[(4S,9aR)-4-pent-1-ynyl-4,6,7,8,9,9a-hexahydro-3H-quinolizin-2-yl]methoxy-tert-butyl-dimethylsilane

C21H37NOSi — CID 11428001

IUPAC[(4S,9aR)-4-pent-1-ynyl-4,6,7,8,9,9a-hexahydro-3H-quinolizin-2-yl]methoxy-tert-butyl-dimethylsilane
SMILESCCCC#C[C@@H]1CC(CO[Si](C)(C)C(C)(C)C)=C[C@H]2CCCCN12
InChIInChI=1S/C21H37NOSi/c1-7-8-9-12-19-15-18(16-20-13-10-11-14-22(19)20)17-23-24(5,6)21(2,3)4/h16,19-20H,7-8,10-11,13-15,17H2,1-6H3/t19-,20-/m1/s1
InChIKeyWZECLIZAAXNFKA-WOJBJXKFSA-N
MW347.62 g/mol
LogP5.36
Rot. Bonds4

About [(4S,9aR)-4-pent-1-ynyl-4,6,7,8,9,9a-hexahydro-3H-quinolizin-2-yl]methoxy-tert-butyl-dimethylsilane

[(4S,9aR)-4-pent-1-ynyl-4,6,7,8,9,9a-hexahydro-3H-quinolizin-2-yl]methoxy-tert-butyl-dimethylsilane (PubChem CID 11428001) has the molecular formula C21H37NOSi and a molecular weight of 347.62 g/mol. Its IUPAC name is [(4S,9aR)-4-pent-1-ynyl-4,6,7,8,9,9a-hexahydro-3H-quinolizin-2-yl]methoxy-tert-butyl-dimethylsilane.

Molecular Properties

Compound Name[(4S,9aR)-4-pent-1-ynyl-4,6,7,8,9,9a-hexahydro-3H-quinolizin-2-yl]methoxy-tert-butyl-dimethylsilane
PubChem CID11428001
Molecular FormulaC21H37NOSi
Molecular Weight347.62 g/mol
Exact Mass347.26
IUPAC Name[(4S,9aR)-4-pent-1-ynyl-4,6,7,8,9,9a-hexahydro-3H-quinolizin-2-yl]methoxy-tert-butyl-dimethylsilane
SMILESCCCC#C[C@@H]1CC(CO[Si](C)(C)C(C)(C)C)=C[C@H]2CCCCN12
InChIInChI=1S/C21H37NOSi/c1-7-8-9-12-19-15-18(16-20-13-10-11-14-22(19)20)17-23-24(5,6)21(2,3)4/h16,19-20H,7-8,10-11,13-15,17H2,1-6H3/t19-,20-/m1/s1
InChIKeyWZECLIZAAXNFKA-WOJBJXKFSA-N
XLogP5.36
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.62
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [(4S,9aR)-4-pent-1-ynyl-4,6,7,8,9,9a-hexahydro-3H-quinolizin-2-yl]methoxy-tert-butyl-dimethylsilane 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 [(4S,9aR)-4-pent-1-ynyl-4,6,7,8,9,9a-hexahydro-3H-quinolizin-2-yl]methoxy-tert-butyl-dimethylsilane?
The IUPAC name of [(4S,9aR)-4-pent-1-ynyl-4,6,7,8,9,9a-hexahydro-3H-quinolizin-2-yl]methoxy-tert-butyl-dimethylsilane (CID 11428001) is [(4S,9aR)-4-pent-1-ynyl-4,6,7,8,9,9a-hexahydro-3H-quinolizin-2-yl]methoxy-tert-butyl-dimethylsilane.
What is the SMILES notation for [(4S,9aR)-4-pent-1-ynyl-4,6,7,8,9,9a-hexahydro-3H-quinolizin-2-yl]methoxy-tert-butyl-dimethylsilane?
The canonical SMILES for [(4S,9aR)-4-pent-1-ynyl-4,6,7,8,9,9a-hexahydro-3H-quinolizin-2-yl]methoxy-tert-butyl-dimethylsilane is CCCC#C[C@@H]1CC(CO[Si](C)(C)C(C)(C)C)=C[C@H]2CCCCN12.
What is the InChIKey of [(4S,9aR)-4-pent-1-ynyl-4,6,7,8,9,9a-hexahydro-3H-quinolizin-2-yl]methoxy-tert-butyl-dimethylsilane?
The InChIKey is WZECLIZAAXNFKA-WOJBJXKFSA-N. The full InChI is InChI=1S/C21H37NOSi/c1-7-8-9-12-19-15-18(16-20-13-10-11-14-22(19)20)17-23-24(5,6)21(2,3)4/h16,19-20H,7-8,10-11,13-15,17H2,1-6H3/t19-,20-/m1/s1.
What are the key properties of [(4S,9aR)-4-pent-1-ynyl-4,6,7,8,9,9a-hexahydro-3H-quinolizin-2-yl]methoxy-tert-butyl-dimethylsilane?
[(4S,9aR)-4-pent-1-ynyl-4,6,7,8,9,9a-hexahydro-3H-quinolizin-2-yl]methoxy-tert-butyl-dimethylsilane has a molecular weight of 347.62 g/mol, XLogP of 5.36, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,9aR)-4-pent-1-ynyl-4,6,7,8,9,9a-hexahydro-3H-quinolizin-2-yl]methoxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 11428001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).