6-[4-[2-ethyl-1-(1,2,4-triazol-1-yl)butyl]anilino]-1-(2-trimethylsilylethoxymethyl)quinolin-2-one

C29H39N5O2Si — CID 154686648

IUPAC6-[4-[2-ethyl-1-(1,2,4-triazol-1-yl)butyl]anilino]-1-(2-trimethylsilylethoxymethyl)quinolin-2-one
SMILESCCC(CC)C(c1ccc(Nc2ccc3c(ccc(=O)n3COCC[Si](C)(C)C)c2)cc1)n1cncn1
InChIInChI=1S/C29H39N5O2Si/c1-6-22(7-2)29(34-20-30-19-31-34)23-8-11-25(12-9-23)32-26-13-14-27-24(18-26)10-15-28(35)33(27)21-36-16-17-37(3,4)5/h8-15,18-20,22,29,32H,6-7,16-17,21H2,1-5H3
InChIKeyTUCFEJMGNSRGAM-UHFFFAOYSA-N
MW517.75 g/mol
LogP6.67
Rot. Bonds12

About 6-[4-[2-ethyl-1-(1,2,4-triazol-1-yl)butyl]anilino]-1-(2-trimethylsilylethoxymethyl)quinolin-2-one

6-[4-[2-ethyl-1-(1,2,4-triazol-1-yl)butyl]anilino]-1-(2-trimethylsilylethoxymethyl)quinolin-2-one (PubChem CID 154686648) has the molecular formula C29H39N5O2Si and a molecular weight of 517.75 g/mol. Its IUPAC name is 6-[4-[2-ethyl-1-(1,2,4-triazol-1-yl)butyl]anilino]-1-(2-trimethylsilylethoxymethyl)quinolin-2-one.

Molecular Properties

Compound Name6-[4-[2-ethyl-1-(1,2,4-triazol-1-yl)butyl]anilino]-1-(2-trimethylsilylethoxymethyl)quinolin-2-one
PubChem CID154686648
Molecular FormulaC29H39N5O2Si
Molecular Weight517.75 g/mol
Exact Mass517.29
IUPAC Name6-[4-[2-ethyl-1-(1,2,4-triazol-1-yl)butyl]anilino]-1-(2-trimethylsilylethoxymethyl)quinolin-2-one
SMILESCCC(CC)C(c1ccc(Nc2ccc3c(ccc(=O)n3COCC[Si](C)(C)C)c2)cc1)n1cncn1
InChIInChI=1S/C29H39N5O2Si/c1-6-22(7-2)29(34-20-30-19-31-34)23-8-11-25(12-9-23)32-26-13-14-27-24(18-26)10-15-28(35)33(27)21-36-16-17-37(3,4)5/h8-15,18-20,22,29,32H,6-7,16-17,21H2,1-5H3
InChIKeyTUCFEJMGNSRGAM-UHFFFAOYSA-N
XLogP6.67
TPSA73.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.75
LogP ≤ 56.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 6-[4-[2-ethyl-1-(1,2,4-triazol-1-yl)butyl]anilino]-1-(2-trimethylsilylethoxymethyl)quinolin-2-one?
The IUPAC name of 6-[4-[2-ethyl-1-(1,2,4-triazol-1-yl)butyl]anilino]-1-(2-trimethylsilylethoxymethyl)quinolin-2-one (CID 154686648) is 6-[4-[2-ethyl-1-(1,2,4-triazol-1-yl)butyl]anilino]-1-(2-trimethylsilylethoxymethyl)quinolin-2-one.
What is the SMILES notation for 6-[4-[2-ethyl-1-(1,2,4-triazol-1-yl)butyl]anilino]-1-(2-trimethylsilylethoxymethyl)quinolin-2-one?
The canonical SMILES for 6-[4-[2-ethyl-1-(1,2,4-triazol-1-yl)butyl]anilino]-1-(2-trimethylsilylethoxymethyl)quinolin-2-one is CCC(CC)C(c1ccc(Nc2ccc3c(ccc(=O)n3COCC[Si](C)(C)C)c2)cc1)n1cncn1.
What is the InChIKey of 6-[4-[2-ethyl-1-(1,2,4-triazol-1-yl)butyl]anilino]-1-(2-trimethylsilylethoxymethyl)quinolin-2-one?
The InChIKey is TUCFEJMGNSRGAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N5O2Si/c1-6-22(7-2)29(34-20-30-19-31-34)23-8-11-25(12-9-23)32-26-13-14-27-24(18-26)10-15-28(35)33(27)21-36-16-17-37(3,4)5/h8-15,18-20,22,29,32H,6-7,16-17,21H2,1-5H3.
What are the key properties of 6-[4-[2-ethyl-1-(1,2,4-triazol-1-yl)butyl]anilino]-1-(2-trimethylsilylethoxymethyl)quinolin-2-one?
6-[4-[2-ethyl-1-(1,2,4-triazol-1-yl)butyl]anilino]-1-(2-trimethylsilylethoxymethyl)quinolin-2-one has a molecular weight of 517.75 g/mol, XLogP of 6.67, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[2-ethyl-1-(1,2,4-triazol-1-yl)butyl]anilino]-1-(2-trimethylsilylethoxymethyl)quinolin-2-one is sourced from PubChem (CID 154686648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).