ethyl 3-[5-methyl-2-(3-pyridin-4-ylpropanoyl)-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-7H-cyclopenta[b]pyridine-6-carboxylate

C29H36N4O4Si — CID 58506201

IUPACethyl 3-[5-methyl-2-(3-pyridin-4-ylpropanoyl)-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-7H-cyclopenta[b]pyridine-6-carboxylate
SMILESCCOC(=O)C1=Cc2cc(-c3nc(C(=O)CCc4ccncc4)n(COCC[Si](C)(C)C)c3C)cnc2C1
InChIInChI=1S/C29H36N4O4Si/c1-6-37-29(35)23-15-22-16-24(18-31-25(22)17-23)27-20(2)33(19-36-13-14-38(3,4)5)28(32-27)26(34)8-7-21-9-11-30-12-10-21/h9-12,15-16,18H,6-8,13-14,17,19H2,1-5H3
InChIKeyHUMZFTRVAOIFLW-UHFFFAOYSA-N
MW532.72 g/mol
LogP5.28
Rot. Bonds12

About ethyl 3-[5-methyl-2-(3-pyridin-4-ylpropanoyl)-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-7H-cyclopenta[b]pyridine-6-carboxylate

ethyl 3-[5-methyl-2-(3-pyridin-4-ylpropanoyl)-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-7H-cyclopenta[b]pyridine-6-carboxylate (PubChem CID 58506201) has the molecular formula C29H36N4O4Si and a molecular weight of 532.72 g/mol. Its IUPAC name is ethyl 3-[5-methyl-2-(3-pyridin-4-ylpropanoyl)-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-7H-cyclopenta[b]pyridine-6-carboxylate.

Molecular Properties

Compound Nameethyl 3-[5-methyl-2-(3-pyridin-4-ylpropanoyl)-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-7H-cyclopenta[b]pyridine-6-carboxylate
PubChem CID58506201
Molecular FormulaC29H36N4O4Si
Molecular Weight532.72 g/mol
Exact Mass532.25
IUPAC Nameethyl 3-[5-methyl-2-(3-pyridin-4-ylpropanoyl)-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-7H-cyclopenta[b]pyridine-6-carboxylate
SMILESCCOC(=O)C1=Cc2cc(-c3nc(C(=O)CCc4ccncc4)n(COCC[Si](C)(C)C)c3C)cnc2C1
InChIInChI=1S/C29H36N4O4Si/c1-6-37-29(35)23-15-22-16-24(18-31-25(22)17-23)27-20(2)33(19-36-13-14-38(3,4)5)28(32-27)26(34)8-7-21-9-11-30-12-10-21/h9-12,15-16,18H,6-8,13-14,17,19H2,1-5H3
InChIKeyHUMZFTRVAOIFLW-UHFFFAOYSA-N
XLogP5.28
TPSA96.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.72
LogP ≤ 55.28
H-Bond Donors ≤ 50
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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Related Compounds

1-[4-bromo-5-methyl-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-3-pyridin-4-ylpropan-1-one
CID 58506055
4-[3-[4-bromo-5-methyl-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-3-oxopropyl]benzonitrile
CID 58506045
ethyl 4,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrrole-2-carboxylate
CID 59180122
2-[2-ethoxycarbonyl-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-2-oxoacetic acid
CID 177253844
ethyl 2-methyl-1-(2-trimethylsilylethoxymethyl)thieno[2,3-d]imidazole-5-carboxylate
CID 22387741
ethyl 7-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-c]pyridine-2-carboxylate
CID 166476125
ethyl 2,6-dimethyl-1-(2-trimethylsilylethoxymethyl)thieno[2,3-d]imidazole-5-carboxylate
CID 166094894
1-[5-methoxy-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]propan-1-one
CID 22477777
ethyl 5-[4-methyl-2-(3-pyridin-4-ylpropanoyl)-3H-pyrrol-5-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
CID 58506161
ethyl 6-oxo-1-(2-trimethylsilylethoxymethyl)pyrimidine-4-carboxylate
CID 59006647
ethyl 5-methyl-1-(2-trimethylsilylethoxymethyl)imidazole-4-carboxylate
CID 59677265
ethyl 3-(2-trimethylsilylethoxymethyl)imidazole-4-carboxylate
CID 123609397

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[5-methyl-2-(3-pyridin-4-ylpropanoyl)-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-7H-cyclopenta[b]pyridine-6-carboxylate?
The IUPAC name of ethyl 3-[5-methyl-2-(3-pyridin-4-ylpropanoyl)-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-7H-cyclopenta[b]pyridine-6-carboxylate (CID 58506201) is ethyl 3-[5-methyl-2-(3-pyridin-4-ylpropanoyl)-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-7H-cyclopenta[b]pyridine-6-carboxylate.
What is the SMILES notation for ethyl 3-[5-methyl-2-(3-pyridin-4-ylpropanoyl)-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-7H-cyclopenta[b]pyridine-6-carboxylate?
The canonical SMILES for ethyl 3-[5-methyl-2-(3-pyridin-4-ylpropanoyl)-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-7H-cyclopenta[b]pyridine-6-carboxylate is CCOC(=O)C1=Cc2cc(-c3nc(C(=O)CCc4ccncc4)n(COCC[Si](C)(C)C)c3C)cnc2C1.
What is the InChIKey of ethyl 3-[5-methyl-2-(3-pyridin-4-ylpropanoyl)-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-7H-cyclopenta[b]pyridine-6-carboxylate?
The InChIKey is HUMZFTRVAOIFLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N4O4Si/c1-6-37-29(35)23-15-22-16-24(18-31-25(22)17-23)27-20(2)33(19-36-13-14-38(3,4)5)28(32-27)26(34)8-7-21-9-11-30-12-10-21/h9-12,15-16,18H,6-8,13-14,17,19H2,1-5H3.
What are the key properties of ethyl 3-[5-methyl-2-(3-pyridin-4-ylpropanoyl)-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-7H-cyclopenta[b]pyridine-6-carboxylate?
ethyl 3-[5-methyl-2-(3-pyridin-4-ylpropanoyl)-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-7H-cyclopenta[b]pyridine-6-carboxylate has a molecular weight of 532.72 g/mol, XLogP of 5.28, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[5-methyl-2-(3-pyridin-4-ylpropanoyl)-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-7H-cyclopenta[b]pyridine-6-carboxylate is sourced from PubChem (CID 58506201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).