trimethyl-[2-[[3-(5-nitro-2-pyridinyl)-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-10-yl]methoxy]ethyl]silane

C20H23N5O3Si — CID 58078630

IUPACtrimethyl-[2-[[3-(5-nitro-2-pyridinyl)-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-10-yl]methoxy]ethyl]silane
SMILESC[Si](C)(C)CCOCn1ccc2c1ncc1ccn(-c3ccc([N+](=O)[O-])cn3)c12
InChIInChI=1S/C20H23N5O3Si/c1-29(2,3)11-10-28-14-23-8-7-17-19-15(12-22-20(17)23)6-9-24(19)18-5-4-16(13-21-18)25(26)27/h4-9,12-13H,10-11,14H2,1-3H3
InChIKeyXRFLBDRWDHSAJT-UHFFFAOYSA-N
MW409.52 g/mol
LogP4.60
Rot. Bonds7

About trimethyl-[2-[[3-(5-nitro-2-pyridinyl)-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-10-yl]methoxy]ethyl]silane

trimethyl-[2-[[3-(5-nitro-2-pyridinyl)-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-10-yl]methoxy]ethyl]silane (PubChem CID 58078630) has the molecular formula C20H23N5O3Si and a molecular weight of 409.52 g/mol. Its IUPAC name is trimethyl-[2-[[3-(5-nitro-2-pyridinyl)-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-10-yl]methoxy]ethyl]silane.

Molecular Properties

Compound Nametrimethyl-[2-[[3-(5-nitro-2-pyridinyl)-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-10-yl]methoxy]ethyl]silane
PubChem CID58078630
Molecular FormulaC20H23N5O3Si
Molecular Weight409.52 g/mol
Exact Mass409.16
IUPAC Nametrimethyl-[2-[[3-(5-nitro-2-pyridinyl)-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-10-yl]methoxy]ethyl]silane
SMILESC[Si](C)(C)CCOCn1ccc2c1ncc1ccn(-c3ccc([N+](=O)[O-])cn3)c12
InChIInChI=1S/C20H23N5O3Si/c1-29(2,3)11-10-28-14-23-8-7-17-19-15(12-22-20(17)23)6-9-24(19)18-5-4-16(13-21-18)25(26)27/h4-9,12-13H,10-11,14H2,1-3H3
InChIKeyXRFLBDRWDHSAJT-UHFFFAOYSA-N
XLogP4.60
TPSA88.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.52
LogP ≤ 54.60
H-Bond Donors ≤ 50
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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trimethyl-[2-[[3-(5-nitro-2-pyridinyl)-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-10-yl]methoxy]ethyl]silane?
The IUPAC name of trimethyl-[2-[[3-(5-nitro-2-pyridinyl)-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-10-yl]methoxy]ethyl]silane (CID 58078630) is trimethyl-[2-[[3-(5-nitro-2-pyridinyl)-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-10-yl]methoxy]ethyl]silane.
What is the SMILES notation for trimethyl-[2-[[3-(5-nitro-2-pyridinyl)-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-10-yl]methoxy]ethyl]silane?
The canonical SMILES for trimethyl-[2-[[3-(5-nitro-2-pyridinyl)-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-10-yl]methoxy]ethyl]silane is C[Si](C)(C)CCOCn1ccc2c1ncc1ccn(-c3ccc([N+](=O)[O-])cn3)c12.
What is the InChIKey of trimethyl-[2-[[3-(5-nitro-2-pyridinyl)-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-10-yl]methoxy]ethyl]silane?
The InChIKey is XRFLBDRWDHSAJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O3Si/c1-29(2,3)11-10-28-14-23-8-7-17-19-15(12-22-20(17)23)6-9-24(19)18-5-4-16(13-21-18)25(26)27/h4-9,12-13H,10-11,14H2,1-3H3.
What are the key properties of trimethyl-[2-[[3-(5-nitro-2-pyridinyl)-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-10-yl]methoxy]ethyl]silane?
trimethyl-[2-[[3-(5-nitro-2-pyridinyl)-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-10-yl]methoxy]ethyl]silane has a molecular weight of 409.52 g/mol, XLogP of 4.60, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[2-[[3-(5-nitro-2-pyridinyl)-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-10-yl]methoxy]ethyl]silane is sourced from PubChem (CID 58078630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).