2-[[4-[11-methyl-10-oxo-5-(2-trimethylsilylethoxymethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl]cyclohexyl]methylamino]acetonitrile

C25H38N6O2Si — CID 123190683

IUPAC2-[[4-[11-methyl-10-oxo-5-(2-trimethylsilylethoxymethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl]cyclohexyl]methylamino]acetonitrile
SMILESCN1CN(C2CCC(CNCC#N)CC2)c2c(cnc3c2ccn3COCC[Si](C)(C)C)C1=O
InChIInChI=1S/C25H38N6O2Si/c1-29-17-31(20-7-5-19(6-8-20)15-27-11-10-26)23-21-9-12-30(18-33-13-14-34(2,3)4)24(21)28-16-22(23)25(29)32/h9,12,16,19-20,27H,5-8,11,13-15,17-18H2,1-4H3
InChIKeyDREQIBKGDBOILS-UHFFFAOYSA-N
MW482.71 g/mol
LogP3.87
Rot. Bonds9

About 2-[[4-[11-methyl-10-oxo-5-(2-trimethylsilylethoxymethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl]cyclohexyl]methylamino]acetonitrile

2-[[4-[11-methyl-10-oxo-5-(2-trimethylsilylethoxymethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl]cyclohexyl]methylamino]acetonitrile (PubChem CID 123190683) has the molecular formula C25H38N6O2Si and a molecular weight of 482.71 g/mol. Its IUPAC name is 2-[[4-[11-methyl-10-oxo-5-(2-trimethylsilylethoxymethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl]cyclohexyl]methylamino]acetonitrile.

Molecular Properties

Compound Name2-[[4-[11-methyl-10-oxo-5-(2-trimethylsilylethoxymethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl]cyclohexyl]methylamino]acetonitrile
PubChem CID123190683
Molecular FormulaC25H38N6O2Si
Molecular Weight482.71 g/mol
Exact Mass482.28
IUPAC Name2-[[4-[11-methyl-10-oxo-5-(2-trimethylsilylethoxymethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl]cyclohexyl]methylamino]acetonitrile
SMILESCN1CN(C2CCC(CNCC#N)CC2)c2c(cnc3c2ccn3COCC[Si](C)(C)C)C1=O
InChIInChI=1S/C25H38N6O2Si/c1-29-17-31(20-7-5-19(6-8-20)15-27-11-10-26)23-21-9-12-30(18-33-13-14-34(2,3)4)24(21)28-16-22(23)25(29)32/h9,12,16,19-20,27H,5-8,11,13-15,17-18H2,1-4H3
InChIKeyDREQIBKGDBOILS-UHFFFAOYSA-N
XLogP3.87
TPSA86.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.71
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[[4-[11-methyl-10-oxo-5-(2-trimethylsilylethoxymethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl]cyclohexyl]methylamino]acetonitrile with MolForge

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

Launch Full Analysis

Related Compounds

13-cyclohexyl-11-methyl-5-(2-trimethylsilylethoxymethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one
CID 90335875
13-[4-(dimethoxymethyl)cyclohexyl]-11-methyl-5-(2-trimethylsilylethoxymethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one
CID 123788808
4-[10-oxo-11-(2,2,2-trifluoroethyl)-5-(2-trimethylsilylethoxymethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl]cyclohexane-1-carbaldehyde
CID 90336041
tert-butyl N-[[4-[11-(methoxymethyl)-10-oxo-5-(2-trimethylsilylethoxymethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl]cyclohexyl]methyl]-N-(2,2,2-trifluoroethyl)carbamate
CID 90335858
13-[4-[(1,1-dioxo-1,2-thiazolidin-2-yl)methyl]cyclohexyl]-11-(2,2,2-trifluoroethyl)-5-(2-trimethylsilylethoxymethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one
CID 154441608
tert-butyl N-[[4-[10-oxo-5-(2-trimethylsilylethoxymethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl]cyclohexyl]methyl]-N-(2,2,2-trifluoroethyl)carbamate
CID 90335904
tert-butyl N-(2,2-difluoroethyl)-N-[[4-[10-oxo-5-(2-trimethylsilylethoxymethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl]cyclohexyl]methyl]carbamate
CID 123452854
1-[4-(aminomethyl)cyclohexyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-h][1,6]naphthyridin-4-one
CID 140773229
4-[4-oxo-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-h][1,6]naphthyridin-1-yl]cyclohexane-1-carbaldehyde
CID 140773218
13-[4-(aminomethyl)cyclohexyl]-11-methyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one
CID 144680913
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
4-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-5-carbaldehyde
CID 86676739

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[11-methyl-10-oxo-5-(2-trimethylsilylethoxymethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl]cyclohexyl]methylamino]acetonitrile?
The IUPAC name of 2-[[4-[11-methyl-10-oxo-5-(2-trimethylsilylethoxymethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl]cyclohexyl]methylamino]acetonitrile (CID 123190683) is 2-[[4-[11-methyl-10-oxo-5-(2-trimethylsilylethoxymethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl]cyclohexyl]methylamino]acetonitrile.
What is the SMILES notation for 2-[[4-[11-methyl-10-oxo-5-(2-trimethylsilylethoxymethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl]cyclohexyl]methylamino]acetonitrile?
The canonical SMILES for 2-[[4-[11-methyl-10-oxo-5-(2-trimethylsilylethoxymethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl]cyclohexyl]methylamino]acetonitrile is CN1CN(C2CCC(CNCC#N)CC2)c2c(cnc3c2ccn3COCC[Si](C)(C)C)C1=O.
What is the InChIKey of 2-[[4-[11-methyl-10-oxo-5-(2-trimethylsilylethoxymethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl]cyclohexyl]methylamino]acetonitrile?
The InChIKey is DREQIBKGDBOILS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38N6O2Si/c1-29-17-31(20-7-5-19(6-8-20)15-27-11-10-26)23-21-9-12-30(18-33-13-14-34(2,3)4)24(21)28-16-22(23)25(29)32/h9,12,16,19-20,27H,5-8,11,13-15,17-18H2,1-4H3.
What are the key properties of 2-[[4-[11-methyl-10-oxo-5-(2-trimethylsilylethoxymethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl]cyclohexyl]methylamino]acetonitrile?
2-[[4-[11-methyl-10-oxo-5-(2-trimethylsilylethoxymethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl]cyclohexyl]methylamino]acetonitrile has a molecular weight of 482.71 g/mol, XLogP of 3.87, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[11-methyl-10-oxo-5-(2-trimethylsilylethoxymethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl]cyclohexyl]methylamino]acetonitrile is sourced from PubChem (CID 123190683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).