2-[[3-(1-benzylpiperidin-4-yl)-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-10-yl]methoxy]ethyl-trimethylsilane

C27H36N4OSi — CID 58078572

IUPAC2-[[3-(1-benzylpiperidin-4-yl)-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-10-yl]methoxy]ethyl-trimethylsilane
SMILESC[Si](C)(C)CCOCn1ccc2c1ncc1ccn(C3CCN(Cc4ccccc4)CC3)c12
InChIInChI=1S/C27H36N4OSi/c1-33(2,3)18-17-32-21-30-15-12-25-26-23(19-28-27(25)30)9-16-31(26)24-10-13-29(14-11-24)20-22-7-5-4-6-8-22/h4-9,12,15-16,19,24H,10-11,13-14,17-18,20-21H2,1-3H3
InChIKeyVHFCODRFIVNVJP-UHFFFAOYSA-N
MW460.70 g/mol
LogP6.14
Rot. Bonds8

About 2-[[3-(1-benzylpiperidin-4-yl)-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-10-yl]methoxy]ethyl-trimethylsilane

2-[[3-(1-benzylpiperidin-4-yl)-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-10-yl]methoxy]ethyl-trimethylsilane (PubChem CID 58078572) has the molecular formula C27H36N4OSi and a molecular weight of 460.70 g/mol. Its IUPAC name is 2-[[3-(1-benzylpiperidin-4-yl)-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-10-yl]methoxy]ethyl-trimethylsilane.

Molecular Properties

Compound Name2-[[3-(1-benzylpiperidin-4-yl)-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-10-yl]methoxy]ethyl-trimethylsilane
PubChem CID58078572
Molecular FormulaC27H36N4OSi
Molecular Weight460.70 g/mol
Exact Mass460.27
IUPAC Name2-[[3-(1-benzylpiperidin-4-yl)-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-10-yl]methoxy]ethyl-trimethylsilane
SMILESC[Si](C)(C)CCOCn1ccc2c1ncc1ccn(C3CCN(Cc4ccccc4)CC3)c12
InChIInChI=1S/C27H36N4OSi/c1-33(2,3)18-17-32-21-30-15-12-25-26-23(19-28-27(25)30)9-16-31(26)24-10-13-29(14-11-24)20-22-7-5-4-6-8-22/h4-9,12,15-16,19,24H,10-11,13-14,17-18,20-21H2,1-3H3
InChIKeyVHFCODRFIVNVJP-UHFFFAOYSA-N
XLogP6.14
TPSA35.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.70
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(1-benzylpiperidin-4-yl)-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-10-yl]methoxy]ethyl-trimethylsilane?
The IUPAC name of 2-[[3-(1-benzylpiperidin-4-yl)-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-10-yl]methoxy]ethyl-trimethylsilane (CID 58078572) is 2-[[3-(1-benzylpiperidin-4-yl)-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-10-yl]methoxy]ethyl-trimethylsilane.
What is the SMILES notation for 2-[[3-(1-benzylpiperidin-4-yl)-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-10-yl]methoxy]ethyl-trimethylsilane?
The canonical SMILES for 2-[[3-(1-benzylpiperidin-4-yl)-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-10-yl]methoxy]ethyl-trimethylsilane is C[Si](C)(C)CCOCn1ccc2c1ncc1ccn(C3CCN(Cc4ccccc4)CC3)c12.
What is the InChIKey of 2-[[3-(1-benzylpiperidin-4-yl)-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-10-yl]methoxy]ethyl-trimethylsilane?
The InChIKey is VHFCODRFIVNVJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N4OSi/c1-33(2,3)18-17-32-21-30-15-12-25-26-23(19-28-27(25)30)9-16-31(26)24-10-13-29(14-11-24)20-22-7-5-4-6-8-22/h4-9,12,15-16,19,24H,10-11,13-14,17-18,20-21H2,1-3H3.
What are the key properties of 2-[[3-(1-benzylpiperidin-4-yl)-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-10-yl]methoxy]ethyl-trimethylsilane?
2-[[3-(1-benzylpiperidin-4-yl)-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-10-yl]methoxy]ethyl-trimethylsilane has a molecular weight of 460.70 g/mol, XLogP of 6.14, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(1-benzylpiperidin-4-yl)-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-10-yl]methoxy]ethyl-trimethylsilane is sourced from PubChem (CID 58078572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).