(4S,9aR)-4-heptyl-1,3,4,6,7,8,9,9a-octahydroquinolizin-2-one

C16H29NO — CID 101480433

IUPAC(4S,9aR)-4-heptyl-1,3,4,6,7,8,9,9a-octahydroquinolizin-2-one
SMILESCCCCCCC[C@H]1CC(=O)C[C@H]2CCCCN21
InChIInChI=1S/C16H29NO/c1-2-3-4-5-6-9-14-12-16(18)13-15-10-7-8-11-17(14)15/h14-15H,2-13H2,1H3/t14-,15+/m0/s1
InChIKeyKHZXQJVQACBSBT-LSDHHAIUSA-N
MW251.41 g/mol
LogP3.93
Rot. Bonds6

About (4S,9aR)-4-heptyl-1,3,4,6,7,8,9,9a-octahydroquinolizin-2-one

(4S,9aR)-4-heptyl-1,3,4,6,7,8,9,9a-octahydroquinolizin-2-one (PubChem CID 101480433) has the molecular formula C16H29NO and a molecular weight of 251.41 g/mol. Its IUPAC name is (4S,9aR)-4-heptyl-1,3,4,6,7,8,9,9a-octahydroquinolizin-2-one.

Molecular Properties

Compound Name(4S,9aR)-4-heptyl-1,3,4,6,7,8,9,9a-octahydroquinolizin-2-one
PubChem CID101480433
Molecular FormulaC16H29NO
Molecular Weight251.41 g/mol
Exact Mass251.22
IUPAC Name(4S,9aR)-4-heptyl-1,3,4,6,7,8,9,9a-octahydroquinolizin-2-one
SMILESCCCCCCC[C@H]1CC(=O)C[C@H]2CCCCN21
InChIInChI=1S/C16H29NO/c1-2-3-4-5-6-9-14-12-16(18)13-15-10-7-8-11-17(14)15/h14-15H,2-13H2,1H3/t14-,15+/m0/s1
InChIKeyKHZXQJVQACBSBT-LSDHHAIUSA-N
XLogP3.93
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.41
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S,9aR)-4-heptyl-1,3,4,6,7,8,9,9a-octahydroquinolizin-2-one?
The IUPAC name of (4S,9aR)-4-heptyl-1,3,4,6,7,8,9,9a-octahydroquinolizin-2-one (CID 101480433) is (4S,9aR)-4-heptyl-1,3,4,6,7,8,9,9a-octahydroquinolizin-2-one.
What is the SMILES notation for (4S,9aR)-4-heptyl-1,3,4,6,7,8,9,9a-octahydroquinolizin-2-one?
The canonical SMILES for (4S,9aR)-4-heptyl-1,3,4,6,7,8,9,9a-octahydroquinolizin-2-one is CCCCCCC[C@H]1CC(=O)C[C@H]2CCCCN21.
What is the InChIKey of (4S,9aR)-4-heptyl-1,3,4,6,7,8,9,9a-octahydroquinolizin-2-one?
The InChIKey is KHZXQJVQACBSBT-LSDHHAIUSA-N. The full InChI is InChI=1S/C16H29NO/c1-2-3-4-5-6-9-14-12-16(18)13-15-10-7-8-11-17(14)15/h14-15H,2-13H2,1H3/t14-,15+/m0/s1.
What are the key properties of (4S,9aR)-4-heptyl-1,3,4,6,7,8,9,9a-octahydroquinolizin-2-one?
(4S,9aR)-4-heptyl-1,3,4,6,7,8,9,9a-octahydroquinolizin-2-one has a molecular weight of 251.41 g/mol, XLogP of 3.93, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,9aR)-4-heptyl-1,3,4,6,7,8,9,9a-octahydroquinolizin-2-one is sourced from PubChem (CID 101480433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).