2-[11-methyl-4-(2-trimethylsilylethoxymethyl)-13-oxa-2,4,10-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraen-10-yl]benzoic acid

C23H29N3O4Si — CID 175828417

IUPAC2-[11-methyl-4-(2-trimethylsilylethoxymethyl)-13-oxa-2,4,10-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraen-10-yl]benzoic acid
SMILESCC1COc2nc3c(ccn3COCC[Si](C)(C)C)cc2N1c1ccccc1C(=O)O
InChIInChI=1S/C23H29N3O4Si/c1-16-14-30-22-20(26(16)19-8-6-5-7-18(19)23(27)28)13-17-9-10-25(21(17)24-22)15-29-11-12-31(2,3)4/h5-10,13,16H,11-12,14-15H2,1-4H3,(H,27,28)
InChIKeyMJMMGTFBYKAIAK-UHFFFAOYSA-N
MW439.59 g/mol
LogP4.97
Rot. Bonds7

About 2-[11-methyl-4-(2-trimethylsilylethoxymethyl)-13-oxa-2,4,10-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraen-10-yl]benzoic acid

2-[11-methyl-4-(2-trimethylsilylethoxymethyl)-13-oxa-2,4,10-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraen-10-yl]benzoic acid (PubChem CID 175828417) has the molecular formula C23H29N3O4Si and a molecular weight of 439.59 g/mol. Its IUPAC name is 2-[11-methyl-4-(2-trimethylsilylethoxymethyl)-13-oxa-2,4,10-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraen-10-yl]benzoic acid.

Molecular Properties

Compound Name2-[11-methyl-4-(2-trimethylsilylethoxymethyl)-13-oxa-2,4,10-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraen-10-yl]benzoic acid
PubChem CID175828417
Molecular FormulaC23H29N3O4Si
Molecular Weight439.59 g/mol
Exact Mass439.19
IUPAC Name2-[11-methyl-4-(2-trimethylsilylethoxymethyl)-13-oxa-2,4,10-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraen-10-yl]benzoic acid
SMILESCC1COc2nc3c(ccn3COCC[Si](C)(C)C)cc2N1c1ccccc1C(=O)O
InChIInChI=1S/C23H29N3O4Si/c1-16-14-30-22-20(26(16)19-8-6-5-7-18(19)23(27)28)13-17-9-10-25(21(17)24-22)15-29-11-12-31(2,3)4/h5-10,13,16H,11-12,14-15H2,1-4H3,(H,27,28)
InChIKeyMJMMGTFBYKAIAK-UHFFFAOYSA-N
XLogP4.97
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 ≤ 54.97
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-[11-methyl-4-(2-trimethylsilylethoxymethyl)-13-oxa-2,4,10-triazatricyclo[7.4.0.03,7]trideca-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-[11-methyl-4-(2-trimethylsilylethoxymethyl)-13-oxa-2,4,10-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraen-10-yl]benzoic acid?
The IUPAC name of 2-[11-methyl-4-(2-trimethylsilylethoxymethyl)-13-oxa-2,4,10-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraen-10-yl]benzoic acid (CID 175828417) is 2-[11-methyl-4-(2-trimethylsilylethoxymethyl)-13-oxa-2,4,10-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraen-10-yl]benzoic acid.
What is the SMILES notation for 2-[11-methyl-4-(2-trimethylsilylethoxymethyl)-13-oxa-2,4,10-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraen-10-yl]benzoic acid?
The canonical SMILES for 2-[11-methyl-4-(2-trimethylsilylethoxymethyl)-13-oxa-2,4,10-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraen-10-yl]benzoic acid is CC1COc2nc3c(ccn3COCC[Si](C)(C)C)cc2N1c1ccccc1C(=O)O.
What is the InChIKey of 2-[11-methyl-4-(2-trimethylsilylethoxymethyl)-13-oxa-2,4,10-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraen-10-yl]benzoic acid?
The InChIKey is MJMMGTFBYKAIAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O4Si/c1-16-14-30-22-20(26(16)19-8-6-5-7-18(19)23(27)28)13-17-9-10-25(21(17)24-22)15-29-11-12-31(2,3)4/h5-10,13,16H,11-12,14-15H2,1-4H3,(H,27,28).
What are the key properties of 2-[11-methyl-4-(2-trimethylsilylethoxymethyl)-13-oxa-2,4,10-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraen-10-yl]benzoic acid?
2-[11-methyl-4-(2-trimethylsilylethoxymethyl)-13-oxa-2,4,10-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraen-10-yl]benzoic acid has a molecular weight of 439.59 g/mol, XLogP of 4.97, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[11-methyl-4-(2-trimethylsilylethoxymethyl)-13-oxa-2,4,10-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraen-10-yl]benzoic acid is sourced from PubChem (CID 175828417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).