ethyl 6-ethyl-8,9-dimethyl-2-oxo-1,6,7,11b-tetrahydrobenzo[a]quinolizine-3-carboxylate;ethyl 6-ethyl-9,10-dimethyl-2-oxo-1,6,7,11b-tetrahydrobenzo[a]quinolizine-3-carboxylate

C40H50N2O6 — CID 159735071

IUPACethyl 6-ethyl-8,9-dimethyl-2-oxo-1,6,7,11b-tetrahydrobenzo[a]quinolizine-3-carboxylate;ethyl 6-ethyl-9,10-dimethyl-2-oxo-1,6,7,11b-tetrahydrobenzo[a]quinolizine-3-carboxylate
SMILESCCOC(=O)C1=CN2C(CC)Cc3c(ccc(C)c3C)C2CC1=O.CCOC(=O)C1=CN2C(CC)Cc3cc(C)c(C)cc3C2CC1=O
InChIInChI=1S/2C20H25NO3/c1-5-15-9-14-7-12(3)13(4)8-16(14)18-10-19(22)17(11-21(15)18)20(23)24-6-2;1-5-14-9-16-13(4)12(3)7-8-15(16)18-10-19(22)17(11-21(14)18)20(23)24-6-2/h7-8,11,15,18H,5-6,9-10H2,1-4H3;7-8,11,14,18H,5-6,9-10H2,1-4H3
InChIKeyNBSPRCXWSRRJKW-UHFFFAOYSA-N
MW654.85 g/mol
LogP6.80
Rot. Bonds6

About ethyl 6-ethyl-8,9-dimethyl-2-oxo-1,6,7,11b-tetrahydrobenzo[a]quinolizine-3-carboxylate;ethyl 6-ethyl-9,10-dimethyl-2-oxo-1,6,7,11b-tetrahydrobenzo[a]quinolizine-3-carboxylate

