[(2S,4S,9aR)-4-(3,4-dimethoxyphenyl)-2,3,4,6,9,9a-hexahydro-1H-quinolizin-2-yl]oxy-tert-butyl-dimethylsilane

C23H37NO3Si — CID 12000560

IUPAC[(2S,4S,9aR)-4-(3,4-dimethoxyphenyl)-2,3,4,6,9,9a-hexahydro-1H-quinolizin-2-yl]oxy-tert-butyl-dimethylsilane
SMILESCOc1ccc([C@@H]2C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]3CC=CCN32)cc1OC
InChIInChI=1S/C23H37NO3Si/c1-23(2,3)28(6,7)27-19-15-18-10-8-9-13-24(18)20(16-19)17-11-12-21(25-4)22(14-17)26-5/h8-9,11-12,14,18-20H,10,13,15-16H2,1-7H3/t18-,19+,20+/m1/s1
InChIKeyCDZWAXUMDJZRIR-AABGKKOBSA-N
MW403.64 g/mol
LogP5.56
Rot. Bonds5

About [(2S,4S,9aR)-4-(3,4-dimethoxyphenyl)-2,3,4,6,9,9a-hexahydro-1H-quinolizin-2-yl]oxy-tert-butyl-dimethylsilane

[(2S,4S,9aR)-4-(3,4-dimethoxyphenyl)-2,3,4,6,9,9a-hexahydro-1H-quinolizin-2-yl]oxy-tert-butyl-dimethylsilane (PubChem CID 12000560) has the molecular formula C23H37NO3Si and a molecular weight of 403.64 g/mol. Its IUPAC name is [(2S,4S,9aR)-4-(3,4-dimethoxyphenyl)-2,3,4,6,9,9a-hexahydro-1H-quinolizin-2-yl]oxy-tert-butyl-dimethylsilane.

Molecular Properties

Compound Name[(2S,4S,9aR)-4-(3,4-dimethoxyphenyl)-2,3,4,6,9,9a-hexahydro-1H-quinolizin-2-yl]oxy-tert-butyl-dimethylsilane
PubChem CID12000560
Molecular FormulaC23H37NO3Si
Molecular Weight403.64 g/mol
Exact Mass403.25
IUPAC Name[(2S,4S,9aR)-4-(3,4-dimethoxyphenyl)-2,3,4,6,9,9a-hexahydro-1H-quinolizin-2-yl]oxy-tert-butyl-dimethylsilane
SMILESCOc1ccc([C@@H]2C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]3CC=CCN32)cc1OC
InChIInChI=1S/C23H37NO3Si/c1-23(2,3)28(6,7)27-19-15-18-10-8-9-13-24(18)20(16-19)17-11-12-21(25-4)22(14-17)26-5/h8-9,11-12,14,18-20H,10,13,15-16H2,1-7H3/t18-,19+,20+/m1/s1
InChIKeyCDZWAXUMDJZRIR-AABGKKOBSA-N
XLogP5.56
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.64
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S,4S,9aR)-4-(3,4-dimethoxyphenyl)-2,3,4,6,9,9a-hexahydro-1H-quinolizin-2-yl]oxy-tert-butyl-dimethylsilane?
The IUPAC name of [(2S,4S,9aR)-4-(3,4-dimethoxyphenyl)-2,3,4,6,9,9a-hexahydro-1H-quinolizin-2-yl]oxy-tert-butyl-dimethylsilane (CID 12000560) is [(2S,4S,9aR)-4-(3,4-dimethoxyphenyl)-2,3,4,6,9,9a-hexahydro-1H-quinolizin-2-yl]oxy-tert-butyl-dimethylsilane.
What is the SMILES notation for [(2S,4S,9aR)-4-(3,4-dimethoxyphenyl)-2,3,4,6,9,9a-hexahydro-1H-quinolizin-2-yl]oxy-tert-butyl-dimethylsilane?
The canonical SMILES for [(2S,4S,9aR)-4-(3,4-dimethoxyphenyl)-2,3,4,6,9,9a-hexahydro-1H-quinolizin-2-yl]oxy-tert-butyl-dimethylsilane is COc1ccc([C@@H]2C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]3CC=CCN32)cc1OC.
What is the InChIKey of [(2S,4S,9aR)-4-(3,4-dimethoxyphenyl)-2,3,4,6,9,9a-hexahydro-1H-quinolizin-2-yl]oxy-tert-butyl-dimethylsilane?
The InChIKey is CDZWAXUMDJZRIR-AABGKKOBSA-N. The full InChI is InChI=1S/C23H37NO3Si/c1-23(2,3)28(6,7)27-19-15-18-10-8-9-13-24(18)20(16-19)17-11-12-21(25-4)22(14-17)26-5/h8-9,11-12,14,18-20H,10,13,15-16H2,1-7H3/t18-,19+,20+/m1/s1.
What are the key properties of [(2S,4S,9aR)-4-(3,4-dimethoxyphenyl)-2,3,4,6,9,9a-hexahydro-1H-quinolizin-2-yl]oxy-tert-butyl-dimethylsilane?
[(2S,4S,9aR)-4-(3,4-dimethoxyphenyl)-2,3,4,6,9,9a-hexahydro-1H-quinolizin-2-yl]oxy-tert-butyl-dimethylsilane has a molecular weight of 403.64 g/mol, XLogP of 5.56, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S,9aR)-4-(3,4-dimethoxyphenyl)-2,3,4,6,9,9a-hexahydro-1H-quinolizin-2-yl]oxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 12000560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).