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

C23H34N4O4Si — CID 90336039

IUPAC13-[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
SMILESCOC(O)C1CCC(n2cnc(=O)c3cnc4c(ccn4COCC[Si](C)(C)C)c32)CC1
InChIInChI=1S/C23H34N4O4Si/c1-30-23(29)16-5-7-17(8-6-16)27-14-25-22(28)19-13-24-21-18(20(19)27)9-10-26(21)15-31-11-12-32(2,3)4/h9-10,13-14,16-17,23,29H,5-8,11-12,15H2,1-4H3
InChIKeyFUVNTVFTTKBJFR-UHFFFAOYSA-N
MW458.64 g/mol
LogP3.75
Rot. Bonds8

About 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

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 (PubChem CID 90336039) has the molecular formula C23H34N4O4Si and a molecular weight of 458.64 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name13-[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
PubChem CID90336039
Molecular FormulaC23H34N4O4Si
Molecular Weight458.64 g/mol
Exact Mass458.23
IUPAC Name13-[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
SMILESCOC(O)C1CCC(n2cnc(=O)c3cnc4c(ccn4COCC[Si](C)(C)C)c32)CC1
InChIInChI=1S/C23H34N4O4Si/c1-30-23(29)16-5-7-17(8-6-16)27-14-25-22(28)19-13-24-21-18(20(19)27)9-10-26(21)15-31-11-12-32(2,3)4/h9-10,13-14,16-17,23,29H,5-8,11-12,15H2,1-4H3
InChIKeyFUVNTVFTTKBJFR-UHFFFAOYSA-N
XLogP3.75
TPSA91.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.64
LogP ≤ 53.75
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'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

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
4-[4-oxo-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-h][1,6]naphthyridin-1-yl]cyclohexane-1-carbaldehyde
CID 140773218
1-[4-(aminomethyl)cyclohexyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-h][1,6]naphthyridin-4-one
CID 140773229
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
1-[1-[(5-nitrofuran-2-yl)methyl]piperidin-4-yl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-h][1,6]naphthyridin-4-one
CID 123566782
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
13-[4-(3,3,3-trifluoropropoxymethyl)cyclohexyl]-5,11-bis(2-trimethylsilylethoxymethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-10,12-dione
CID 140773219
1-[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]-3-bromo-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-h][1,6]naphthyridin-4-one
CID 71264259
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
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
1-[(3R,4R)-4-methyl-1-[4-(trifluoromethyl)benzoyl]piperidin-3-yl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-h][1,6]naphthyridin-4-one
CID 123326967

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(O)C1CCC(n2cnc(=O)c3cnc4c(ccn4COCC[Si](C)(C)C)c32)CC1.
What is the InChIKey of 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?
The InChIKey is FUVNTVFTTKBJFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N4O4Si/c1-30-23(29)16-5-7-17(8-6-16)27-14-25-22(28)19-13-24-21-18(20(19)27)9-10-26(21)15-31-11-12-32(2,3)4/h9-10,13-14,16-17,23,29H,5-8,11-12,15H2,1-4H3.
What are the key properties of 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?
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 has a molecular weight of 458.64 g/mol, XLogP of 3.75, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 90336039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).