(6R,8S,9aS)-6-[(2S)-2-aminopent-4-enyl]-8-methyl-1,2,3,6,7,8,9,9a-octahydroquinolizin-4-one

C15H26N2O — CID 24882125

IUPAC(6R,8S,9aS)-6-[(2S)-2-aminopent-4-enyl]-8-methyl-1,2,3,6,7,8,9,9a-octahydroquinolizin-4-one
SMILESC=CC[C@H](N)C[C@H]1C[C@@H](C)C[C@@H]2CCCC(=O)N12
InChIInChI=1S/C15H26N2O/c1-3-5-12(16)10-14-9-11(2)8-13-6-4-7-15(18)17(13)14/h3,11-14H,1,4-10,16H2,2H3/t11-,12-,13-,14+/m0/s1
InChIKeyANHZKWQFYYLFIS-XDQVBPFNSA-N
MW250.39 g/mol
LogP2.46
Rot. Bonds4

About (6R,8S,9aS)-6-[(2S)-2-aminopent-4-enyl]-8-methyl-1,2,3,6,7,8,9,9a-octahydroquinolizin-4-one

(6R,8S,9aS)-6-[(2S)-2-aminopent-4-enyl]-8-methyl-1,2,3,6,7,8,9,9a-octahydroquinolizin-4-one (PubChem CID 24882125) has the molecular formula C15H26N2O and a molecular weight of 250.39 g/mol. Its IUPAC name is (6R,8S,9aS)-6-[(2S)-2-aminopent-4-enyl]-8-methyl-1,2,3,6,7,8,9,9a-octahydroquinolizin-4-one.

Molecular Properties

Compound Name(6R,8S,9aS)-6-[(2S)-2-aminopent-4-enyl]-8-methyl-1,2,3,6,7,8,9,9a-octahydroquinolizin-4-one
PubChem CID24882125
Molecular FormulaC15H26N2O
Molecular Weight250.39 g/mol
Exact Mass250.20
IUPAC Name(6R,8S,9aS)-6-[(2S)-2-aminopent-4-enyl]-8-methyl-1,2,3,6,7,8,9,9a-octahydroquinolizin-4-one
SMILESC=CC[C@H](N)C[C@H]1C[C@@H](C)C[C@@H]2CCCC(=O)N12
InChIInChI=1S/C15H26N2O/c1-3-5-12(16)10-14-9-11(2)8-13-6-4-7-15(18)17(13)14/h3,11-14H,1,4-10,16H2,2H3/t11-,12-,13-,14+/m0/s1
InChIKeyANHZKWQFYYLFIS-XDQVBPFNSA-N
XLogP2.46
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.39
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 (6R,8S,9aS)-6-[(2S)-2-aminopent-4-enyl]-8-methyl-1,2,3,6,7,8,9,9a-octahydroquinolizin-4-one?
The IUPAC name of (6R,8S,9aS)-6-[(2S)-2-aminopent-4-enyl]-8-methyl-1,2,3,6,7,8,9,9a-octahydroquinolizin-4-one (CID 24882125) is (6R,8S,9aS)-6-[(2S)-2-aminopent-4-enyl]-8-methyl-1,2,3,6,7,8,9,9a-octahydroquinolizin-4-one.
What is the SMILES notation for (6R,8S,9aS)-6-[(2S)-2-aminopent-4-enyl]-8-methyl-1,2,3,6,7,8,9,9a-octahydroquinolizin-4-one?
The canonical SMILES for (6R,8S,9aS)-6-[(2S)-2-aminopent-4-enyl]-8-methyl-1,2,3,6,7,8,9,9a-octahydroquinolizin-4-one is C=CC[C@H](N)C[C@H]1C[C@@H](C)C[C@@H]2CCCC(=O)N12.
What is the InChIKey of (6R,8S,9aS)-6-[(2S)-2-aminopent-4-enyl]-8-methyl-1,2,3,6,7,8,9,9a-octahydroquinolizin-4-one?
The InChIKey is ANHZKWQFYYLFIS-XDQVBPFNSA-N. The full InChI is InChI=1S/C15H26N2O/c1-3-5-12(16)10-14-9-11(2)8-13-6-4-7-15(18)17(13)14/h3,11-14H,1,4-10,16H2,2H3/t11-,12-,13-,14+/m0/s1.
What are the key properties of (6R,8S,9aS)-6-[(2S)-2-aminopent-4-enyl]-8-methyl-1,2,3,6,7,8,9,9a-octahydroquinolizin-4-one?
(6R,8S,9aS)-6-[(2S)-2-aminopent-4-enyl]-8-methyl-1,2,3,6,7,8,9,9a-octahydroquinolizin-4-one has a molecular weight of 250.39 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,8S,9aS)-6-[(2S)-2-aminopent-4-enyl]-8-methyl-1,2,3,6,7,8,9,9a-octahydroquinolizin-4-one is sourced from PubChem (CID 24882125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).