(3S,9aR)-3-methyl-3,6,9,9a-tetrahydroquinolizin-4-one

C10H13NO — CID 122205838

IUPAC(3S,9aR)-3-methyl-3,6,9,9a-tetrahydroquinolizin-4-one
SMILESC[C@H]1C=C[C@H]2CC=CCN2C1=O
InChIInChI=1S/C10H13NO/c1-8-5-6-9-4-2-3-7-11(9)10(8)12/h2-3,5-6,8-9H,4,7H2,1H3/t8-,9+/m0/s1
InChIKeyJRDYKYMCZWOWGI-DTWKUNHWSA-N
MW163.22 g/mol
LogP1.35
Rot. Bonds

About (3S,9aR)-3-methyl-3,6,9,9a-tetrahydroquinolizin-4-one

(3S,9aR)-3-methyl-3,6,9,9a-tetrahydroquinolizin-4-one (PubChem CID 122205838) has the molecular formula C10H13NO and a molecular weight of 163.22 g/mol. Its IUPAC name is (3S,9aR)-3-methyl-3,6,9,9a-tetrahydroquinolizin-4-one.

Molecular Properties

Compound Name(3S,9aR)-3-methyl-3,6,9,9a-tetrahydroquinolizin-4-one
PubChem CID122205838
Molecular FormulaC10H13NO
Molecular Weight163.22 g/mol
Exact Mass163.10
IUPAC Name(3S,9aR)-3-methyl-3,6,9,9a-tetrahydroquinolizin-4-one
SMILESC[C@H]1C=C[C@H]2CC=CCN2C1=O
InChIInChI=1S/C10H13NO/c1-8-5-6-9-4-2-3-7-11(9)10(8)12/h2-3,5-6,8-9H,4,7H2,1H3/t8-,9+/m0/s1
InChIKeyJRDYKYMCZWOWGI-DTWKUNHWSA-N
XLogP1.35
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.22
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(3R,9aS)-3-methyl-3,6,9,9a-tetrahydroquinolizin-4-one
CID 101404538
(9aR)-3,6,9,9a-tetrahydroquinolizin-4-one
CID 122205839
(6S)-7-methyl-5-thia-1-azabicyclo[4.2.0]oct-3-en-8-one
CID 22795893
1,4,6,6a,9,11a-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 57158384
(3aS,7aR)-2-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 11030173
1,5,6,6a,9,11a-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 66877326
(3aR,8aS,9aR)-2,2-dimethyl-6,8a,9,9a-tetrahydro-3aH-[1,3]dioxolo[4,5-f]indolizin-4-one
CID 10375801
4-cyclobut-2-en-1-yl-6-(methylamino)-1,4-oxazepan-5-one
CID 22984954
(4S,9aS)-4,6,9,9a-tetrahydro-3H-quinolizine-4-carboxylic acid
CID 101200406
(7S,8R)-6-hydroxy-8-phenyl-1-azabicyclo[5.2.0]non-3-en-9-one
CID 101353409
(7R)-7-methylbicyclo[3.2.0]hept-2-en-6-one
CID 142417985
(1R,6R)-7-methyl-7-azabicyclo[4.2.0]oct-3-en-8-one
CID 94036979

Frequently Asked Questions

What is the IUPAC name of (3S,9aR)-3-methyl-3,6,9,9a-tetrahydroquinolizin-4-one?
The IUPAC name of (3S,9aR)-3-methyl-3,6,9,9a-tetrahydroquinolizin-4-one (CID 122205838) is (3S,9aR)-3-methyl-3,6,9,9a-tetrahydroquinolizin-4-one.
What is the SMILES notation for (3S,9aR)-3-methyl-3,6,9,9a-tetrahydroquinolizin-4-one?
The canonical SMILES for (3S,9aR)-3-methyl-3,6,9,9a-tetrahydroquinolizin-4-one is C[C@H]1C=C[C@H]2CC=CCN2C1=O.
What is the InChIKey of (3S,9aR)-3-methyl-3,6,9,9a-tetrahydroquinolizin-4-one?
The InChIKey is JRDYKYMCZWOWGI-DTWKUNHWSA-N. The full InChI is InChI=1S/C10H13NO/c1-8-5-6-9-4-2-3-7-11(9)10(8)12/h2-3,5-6,8-9H,4,7H2,1H3/t8-,9+/m0/s1.
What are the key properties of (3S,9aR)-3-methyl-3,6,9,9a-tetrahydroquinolizin-4-one?
(3S,9aR)-3-methyl-3,6,9,9a-tetrahydroquinolizin-4-one has a molecular weight of 163.22 g/mol, XLogP of 1.35, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,9aR)-3-methyl-3,6,9,9a-tetrahydroquinolizin-4-one is sourced from PubChem (CID 122205838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).