3-bromo-9-[tert-butyl(dimethyl)silyl]oxy-7-(2-hydroxyethoxy)-1-methoxy-8,8-dimethyl-7,9-dihydro-6H-quinolizin-2-one

C20H34BrNO5Si — CID 140844954

IUPAC3-bromo-9-[tert-butyl(dimethyl)silyl]oxy-7-(2-hydroxyethoxy)-1-methoxy-8,8-dimethyl-7,9-dihydro-6H-quinolizin-2-one
SMILESCOc1c2n(cc(Br)c1=O)CC(OCCO)C(C)(C)C2O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H34BrNO5Si/c1-19(2,3)28(7,8)27-18-15-17(25-6)16(24)13(21)11-22(15)12-14(20(18,4)5)26-10-9-23/h11,14,18,23H,9-10,12H2,1-8H3
InChIKeyOUPUCTLYPGVYGO-UHFFFAOYSA-N
MW476.48 g/mol
LogP4.10
Rot. Bonds6

About 3-bromo-9-[tert-butyl(dimethyl)silyl]oxy-7-(2-hydroxyethoxy)-1-methoxy-8,8-dimethyl-7,9-dihydro-6H-quinolizin-2-one

3-bromo-9-[tert-butyl(dimethyl)silyl]oxy-7-(2-hydroxyethoxy)-1-methoxy-8,8-dimethyl-7,9-dihydro-6H-quinolizin-2-one (PubChem CID 140844954) has the molecular formula C20H34BrNO5Si and a molecular weight of 476.48 g/mol. Its IUPAC name is 3-bromo-9-[tert-butyl(dimethyl)silyl]oxy-7-(2-hydroxyethoxy)-1-methoxy-8,8-dimethyl-7,9-dihydro-6H-quinolizin-2-one.

Molecular Properties

Compound Name3-bromo-9-[tert-butyl(dimethyl)silyl]oxy-7-(2-hydroxyethoxy)-1-methoxy-8,8-dimethyl-7,9-dihydro-6H-quinolizin-2-one
PubChem CID140844954
Molecular FormulaC20H34BrNO5Si
Molecular Weight476.48 g/mol
Exact Mass475.14
IUPAC Name3-bromo-9-[tert-butyl(dimethyl)silyl]oxy-7-(2-hydroxyethoxy)-1-methoxy-8,8-dimethyl-7,9-dihydro-6H-quinolizin-2-one
SMILESCOc1c2n(cc(Br)c1=O)CC(OCCO)C(C)(C)C2O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H34BrNO5Si/c1-19(2,3)28(7,8)27-18-15-17(25-6)16(24)13(21)11-22(15)12-14(20(18,4)5)26-10-9-23/h11,14,18,23H,9-10,12H2,1-8H3
InChIKeyOUPUCTLYPGVYGO-UHFFFAOYSA-N
XLogP4.10
TPSA69.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.48
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-9-[tert-butyl(dimethyl)silyl]oxy-7-(2-hydroxyethoxy)-1-methoxy-8,8-dimethyl-7,9-dihydro-6H-quinolizin-2-one?
The IUPAC name of 3-bromo-9-[tert-butyl(dimethyl)silyl]oxy-7-(2-hydroxyethoxy)-1-methoxy-8,8-dimethyl-7,9-dihydro-6H-quinolizin-2-one (CID 140844954) is 3-bromo-9-[tert-butyl(dimethyl)silyl]oxy-7-(2-hydroxyethoxy)-1-methoxy-8,8-dimethyl-7,9-dihydro-6H-quinolizin-2-one.
What is the SMILES notation for 3-bromo-9-[tert-butyl(dimethyl)silyl]oxy-7-(2-hydroxyethoxy)-1-methoxy-8,8-dimethyl-7,9-dihydro-6H-quinolizin-2-one?
The canonical SMILES for 3-bromo-9-[tert-butyl(dimethyl)silyl]oxy-7-(2-hydroxyethoxy)-1-methoxy-8,8-dimethyl-7,9-dihydro-6H-quinolizin-2-one is COc1c2n(cc(Br)c1=O)CC(OCCO)C(C)(C)C2O[Si](C)(C)C(C)(C)C.
What is the InChIKey of 3-bromo-9-[tert-butyl(dimethyl)silyl]oxy-7-(2-hydroxyethoxy)-1-methoxy-8,8-dimethyl-7,9-dihydro-6H-quinolizin-2-one?
The InChIKey is OUPUCTLYPGVYGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34BrNO5Si/c1-19(2,3)28(7,8)27-18-15-17(25-6)16(24)13(21)11-22(15)12-14(20(18,4)5)26-10-9-23/h11,14,18,23H,9-10,12H2,1-8H3.
What are the key properties of 3-bromo-9-[tert-butyl(dimethyl)silyl]oxy-7-(2-hydroxyethoxy)-1-methoxy-8,8-dimethyl-7,9-dihydro-6H-quinolizin-2-one?
3-bromo-9-[tert-butyl(dimethyl)silyl]oxy-7-(2-hydroxyethoxy)-1-methoxy-8,8-dimethyl-7,9-dihydro-6H-quinolizin-2-one has a molecular weight of 476.48 g/mol, XLogP of 4.10, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-9-[tert-butyl(dimethyl)silyl]oxy-7-(2-hydroxyethoxy)-1-methoxy-8,8-dimethyl-7,9-dihydro-6H-quinolizin-2-one is sourced from PubChem (CID 140844954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).