methyl 2,2-dimethyl-3-[[5-[4-[5-pyridin-3-yloxy-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoate

C30H37N5O5Si — CID 123607257

IUPACmethyl 2,2-dimethyl-3-[[5-[4-[5-pyridin-3-yloxy-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoate
SMILESCOC(=O)C(C)(C)COc1ccc(-c2ccc(-c3nc(Oc4cccnc4)n(COCC[Si](C)(C)C)n3)cc2)cn1
InChIInChI=1S/C30H37N5O5Si/c1-30(2,28(36)37-3)20-39-26-14-13-24(18-32-26)22-9-11-23(12-10-22)27-33-29(40-25-8-7-15-31-19-25)35(34-27)21-38-16-17-41(4,5)6/h7-15,18-19H,16-17,20-21H2,1-6H3
InChIKeyKDTZDZMHBGWMDM-UHFFFAOYSA-N
MW575.74 g/mol
LogP6.08
Rot. Bonds13

About methyl 2,2-dimethyl-3-[[5-[4-[5-pyridin-3-yloxy-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoate

methyl 2,2-dimethyl-3-[[5-[4-[5-pyridin-3-yloxy-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoate (PubChem CID 123607257) has the molecular formula C30H37N5O5Si and a molecular weight of 575.74 g/mol. Its IUPAC name is methyl 2,2-dimethyl-3-[[5-[4-[5-pyridin-3-yloxy-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoate.

Molecular Properties

Compound Namemethyl 2,2-dimethyl-3-[[5-[4-[5-pyridin-3-yloxy-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoate
PubChem CID123607257
Molecular FormulaC30H37N5O5Si
Molecular Weight575.74 g/mol
Exact Mass575.26
IUPAC Namemethyl 2,2-dimethyl-3-[[5-[4-[5-pyridin-3-yloxy-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoate
SMILESCOC(=O)C(C)(C)COc1ccc(-c2ccc(-c3nc(Oc4cccnc4)n(COCC[Si](C)(C)C)n3)cc2)cn1
InChIInChI=1S/C30H37N5O5Si/c1-30(2,28(36)37-3)20-39-26-14-13-24(18-32-26)22-9-11-23(12-10-22)27-33-29(40-25-8-7-15-31-19-25)35(34-27)21-38-16-17-41(4,5)6/h7-15,18-19H,16-17,20-21H2,1-6H3
InChIKeyKDTZDZMHBGWMDM-UHFFFAOYSA-N
XLogP6.08
TPSA110.48 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.74
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze methyl 2,2-dimethyl-3-[[5-[4-[5-pyridin-3-yloxy-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2,2-dimethyl-3-[[5-[4-[5-pyridin-3-yloxy-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoate?
The IUPAC name of methyl 2,2-dimethyl-3-[[5-[4-[5-pyridin-3-yloxy-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoate (CID 123607257) is methyl 2,2-dimethyl-3-[[5-[4-[5-pyridin-3-yloxy-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoate.
What is the SMILES notation for methyl 2,2-dimethyl-3-[[5-[4-[5-pyridin-3-yloxy-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoate?
The canonical SMILES for methyl 2,2-dimethyl-3-[[5-[4-[5-pyridin-3-yloxy-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoate is COC(=O)C(C)(C)COc1ccc(-c2ccc(-c3nc(Oc4cccnc4)n(COCC[Si](C)(C)C)n3)cc2)cn1.
What is the InChIKey of methyl 2,2-dimethyl-3-[[5-[4-[5-pyridin-3-yloxy-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoate?
The InChIKey is KDTZDZMHBGWMDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N5O5Si/c1-30(2,28(36)37-3)20-39-26-14-13-24(18-32-26)22-9-11-23(12-10-22)27-33-29(40-25-8-7-15-31-19-25)35(34-27)21-38-16-17-41(4,5)6/h7-15,18-19H,16-17,20-21H2,1-6H3.
What are the key properties of methyl 2,2-dimethyl-3-[[5-[4-[5-pyridin-3-yloxy-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoate?
methyl 2,2-dimethyl-3-[[5-[4-[5-pyridin-3-yloxy-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoate has a molecular weight of 575.74 g/mol, XLogP of 6.08, 13 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,2-dimethyl-3-[[5-[4-[5-pyridin-3-yloxy-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoate is sourced from PubChem (CID 123607257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).