(4aR,8aS)-3-hexyl-3-methyl-1,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-one

C15H28N2O — CID 12886761

IUPAC(4aR,8aS)-3-hexyl-3-methyl-1,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-one
SMILESCCCCCCC1(C)N[C@@H]2CCCC[C@@H]2NC1=O
InChIInChI=1S/C15H28N2O/c1-3-4-5-8-11-15(2)14(18)16-12-9-6-7-10-13(12)17-15/h12-13,17H,3-11H2,1-2H3,(H,16,18)/t12-,13+,15?/m0/s1
InChIKeyUUCKZJFOJZZCNO-IKCIUXDWSA-N
MW252.40 g/mol
LogP2.75
Rot. Bonds5

About (4aR,8aS)-3-hexyl-3-methyl-1,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-one

(4aR,8aS)-3-hexyl-3-methyl-1,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-one (PubChem CID 12886761) has the molecular formula C15H28N2O and a molecular weight of 252.40 g/mol. Its IUPAC name is (4aR,8aS)-3-hexyl-3-methyl-1,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-one.

Molecular Properties

Compound Name(4aR,8aS)-3-hexyl-3-methyl-1,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-one
PubChem CID12886761
Molecular FormulaC15H28N2O
Molecular Weight252.40 g/mol
Exact Mass252.22
IUPAC Name(4aR,8aS)-3-hexyl-3-methyl-1,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-one
SMILESCCCCCCC1(C)N[C@@H]2CCCC[C@@H]2NC1=O
InChIInChI=1S/C15H28N2O/c1-3-4-5-8-11-15(2)14(18)16-12-9-6-7-10-13(12)17-15/h12-13,17H,3-11H2,1-2H3,(H,16,18)/t12-,13+,15?/m0/s1
InChIKeyUUCKZJFOJZZCNO-IKCIUXDWSA-N
XLogP2.75
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.40
LogP ≤ 52.75
H-Bond Donors ≤ 52
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 (4aR,8aS)-3-hexyl-3-methyl-1,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-one?
The IUPAC name of (4aR,8aS)-3-hexyl-3-methyl-1,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-one (CID 12886761) is (4aR,8aS)-3-hexyl-3-methyl-1,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-one.
What is the SMILES notation for (4aR,8aS)-3-hexyl-3-methyl-1,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-one?
The canonical SMILES for (4aR,8aS)-3-hexyl-3-methyl-1,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-one is CCCCCCC1(C)N[C@@H]2CCCC[C@@H]2NC1=O.
What is the InChIKey of (4aR,8aS)-3-hexyl-3-methyl-1,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-one?
The InChIKey is UUCKZJFOJZZCNO-IKCIUXDWSA-N. The full InChI is InChI=1S/C15H28N2O/c1-3-4-5-8-11-15(2)14(18)16-12-9-6-7-10-13(12)17-15/h12-13,17H,3-11H2,1-2H3,(H,16,18)/t12-,13+,15?/m0/s1.
What are the key properties of (4aR,8aS)-3-hexyl-3-methyl-1,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-one?
(4aR,8aS)-3-hexyl-3-methyl-1,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-one has a molecular weight of 252.40 g/mol, XLogP of 2.75, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aS)-3-hexyl-3-methyl-1,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-one is sourced from PubChem (CID 12886761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).