4-[4-[10,12-dioxo-5-(2-trimethylsilylethoxymethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl]piperidin-1-yl]butanenitrile

C24H34N6O3Si — CID 123536022

IUPAC4-[4-[10,12-dioxo-5-(2-trimethylsilylethoxymethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl]piperidin-1-yl]butanenitrile
SMILESC[Si](C)(C)CCOCn1ccc2c1ncc1c(=O)[nH]c(=O)n(C3CCN(CCCC#N)CC3)c12
InChIInChI=1S/C24H34N6O3Si/c1-34(2,3)15-14-33-17-29-13-8-19-21-20(16-26-22(19)29)23(31)27-24(32)30(21)18-6-11-28(12-7-18)10-5-4-9-25/h8,13,16,18H,4-7,10-12,14-15,17H2,1-3H3,(H,27,31,32)
InChIKeyCQOFHCACSFNKQY-UHFFFAOYSA-N
MW482.66 g/mol
LogP3.29
Rot. Bonds9

About 4-[4-[10,12-dioxo-5-(2-trimethylsilylethoxymethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl]piperidin-1-yl]butanenitrile

4-[4-[10,12-dioxo-5-(2-trimethylsilylethoxymethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl]piperidin-1-yl]butanenitrile (PubChem CID 123536022) has the molecular formula C24H34N6O3Si and a molecular weight of 482.66 g/mol. Its IUPAC name is 4-[4-[10,12-dioxo-5-(2-trimethylsilylethoxymethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl]piperidin-1-yl]butanenitrile.

Molecular Properties

Compound Name4-[4-[10,12-dioxo-5-(2-trimethylsilylethoxymethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl]piperidin-1-yl]butanenitrile
PubChem CID123536022
Molecular FormulaC24H34N6O3Si
Molecular Weight482.66 g/mol
Exact Mass482.25
IUPAC Name4-[4-[10,12-dioxo-5-(2-trimethylsilylethoxymethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl]piperidin-1-yl]butanenitrile
SMILESC[Si](C)(C)CCOCn1ccc2c1ncc1c(=O)[nH]c(=O)n(C3CCN(CCCC#N)CC3)c12
InChIInChI=1S/C24H34N6O3Si/c1-34(2,3)15-14-33-17-29-13-8-19-21-20(16-26-22(19)29)23(31)27-24(32)30(21)18-6-11-28(12-7-18)10-5-4-9-25/h8,13,16,18H,4-7,10-12,14-15,17H2,1-3H3,(H,27,31,32)
InChIKeyCQOFHCACSFNKQY-UHFFFAOYSA-N
XLogP3.29
TPSA108.94 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.66
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-[4-[10,12-dioxo-5-(2-trimethylsilylethoxymethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl]piperidin-1-yl]butanenitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[10,12-dioxo-5-(2-trimethylsilylethoxymethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl]piperidin-1-yl]butanenitrile?
The IUPAC name of 4-[4-[10,12-dioxo-5-(2-trimethylsilylethoxymethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl]piperidin-1-yl]butanenitrile (CID 123536022) is 4-[4-[10,12-dioxo-5-(2-trimethylsilylethoxymethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl]piperidin-1-yl]butanenitrile.
What is the SMILES notation for 4-[4-[10,12-dioxo-5-(2-trimethylsilylethoxymethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl]piperidin-1-yl]butanenitrile?
The canonical SMILES for 4-[4-[10,12-dioxo-5-(2-trimethylsilylethoxymethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl]piperidin-1-yl]butanenitrile is C[Si](C)(C)CCOCn1ccc2c1ncc1c(=O)[nH]c(=O)n(C3CCN(CCCC#N)CC3)c12.
What is the InChIKey of 4-[4-[10,12-dioxo-5-(2-trimethylsilylethoxymethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl]piperidin-1-yl]butanenitrile?
The InChIKey is CQOFHCACSFNKQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N6O3Si/c1-34(2,3)15-14-33-17-29-13-8-19-21-20(16-26-22(19)29)23(31)27-24(32)30(21)18-6-11-28(12-7-18)10-5-4-9-25/h8,13,16,18H,4-7,10-12,14-15,17H2,1-3H3,(H,27,31,32).
What are the key properties of 4-[4-[10,12-dioxo-5-(2-trimethylsilylethoxymethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl]piperidin-1-yl]butanenitrile?
4-[4-[10,12-dioxo-5-(2-trimethylsilylethoxymethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl]piperidin-1-yl]butanenitrile has a molecular weight of 482.66 g/mol, XLogP of 3.29, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[10,12-dioxo-5-(2-trimethylsilylethoxymethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl]piperidin-1-yl]butanenitrile is sourced from PubChem (CID 123536022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).