2-[[5-bromo-3-[(3R,4R)-4-methylpiperidin-3-yl]-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-10-yl]methoxy]ethyl-trimethylsilane

C21H31BrN4OSi — CID 58078613

IUPAC2-[[5-bromo-3-[(3R,4R)-4-methylpiperidin-3-yl]-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-10-yl]methoxy]ethyl-trimethylsilane
SMILESC[C@@H]1CCNC[C@@H]1n1cc(Br)c2cnc3c(ccn3COCC[Si](C)(C)C)c21
InChIInChI=1S/C21H31BrN4OSi/c1-15-5-7-23-12-19(15)26-13-18(22)17-11-24-21-16(20(17)26)6-8-25(21)14-27-9-10-28(2,3)4/h6,8,11,13,15,19,23H,5,7,9-10,12,14H2,1-4H3/t15-,19+/m1/s1
InChIKeyARDSPBASDAJCLZ-BEFAXECRSA-N
MW463.50 g/mol
LogP5.24
Rot. Bonds6

About 2-[[5-bromo-3-[(3R,4R)-4-methylpiperidin-3-yl]-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-10-yl]methoxy]ethyl-trimethylsilane

2-[[5-bromo-3-[(3R,4R)-4-methylpiperidin-3-yl]-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-10-yl]methoxy]ethyl-trimethylsilane (PubChem CID 58078613) has the molecular formula C21H31BrN4OSi and a molecular weight of 463.50 g/mol. Its IUPAC name is 2-[[5-bromo-3-[(3R,4R)-4-methylpiperidin-3-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-[[5-bromo-3-[(3R,4R)-4-methylpiperidin-3-yl]-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-10-yl]methoxy]ethyl-trimethylsilane
PubChem CID58078613
Molecular FormulaC21H31BrN4OSi
Molecular Weight463.50 g/mol
Exact Mass462.15
IUPAC Name2-[[5-bromo-3-[(3R,4R)-4-methylpiperidin-3-yl]-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-10-yl]methoxy]ethyl-trimethylsilane
SMILESC[C@@H]1CCNC[C@@H]1n1cc(Br)c2cnc3c(ccn3COCC[Si](C)(C)C)c21
InChIInChI=1S/C21H31BrN4OSi/c1-15-5-7-23-12-19(15)26-13-18(22)17-11-24-21-16(20(17)26)6-8-25(21)14-27-9-10-28(2,3)4/h6,8,11,13,15,19,23H,5,7,9-10,12,14H2,1-4H3/t15-,19+/m1/s1
InChIKeyARDSPBASDAJCLZ-BEFAXECRSA-N
XLogP5.24
TPSA44.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.50
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[[5-bromo-3-[(3R,4R)-4-methylpiperidin-3-yl]-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-10-yl]methoxy]ethyl-trimethylsilane with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[5-bromo-3-[(3R,4R)-4-methylpiperidin-3-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-[[5-bromo-3-[(3R,4R)-4-methylpiperidin-3-yl]-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-10-yl]methoxy]ethyl-trimethylsilane (CID 58078613) is 2-[[5-bromo-3-[(3R,4R)-4-methylpiperidin-3-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-[[5-bromo-3-[(3R,4R)-4-methylpiperidin-3-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-[[5-bromo-3-[(3R,4R)-4-methylpiperidin-3-yl]-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-10-yl]methoxy]ethyl-trimethylsilane is C[C@@H]1CCNC[C@@H]1n1cc(Br)c2cnc3c(ccn3COCC[Si](C)(C)C)c21.
What is the InChIKey of 2-[[5-bromo-3-[(3R,4R)-4-methylpiperidin-3-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 ARDSPBASDAJCLZ-BEFAXECRSA-N. The full InChI is InChI=1S/C21H31BrN4OSi/c1-15-5-7-23-12-19(15)26-13-18(22)17-11-24-21-16(20(17)26)6-8-25(21)14-27-9-10-28(2,3)4/h6,8,11,13,15,19,23H,5,7,9-10,12,14H2,1-4H3/t15-,19+/m1/s1.
What are the key properties of 2-[[5-bromo-3-[(3R,4R)-4-methylpiperidin-3-yl]-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-10-yl]methoxy]ethyl-trimethylsilane?
2-[[5-bromo-3-[(3R,4R)-4-methylpiperidin-3-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 463.50 g/mol, XLogP of 5.24, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-bromo-3-[(3R,4R)-4-methylpiperidin-3-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 58078613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).