1-methyl-1,2,3,6,9,9a-hexahydroquinolizin-4-one

C10H15NO — CID 141172684

IUPAC1-methyl-1,2,3,6,9,9a-hexahydroquinolizin-4-one
SMILESCC1CCC(=O)N2CC=CCC12
InChIInChI=1S/C10H15NO/c1-8-5-6-10(12)11-7-3-2-4-9(8)11/h2-3,8-9H,4-7H2,1H3
InChIKeyYNRBKWDAVIAEEV-UHFFFAOYSA-N
MW165.24 g/mol
LogP1.57
Rot. Bonds

About 1-methyl-1,2,3,6,9,9a-hexahydroquinolizin-4-one

1-methyl-1,2,3,6,9,9a-hexahydroquinolizin-4-one (PubChem CID 141172684) has the molecular formula C10H15NO and a molecular weight of 165.24 g/mol. Its IUPAC name is 1-methyl-1,2,3,6,9,9a-hexahydroquinolizin-4-one.

Molecular Properties

Compound Name1-methyl-1,2,3,6,9,9a-hexahydroquinolizin-4-one
PubChem CID141172684
Molecular FormulaC10H15NO
Molecular Weight165.24 g/mol
Exact Mass165.12
IUPAC Name1-methyl-1,2,3,6,9,9a-hexahydroquinolizin-4-one
SMILESCC1CCC(=O)N2CC=CCC12
InChIInChI=1S/C10H15NO/c1-8-5-6-10(12)11-7-3-2-4-9(8)11/h2-3,8-9H,4-7H2,1H3
InChIKeyYNRBKWDAVIAEEV-UHFFFAOYSA-N
XLogP1.57
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.24
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-1,2,3,6,9,9a-hexahydroquinolizin-4-one?
The IUPAC name of 1-methyl-1,2,3,6,9,9a-hexahydroquinolizin-4-one (CID 141172684) is 1-methyl-1,2,3,6,9,9a-hexahydroquinolizin-4-one.
What is the SMILES notation for 1-methyl-1,2,3,6,9,9a-hexahydroquinolizin-4-one?
The canonical SMILES for 1-methyl-1,2,3,6,9,9a-hexahydroquinolizin-4-one is CC1CCC(=O)N2CC=CCC12.
What is the InChIKey of 1-methyl-1,2,3,6,9,9a-hexahydroquinolizin-4-one?
The InChIKey is YNRBKWDAVIAEEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO/c1-8-5-6-10(12)11-7-3-2-4-9(8)11/h2-3,8-9H,4-7H2,1H3.
What are the key properties of 1-methyl-1,2,3,6,9,9a-hexahydroquinolizin-4-one?
1-methyl-1,2,3,6,9,9a-hexahydroquinolizin-4-one has a molecular weight of 165.24 g/mol, XLogP of 1.57, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1,2,3,6,9,9a-hexahydroquinolizin-4-one is sourced from PubChem (CID 141172684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).