13-[4-[hydroxy(methoxy)methyl]cyclohexyl]-11-methyl-5-(2-trimethylsilylethoxymethyl)-5,7,11-triaza-13-azoniatricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-10-one

C24H37N4O4Si+ — CID 123176878

IUPAC13-[4-[hydroxy(methoxy)methyl]cyclohexyl]-11-methyl-5-(2-trimethylsilylethoxymethyl)-5,7,11-triaza-13-azoniatricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-10-one
SMILESCOC(O)C1CCC([n+]2cn(C)c(=O)c3cnc4c(ccn4COCC[Si](C)(C)C)c32)CC1
InChIInChI=1S/C24H37N4O4Si/c1-26-15-28(18-8-6-17(7-9-18)24(30)31-2)21-19-10-11-27(16-32-12-13-33(3,4)5)22(19)25-14-20(21)23(26)29/h10-11,14-15,17-18,24,30H,6-9,12-13,16H2,1-5H3/q+1
InChIKeyDQMICTFUVWUYBU-UHFFFAOYSA-N
MW473.67 g/mol
LogP3.18
Rot. Bonds8

About 13-[4-[hydroxy(methoxy)methyl]cyclohexyl]-11-methyl-5-(2-trimethylsilylethoxymethyl)-5,7,11-triaza-13-azoniatricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-10-one

13-[4-[hydroxy(methoxy)methyl]cyclohexyl]-11-methyl-5-(2-trimethylsilylethoxymethyl)-5,7,11-triaza-13-azoniatricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-10-one (PubChem CID 123176878) has the molecular formula C24H37N4O4Si+ and a molecular weight of 473.67 g/mol. Its IUPAC name is 13-[4-[hydroxy(methoxy)methyl]cyclohexyl]-11-methyl-5-(2-trimethylsilylethoxymethyl)-5,7,11-triaza-13-azoniatricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-10-one.

Molecular Properties

Compound Name13-[4-[hydroxy(methoxy)methyl]cyclohexyl]-11-methyl-5-(2-trimethylsilylethoxymethyl)-5,7,11-triaza-13-azoniatricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-10-one
PubChem CID123176878
Molecular FormulaC24H37N4O4Si+
Molecular Weight473.67 g/mol
Exact Mass473.26
IUPAC Name13-[4-[hydroxy(methoxy)methyl]cyclohexyl]-11-methyl-5-(2-trimethylsilylethoxymethyl)-5,7,11-triaza-13-azoniatricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-10-one
SMILESCOC(O)C1CCC([n+]2cn(C)c(=O)c3cnc4c(ccn4COCC[Si](C)(C)C)c32)CC1
InChIInChI=1S/C24H37N4O4Si/c1-26-15-28(18-8-6-17(7-9-18)24(30)31-2)21-19-10-11-27(16-32-12-13-33(3,4)5)22(19)25-14-20(21)23(26)29/h10-11,14-15,17-18,24,30H,6-9,12-13,16H2,1-5H3/q+1
InChIKeyDQMICTFUVWUYBU-UHFFFAOYSA-N
XLogP3.18
TPSA82.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.67
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 13-[4-[hydroxy(methoxy)methyl]cyclohexyl]-11-methyl-5-(2-trimethylsilylethoxymethyl)-5,7,11-triaza-13-azoniatricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-10-one with MolForge

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Related Compounds

13-[4-[hydroxy(methoxy)methyl]cyclohexyl]-5-(2-trimethylsilylethoxymethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8,11-pentaen-10-one
CID 90336039
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
4,5-dimethoxy-9-(1-methylpiperidin-4-yl)-14-(2-trimethylsilylethoxymethyl)-9,14,16-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2,4,6,10,12,15-heptaen-8-one
CID 151578016
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-[4-oxo-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-h][1,6]naphthyridin-1-yl]cyclohexane-1-carbaldehyde
CID 140773218
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
1-[4-(aminomethyl)cyclohexyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-h][1,6]naphthyridin-4-one
CID 140773229
4-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-5-carboxamide
CID 71258387
4-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-5-carbaldehyde
CID 86676739
1-[4-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]propan-1-one
CID 71258460
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
4-chloro-N'-cyclooctyl-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-5-carbohydrazide
CID 59292010

Frequently Asked Questions

What is the IUPAC name of 13-[4-[hydroxy(methoxy)methyl]cyclohexyl]-11-methyl-5-(2-trimethylsilylethoxymethyl)-5,7,11-triaza-13-azoniatricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-10-one?
The IUPAC name of 13-[4-[hydroxy(methoxy)methyl]cyclohexyl]-11-methyl-5-(2-trimethylsilylethoxymethyl)-5,7,11-triaza-13-azoniatricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-10-one (CID 123176878) is 13-[4-[hydroxy(methoxy)methyl]cyclohexyl]-11-methyl-5-(2-trimethylsilylethoxymethyl)-5,7,11-triaza-13-azoniatricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-10-one.
What is the SMILES notation for 13-[4-[hydroxy(methoxy)methyl]cyclohexyl]-11-methyl-5-(2-trimethylsilylethoxymethyl)-5,7,11-triaza-13-azoniatricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-10-one?
The canonical SMILES for 13-[4-[hydroxy(methoxy)methyl]cyclohexyl]-11-methyl-5-(2-trimethylsilylethoxymethyl)-5,7,11-triaza-13-azoniatricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-10-one is COC(O)C1CCC([n+]2cn(C)c(=O)c3cnc4c(ccn4COCC[Si](C)(C)C)c32)CC1.
What is the InChIKey of 13-[4-[hydroxy(methoxy)methyl]cyclohexyl]-11-methyl-5-(2-trimethylsilylethoxymethyl)-5,7,11-triaza-13-azoniatricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-10-one?
The InChIKey is DQMICTFUVWUYBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37N4O4Si/c1-26-15-28(18-8-6-17(7-9-18)24(30)31-2)21-19-10-11-27(16-32-12-13-33(3,4)5)22(19)25-14-20(21)23(26)29/h10-11,14-15,17-18,24,30H,6-9,12-13,16H2,1-5H3/q+1.
What are the key properties of 13-[4-[hydroxy(methoxy)methyl]cyclohexyl]-11-methyl-5-(2-trimethylsilylethoxymethyl)-5,7,11-triaza-13-azoniatricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-10-one?
13-[4-[hydroxy(methoxy)methyl]cyclohexyl]-11-methyl-5-(2-trimethylsilylethoxymethyl)-5,7,11-triaza-13-azoniatricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-10-one has a molecular weight of 473.67 g/mol, XLogP of 3.18, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 13-[4-[hydroxy(methoxy)methyl]cyclohexyl]-11-methyl-5-(2-trimethylsilylethoxymethyl)-5,7,11-triaza-13-azoniatricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-10-one is sourced from PubChem (CID 123176878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).