxymethyl)benzimidazole-5-carboxylate is COC(=O)c1cc2ncn(COCC[Si](C)(C)C)c2cc1-c1cccc(NC2CC2)c1C(=O)OC.
What is the InChIKey of methyl 6-[3-(cyclopropylamino)-2-methoxycarbonylphenyl]-1-(2-trimethylsilylethoxymethyl)benzimidazole-5-carboxylate?
The InChIKey is WFWVQNSVPMKKJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O5Si/c1-32-25(30)20-13-22-23(29(15-27-22)16-34-11-12-35(3,4)5)14-19(20)18-7-6-8-21(28-17-9-10-17)24(18)26(31)33-2/h6-8,13-15,17,28H,9-12,16H2,1-5H3.
What are the key properties of methyl 6-[3-(cyclopropylamino)-2-methoxycarbonylphenyl]-1-(2-trimethylsilylethoxymethyl)benzimidazole-5-carboxylate?
methyl 6-[3-(cyclopropylamino)-2-methoxycarbonylphenyl]-1-(2-trimethylsilylethoxymethyl)benzimidazole-5-carboxylate has a molecular weight of 495.65 g/mol, XLogP of 5.16, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[3-(cyclopropylamino)-2-methoxycarbonylphenyl]-1-(2-trimethylsilylethoxymethyl)benzimidazole-5-carboxylate is sourced from PubChem (CID 174079077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).