(4aR,8aS)-3-methyl-1-propan-2-yl-4a,5,6,8a-tetrahydroquinoline-2,4-dione

C13H19NO2 — CID 134991833

IUPAC(4aR,8aS)-3-methyl-1-propan-2-yl-4a,5,6,8a-tetrahydroquinoline-2,4-dione
SMILESCC1C(=O)[C@@H]2CCC=C[C@@H]2N(C(C)C)C1=O
InChIInChI=1S/C13H19NO2/c1-8(2)14-11-7-5-4-6-10(11)12(15)9(3)13(14)16/h5,7-11H,4,6H2,1-3H3/t9?,10-,11+/m1/s1
InChIKeyVVSFSJPBEKBHLF-ZOCYIJKUSA-N
MW221.30 g/mol
LogP1.78
Rot. Bonds1

About (4aR,8aS)-3-methyl-1-propan-2-yl-4a,5,6,8a-tetrahydroquinoline-2,4-dione

(4aR,8aS)-3-methyl-1-propan-2-yl-4a,5,6,8a-tetrahydroquinoline-2,4-dione (PubChem CID 134991833) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is (4aR,8aS)-3-methyl-1-propan-2-yl-4a,5,6,8a-tetrahydroquinoline-2,4-dione.

Molecular Properties

Compound Name(4aR,8aS)-3-methyl-1-propan-2-yl-4a,5,6,8a-tetrahydroquinoline-2,4-dione
PubChem CID134991833
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Name(4aR,8aS)-3-methyl-1-propan-2-yl-4a,5,6,8a-tetrahydroquinoline-2,4-dione
SMILESCC1C(=O)[C@@H]2CCC=C[C@@H]2N(C(C)C)C1=O
InChIInChI=1S/C13H19NO2/c1-8(2)14-11-7-5-4-6-10(11)12(15)9(3)13(14)16/h5,7-11H,4,6H2,1-3H3/t9?,10-,11+/m1/s1
InChIKeyVVSFSJPBEKBHLF-ZOCYIJKUSA-N
XLogP1.78
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (4aR,8aS)-3-methyl-1-propan-2-yl-4a,5,6,8a-tetrahydroquinoline-2,4-dione with MolForge

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Related Compounds

1,2,3,6,8,9,10,11,11a,11b-Decahydrobenzo[a]quinolizin-4-one
CID 10774629
spiro[2,6,9,9a-tetrahydro-1H-quinolizine-3,2'-cyclopentane]-1',4-dione
CID 132503885
(4aR,8aS)-1-methyl-3,4,4a,7,8,8a-hexahydroquinolin-2-one
CID 14526647
(4aS,8aS)-1-methyl-3,4,4a,7,8,8a-hexahydroquinolin-2-one
CID 131871786
6-Methyl-4-propanoyl-6-azabicyclo[3.2.2]non-3-en-7-one
CID 24895700
1-Methyl-1,9a-dihydroquinolizine-2,4-dione
CID 53703319
4-oxo-2,3,4a,5,6,8a-hexahydro-1H-quinoline-3-carboxamide
CID 53789640
1-Methyl-3,4,4a,8a-tetrahydroquinolin-2-one
CID 53986544
4a,5,6,8a-tetrahydro-1H-quinoline-2,3,4-trione
CID 57054508
1-Pentyl-3,4,4a,8a-tetrahydroquinolin-2-one
CID 67625948
4a,5,6,8a-tetrahydro-1H-quinoline-2,4-dione
CID 68665545
1-(3-Methylcyclohex-2-en-1-yl)piperidine-2,4-dione
CID 68896023

Frequently Asked Questions

What is the IUPAC name of (4aR,8aS)-3-methyl-1-propan-2-yl-4a,5,6,8a-tetrahydroquinoline-2,4-dione?
The IUPAC name of (4aR,8aS)-3-methyl-1-propan-2-yl-4a,5,6,8a-tetrahydroquinoline-2,4-dione (CID 134991833) is (4aR,8aS)-3-methyl-1-propan-2-yl-4a,5,6,8a-tetrahydroquinoline-2,4-dione.
What is the SMILES notation for (4aR,8aS)-3-methyl-1-propan-2-yl-4a,5,6,8a-tetrahydroquinoline-2,4-dione?
The canonical SMILES for (4aR,8aS)-3-methyl-1-propan-2-yl-4a,5,6,8a-tetrahydroquinoline-2,4-dione is CC1C(=O)[C@@H]2CCC=C[C@@H]2N(C(C)C)C1=O.
What is the InChIKey of (4aR,8aS)-3-methyl-1-propan-2-yl-4a,5,6,8a-tetrahydroquinoline-2,4-dione?
The InChIKey is VVSFSJPBEKBHLF-ZOCYIJKUSA-N. The full InChI is InChI=1S/C13H19NO2/c1-8(2)14-11-7-5-4-6-10(11)12(15)9(3)13(14)16/h5,7-11H,4,6H2,1-3H3/t9?,10-,11+/m1/s1.
What are the key properties of (4aR,8aS)-3-methyl-1-propan-2-yl-4a,5,6,8a-tetrahydroquinoline-2,4-dione?
(4aR,8aS)-3-methyl-1-propan-2-yl-4a,5,6,8a-tetrahydroquinoline-2,4-dione has a molecular weight of 221.30 g/mol, XLogP of 1.78, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aS)-3-methyl-1-propan-2-yl-4a,5,6,8a-tetrahydroquinoline-2,4-dione is sourced from PubChem (CID 134991833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).