(6R,9R,9aS)-9-ethyl-6-(methoxymethoxy)-1,6,7,8,9,9a-hexahydroquinolizin-4-one

C13H21NO3 — CID 102153052

IUPAC(6R,9R,9aS)-9-ethyl-6-(methoxymethoxy)-1,6,7,8,9,9a-hexahydroquinolizin-4-one
SMILESCC[C@@H]1CC[C@@H](OCOC)N2C(=O)C=CC[C@@H]12
InChIInChI=1S/C13H21NO3/c1-3-10-7-8-13(17-9-16-2)14-11(10)5-4-6-12(14)15/h4,6,10-11,13H,3,5,7-9H2,1-2H3/t10-,11+,13-/m1/s1
InChIKeyHORMEZUNICNPKV-NTZNESFSSA-N
MW239.31 g/mol
LogP1.91
Rot. Bonds4

About (6R,9R,9aS)-9-ethyl-6-(methoxymethoxy)-1,6,7,8,9,9a-hexahydroquinolizin-4-one

(6R,9R,9aS)-9-ethyl-6-(methoxymethoxy)-1,6,7,8,9,9a-hexahydroquinolizin-4-one (PubChem CID 102153052) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is (6R,9R,9aS)-9-ethyl-6-(methoxymethoxy)-1,6,7,8,9,9a-hexahydroquinolizin-4-one.

Molecular Properties

Compound Name(6R,9R,9aS)-9-ethyl-6-(methoxymethoxy)-1,6,7,8,9,9a-hexahydroquinolizin-4-one
PubChem CID102153052
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC Name(6R,9R,9aS)-9-ethyl-6-(methoxymethoxy)-1,6,7,8,9,9a-hexahydroquinolizin-4-one
SMILESCC[C@@H]1CC[C@@H](OCOC)N2C(=O)C=CC[C@@H]12
InChIInChI=1S/C13H21NO3/c1-3-10-7-8-13(17-9-16-2)14-11(10)5-4-6-12(14)15/h4,6,10-11,13H,3,5,7-9H2,1-2H3/t10-,11+,13-/m1/s1
InChIKeyHORMEZUNICNPKV-NTZNESFSSA-N
XLogP1.91
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6R,9R,9aS)-9-ethyl-6-(methoxymethoxy)-1,6,7,8,9,9a-hexahydroquinolizin-4-one?
The IUPAC name of (6R,9R,9aS)-9-ethyl-6-(methoxymethoxy)-1,6,7,8,9,9a-hexahydroquinolizin-4-one (CID 102153052) is (6R,9R,9aS)-9-ethyl-6-(methoxymethoxy)-1,6,7,8,9,9a-hexahydroquinolizin-4-one.
What is the SMILES notation for (6R,9R,9aS)-9-ethyl-6-(methoxymethoxy)-1,6,7,8,9,9a-hexahydroquinolizin-4-one?
The canonical SMILES for (6R,9R,9aS)-9-ethyl-6-(methoxymethoxy)-1,6,7,8,9,9a-hexahydroquinolizin-4-one is CC[C@@H]1CC[C@@H](OCOC)N2C(=O)C=CC[C@@H]12.
What is the InChIKey of (6R,9R,9aS)-9-ethyl-6-(methoxymethoxy)-1,6,7,8,9,9a-hexahydroquinolizin-4-one?
The InChIKey is HORMEZUNICNPKV-NTZNESFSSA-N. The full InChI is InChI=1S/C13H21NO3/c1-3-10-7-8-13(17-9-16-2)14-11(10)5-4-6-12(14)15/h4,6,10-11,13H,3,5,7-9H2,1-2H3/t10-,11+,13-/m1/s1.
What are the key properties of (6R,9R,9aS)-9-ethyl-6-(methoxymethoxy)-1,6,7,8,9,9a-hexahydroquinolizin-4-one?
(6R,9R,9aS)-9-ethyl-6-(methoxymethoxy)-1,6,7,8,9,9a-hexahydroquinolizin-4-one has a molecular weight of 239.31 g/mol, XLogP of 1.91, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,9R,9aS)-9-ethyl-6-(methoxymethoxy)-1,6,7,8,9,9a-hexahydroquinolizin-4-one is sourced from PubChem (CID 102153052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).