ethyl 6-ethyl-8,9-dimethyl-2-oxo-1,6,7,11b-tetrahydrobenzo[a]quinolizine-3-carboxylate;ethyl 6-ethyl-9,10-dimethyl-2-oxo-1,6,7,11b-tetrahydrobenzo[a]quinolizine-3-carboxylate (PubChem CID 159735071) has the molecular formula C40H50N2O6 and a molecular weight of 654.85 g/mol. Its IUPAC name is ethyl 6-ethyl-8,9-dimethyl-2-oxo-1,6,7,11b-tetrahydrobenzo[a]quinolizine-3-carboxylate;ethyl 6-ethyl-9,10-dimethyl-2-oxo-1,6,7,11b-tetrahydrobenzo[a]quinolizine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-ethyl-8,9-dimethyl-2-oxo-1,6,7,11b-tetrahydrobenzo[a]quinolizine-3-carboxylate;ethyl 6-ethyl-9,10-dimethyl-2-oxo-1,6,7,11b-tetrahydrobenzo[a]quinolizine-3-carboxylate
PubChem CID159735071
Molecular FormulaC40H50N2O6
Molecular Weight654.85 g/mol
Exact Mass654.37
IUPAC Nameethyl 6-ethyl-8,9-dimethyl-2-oxo-1,6,7,11b-tetrahydrobenzo[a]quinolizine-3-carboxylate;ethyl 6-ethyl-9,10-dimethyl-2-oxo-1,6,7,11b-tetrahydrobenzo[a]quinolizine-3-carboxylate
SMILESCCOC(=O)C1=CN2C(CC)Cc3c(ccc(C)c3C)C2CC1=O.CCOC(=O)C1=CN2C(CC)Cc3cc(C)c(C)cc3C2CC1=O
InChIInChI=1S/2C20H25NO3/c1-5-15-9-14-7-12(3)13(4)8-16(14)18-10-19(22)17(11-21(15)18)20(23)24-6-2;1-5-14-9-16-13(4)12(3)7-8-15(16)18-10-19(22)17(11-21(14)18)20(23)24-6-2/h7-8,11,15,18H,5-6,9-10H2,1-4H3;7-8,11,14,18H,5-6,9-10H2,1-4H3
InChIKeyNBSPRCXWSRRJKW-UHFFFAOYSA-N
XLogP6.80
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.85
LogP ≤ 56.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl 6-ethyl-8,9-dimethyl-2-oxo-1,6,7,11b-tetrahydrobenzo[a]quinolizine-3-carboxylate;ethyl 6-ethyl-9,10-dimethyl-2-oxo-1,6,7,11b-tetrahydrobenzo[a]quinolizine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 6-ethyl-8,9-dimethyl-2-oxo-1,6,7,11b-tetrahydrobenzo[a]quinolizine-3-carboxylate;ethyl 6-ethyl-9,10-dimethyl-2-oxo-1,6,7,11b-tetrahydrobenzo[a]quinolizine-3-carboxylate?
The IUPAC name of ethyl 6-ethyl-8,9-dimethyl-2-oxo-1,6,7,11b-tetrahydrobenzo[a]quinolizine-3-carboxylate;ethyl 6-ethyl-9,10-dimethyl-2-oxo-1,6,7,11b-tetrahydrobenzo[a]quinolizine-3-carboxylate (CID 159735071) is ethyl 6-ethyl-8,9-dimethyl-2-oxo-1,6,7,11b-tetrahydrobenzo[a]quinolizine-3-carboxylate;ethyl 6-ethyl-9,10-dimethyl-2-oxo-1,6,7,11b-tetrahydrobenzo[a]quinolizine-3-carboxylate.
What is the SMILES notation for ethyl 6-ethyl-8,9-dimethyl-2-oxo-1,6,7,11b-tetrahydrobenzo[a]quinolizine-3-carboxylate;ethyl 6-ethyl-9,10-dimethyl-2-oxo-1,6,7,11b-tetrahydrobenzo[a]quinolizine-3-carboxylate?
The canonical SMILES for ethyl 6-ethyl-8,9-dimethyl-2-oxo-1,6,7,11b-tetrahydrobenzo[a]quinolizine-3-carboxylate;ethyl 6-ethyl-9,10-dimethyl-2-oxo-1,6,7,11b-tetrahydrobenzo[a]quinolizine-3-carboxylate is CCOC(=O)C1=CN2C(CC)Cc3c(ccc(C)c3C)C2CC1=O.CCOC(=O)C1=CN2C(CC)Cc3cc(C)c(C)cc3C2CC1=O.
What is the InChIKey of ethyl 6-ethyl-8,9-dimethyl-2-oxo-1,6,7,11b-tetrahydrobenzo[a]quinolizine-3-carboxylate;ethyl 6-ethyl-9,10-dimethyl-2-oxo-1,6,7,11b-tetrahydrobenzo[a]quinolizine-3-carboxylate?
The InChIKey is NBSPRCXWSRRJKW-UHFFFAOYSA-N. The full InChI is InChI=1S/2C20H25NO3/c1-5-15-9-14-7-12(3)13(4)8-16(14)18-10-19(22)17(11-21(15)18)20(23)24-6-2;1-5-14-9-16-13(4)12(3)7-8-15(16)18-10-19(22)17(11-21(14)18)20(23)24-6-2/h7-8,11,15,18H,5-6,9-10H2,1-4H3;7-8,11,14,18H,5-6,9-10H2,1-4H3.
What are the key properties of ethyl 6-ethyl-8,9-dimethyl-2-oxo-1,6,7,11b-tetrahydrobenzo[a]quinolizine-3-carboxylate;ethyl 6-ethyl-9,10-dimethyl-2-oxo-1,6,7,11b-tetrahydrobenzo[a]quinolizine-3-carboxylate?
ethyl 6-ethyl-8,9-dimethyl-2-oxo-1,6,7,11b-tetrahydrobenzo[a]quinolizine-3-carboxylate;ethyl 6-ethyl-9,10-dimethyl-2-oxo-1,6,7,11b-tetrahydrobenzo[a]quinolizine-3-carboxylate has a molecular weight of 654.85 g/mol, XLogP of 6.80, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-ethyl-8,9-dimethyl-2-oxo-1,6,7,11b-tetrahydrobenzo[a]quinolizine-3-carboxylate;ethyl 6-ethyl-9,10-dimethyl-2-oxo-1,6,7,11b-tetrahydrobenzo[a]quinolizine-3-carboxylate is sourced from PubChem (CID 159735071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).