(4aS)-9,9-dimethyl-1,2,3,4,4a,5,8,10-octahydrobenzo[c]quinolizine-6,7-dione

C15H21NO2 — CID 712032

IUPAC(4aS)-9,9-dimethyl-1,2,3,4,4a,5,8,10-octahydrobenzo[c]quinolizine-6,7-dione
SMILESCC1(C)CC(=O)C2=C(C1)N1CCCC[C@H]1CC2=O
InChIInChI=1S/C15H21NO2/c1-15(2)8-11-14(13(18)9-15)12(17)7-10-5-3-4-6-16(10)11/h10H,3-9H2,1-2H3/t10-/m0/s1
InChIKeyAVOPWZKKFHBTFN-JTQLQIEISA-N
MW247.34 g/mol
LogP2.46
Rot. Bonds

About (4aS)-9,9-dimethyl-1,2,3,4,4a,5,8,10-octahydrobenzo[c]quinolizine-6,7-dione

(4aS)-9,9-dimethyl-1,2,3,4,4a,5,8,10-octahydrobenzo[c]quinolizine-6,7-dione (PubChem CID 712032) has the molecular formula C15H21NO2 and a molecular weight of 247.34 g/mol. Its IUPAC name is (4aS)-9,9-dimethyl-1,2,3,4,4a,5,8,10-octahydrobenzo[c]quinolizine-6,7-dione.

Molecular Properties

Compound Name(4aS)-9,9-dimethyl-1,2,3,4,4a,5,8,10-octahydrobenzo[c]quinolizine-6,7-dione
PubChem CID712032
Molecular FormulaC15H21NO2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC Name(4aS)-9,9-dimethyl-1,2,3,4,4a,5,8,10-octahydrobenzo[c]quinolizine-6,7-dione
SMILESCC1(C)CC(=O)C2=C(C1)N1CCCC[C@H]1CC2=O
InChIInChI=1S/C15H21NO2/c1-15(2)8-11-14(13(18)9-15)12(17)7-10-5-3-4-6-16(10)11/h10H,3-9H2,1-2H3/t10-/m0/s1
InChIKeyAVOPWZKKFHBTFN-JTQLQIEISA-N
XLogP2.46
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4aS)-9,9-dimethyl-1,2,3,4,4a,5,8,10-octahydrobenzo[c]quinolizine-6,7-dione?
The IUPAC name of (4aS)-9,9-dimethyl-1,2,3,4,4a,5,8,10-octahydrobenzo[c]quinolizine-6,7-dione (CID 712032) is (4aS)-9,9-dimethyl-1,2,3,4,4a,5,8,10-octahydrobenzo[c]quinolizine-6,7-dione.
What is the SMILES notation for (4aS)-9,9-dimethyl-1,2,3,4,4a,5,8,10-octahydrobenzo[c]quinolizine-6,7-dione?
The canonical SMILES for (4aS)-9,9-dimethyl-1,2,3,4,4a,5,8,10-octahydrobenzo[c]quinolizine-6,7-dione is CC1(C)CC(=O)C2=C(C1)N1CCCC[C@H]1CC2=O.
What is the InChIKey of (4aS)-9,9-dimethyl-1,2,3,4,4a,5,8,10-octahydrobenzo[c]quinolizine-6,7-dione?
The InChIKey is AVOPWZKKFHBTFN-JTQLQIEISA-N. The full InChI is InChI=1S/C15H21NO2/c1-15(2)8-11-14(13(18)9-15)12(17)7-10-5-3-4-6-16(10)11/h10H,3-9H2,1-2H3/t10-/m0/s1.
What are the key properties of (4aS)-9,9-dimethyl-1,2,3,4,4a,5,8,10-octahydrobenzo[c]quinolizine-6,7-dione?
(4aS)-9,9-dimethyl-1,2,3,4,4a,5,8,10-octahydrobenzo[c]quinolizine-6,7-dione has a molecular weight of 247.34 g/mol, XLogP of 2.46, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS)-9,9-dimethyl-1,2,3,4,4a,5,8,10-octahydrobenzo[c]quinolizine-6,7-dione is sourced from PubChem (CID 712032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).