2-[4-(2-trimethylsilylethoxymethyl)-13-oxa-2,4,10-triazatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraen-10-yl]benzoic acid

C23H29N3O4Si — CID 175821459

IUPAC2-[4-(2-trimethylsilylethoxymethyl)-13-oxa-2,4,10-triazatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraen-10-yl]benzoic acid
SMILESC[Si](C)(C)CCOCn1ccc2cc3c(nc21)COCCN3c1ccccc1C(=O)O
InChIInChI=1S/C23H29N3O4Si/c1-31(2,3)13-12-30-16-25-9-8-17-14-21-19(24-22(17)25)15-29-11-10-26(21)20-7-5-4-6-18(20)23(27)28/h4-9,14H,10-13,15-16H2,1-3H3,(H,27,28)
InChIKeyTUYKWBSJKSBSRG-UHFFFAOYSA-N
MW439.59 g/mol
LogP4.72
Rot. Bonds7

About 2-[4-(2-trimethylsilylethoxymethyl)-13-oxa-2,4,10-triazatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraen-10-yl]benzoic acid

2-[4-(2-trimethylsilylethoxymethyl)-13-oxa-2,4,10-triazatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraen-10-yl]benzoic acid (PubChem CID 175821459) has the molecular formula C23H29N3O4Si and a molecular weight of 439.59 g/mol. Its IUPAC name is 2-[4-(2-trimethylsilylethoxymethyl)-13-oxa-2,4,10-triazatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraen-10-yl]benzoic acid.

Molecular Properties

Compound Name2-[4-(2-trimethylsilylethoxymethyl)-13-oxa-2,4,10-triazatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraen-10-yl]benzoic acid
PubChem CID175821459
Molecular FormulaC23H29N3O4Si
Molecular Weight439.59 g/mol
Exact Mass439.19
IUPAC Name2-[4-(2-trimethylsilylethoxymethyl)-13-oxa-2,4,10-triazatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraen-10-yl]benzoic acid
SMILESC[Si](C)(C)CCOCn1ccc2cc3c(nc21)COCCN3c1ccccc1C(=O)O
InChIInChI=1S/C23H29N3O4Si/c1-31(2,3)13-12-30-16-25-9-8-17-14-21-19(24-22(17)25)15-29-11-10-26(21)20-7-5-4-6-18(20)23(27)28/h4-9,14H,10-13,15-16H2,1-3H3,(H,27,28)
InChIKeyTUYKWBSJKSBSRG-UHFFFAOYSA-N
XLogP4.72
TPSA76.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.59
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[4-(2-trimethylsilylethoxymethyl)-13-oxa-2,4,10-triazatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraen-10-yl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-trimethylsilylethoxymethyl)-13-oxa-2,4,10-triazatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraen-10-yl]benzoic acid?
The IUPAC name of 2-[4-(2-trimethylsilylethoxymethyl)-13-oxa-2,4,10-triazatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraen-10-yl]benzoic acid (CID 175821459) is 2-[4-(2-trimethylsilylethoxymethyl)-13-oxa-2,4,10-triazatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraen-10-yl]benzoic acid.
What is the SMILES notation for 2-[4-(2-trimethylsilylethoxymethyl)-13-oxa-2,4,10-triazatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraen-10-yl]benzoic acid?
The canonical SMILES for 2-[4-(2-trimethylsilylethoxymethyl)-13-oxa-2,4,10-triazatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraen-10-yl]benzoic acid is C[Si](C)(C)CCOCn1ccc2cc3c(nc21)COCCN3c1ccccc1C(=O)O.
What is the InChIKey of 2-[4-(2-trimethylsilylethoxymethyl)-13-oxa-2,4,10-triazatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraen-10-yl]benzoic acid?
The InChIKey is TUYKWBSJKSBSRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O4Si/c1-31(2,3)13-12-30-16-25-9-8-17-14-21-19(24-22(17)25)15-29-11-10-26(21)20-7-5-4-6-18(20)23(27)28/h4-9,14H,10-13,15-16H2,1-3H3,(H,27,28).
What are the key properties of 2-[4-(2-trimethylsilylethoxymethyl)-13-oxa-2,4,10-triazatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraen-10-yl]benzoic acid?
2-[4-(2-trimethylsilylethoxymethyl)-13-oxa-2,4,10-triazatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraen-10-yl]benzoic acid has a molecular weight of 439.59 g/mol, XLogP of 4.72, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-trimethylsilylethoxymethyl)-13-oxa-2,4,10-triazatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraen-10-yl]benzoic acid is sourced from PubChem (CID 175821459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).