13-[4-(hydroxymethyl)cyclohexyl]-5-(2-trimethylsilylethoxymethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-10,12-dione

C22H32N4O4Si — CID 86726643

IUPAC13-[4-(hydroxymethyl)cyclohexyl]-5-(2-trimethylsilylethoxymethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-10,12-dione
SMILESC[Si](C)(C)CCOCn1ccc2c1ncc1c(=O)[nH]c(=O)n(C3CCC(CO)CC3)c12
InChIInChI=1S/C22H32N4O4Si/c1-31(2,3)11-10-30-14-25-9-8-17-19-18(12-23-20(17)25)21(28)24-22(29)26(19)16-6-4-15(13-27)5-7-16/h8-9,12,15-16,27H,4-7,10-11,13-14H2,1-3H3,(H,24,28,29)
InChIKeySOLXCKGNIYCUSR-UHFFFAOYSA-N
MW444.61 g/mol
LogP3.08
Rot. Bonds7

About 13-[4-(hydroxymethyl)cyclohexyl]-5-(2-trimethylsilylethoxymethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-10,12-dione

13-[4-(hydroxymethyl)cyclohexyl]-5-(2-trimethylsilylethoxymethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-10,12-dione (PubChem CID 86726643) has the molecular formula C22H32N4O4Si and a molecular weight of 444.61 g/mol. Its IUPAC name is 13-[4-(hydroxymethyl)cyclohexyl]-5-(2-trimethylsilylethoxymethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-10,12-dione.

Molecular Properties

Compound Name13-[4-(hydroxymethyl)cyclohexyl]-5-(2-trimethylsilylethoxymethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-10,12-dione
PubChem CID86726643
Molecular FormulaC22H32N4O4Si
Molecular Weight444.61 g/mol
Exact Mass444.22
IUPAC Name13-[4-(hydroxymethyl)cyclohexyl]-5-(2-trimethylsilylethoxymethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-10,12-dione
SMILESC[Si](C)(C)CCOCn1ccc2c1ncc1c(=O)[nH]c(=O)n(C3CCC(CO)CC3)c12
InChIInChI=1S/C22H32N4O4Si/c1-31(2,3)11-10-30-14-25-9-8-17-19-18(12-23-20(17)25)21(28)24-22(29)26(19)16-6-4-15(13-27)5-7-16/h8-9,12,15-16,27H,4-7,10-11,13-14H2,1-3H3,(H,24,28,29)
InChIKeySOLXCKGNIYCUSR-UHFFFAOYSA-N
XLogP3.08
TPSA102.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.61
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 13-[4-(hydroxymethyl)cyclohexyl]-5-(2-trimethylsilylethoxymethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-10,12-dione 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 13-[4-(hydroxymethyl)cyclohexyl]-5-(2-trimethylsilylethoxymethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-10,12-dione?
The IUPAC name of 13-[4-(hydroxymethyl)cyclohexyl]-5-(2-trimethylsilylethoxymethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-10,12-dione (CID 86726643) is 13-[4-(hydroxymethyl)cyclohexyl]-5-(2-trimethylsilylethoxymethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-10,12-dione.
What is the SMILES notation for 13-[4-(hydroxymethyl)cyclohexyl]-5-(2-trimethylsilylethoxymethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-10,12-dione?
The canonical SMILES for 13-[4-(hydroxymethyl)cyclohexyl]-5-(2-trimethylsilylethoxymethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-10,12-dione is C[Si](C)(C)CCOCn1ccc2c1ncc1c(=O)[nH]c(=O)n(C3CCC(CO)CC3)c12.
What is the InChIKey of 13-[4-(hydroxymethyl)cyclohexyl]-5-(2-trimethylsilylethoxymethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-10,12-dione?
The InChIKey is SOLXCKGNIYCUSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O4Si/c1-31(2,3)11-10-30-14-25-9-8-17-19-18(12-23-20(17)25)21(28)24-22(29)26(19)16-6-4-15(13-27)5-7-16/h8-9,12,15-16,27H,4-7,10-11,13-14H2,1-3H3,(H,24,28,29).
What are the key properties of 13-[4-(hydroxymethyl)cyclohexyl]-5-(2-trimethylsilylethoxymethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-10,12-dione?
13-[4-(hydroxymethyl)cyclohexyl]-5-(2-trimethylsilylethoxymethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-10,12-dione has a molecular weight of 444.61 g/mol, XLogP of 3.08, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 13-[4-(hydroxymethyl)cyclohexyl]-5-(2-trimethylsilylethoxymethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-10,12-dione is sourced from PubChem (CID 86726643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).