9-(2-ethoxyethoxy)-6-ethyl-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid

C21H25NO6 — CID 118251706

IUPAC9-(2-ethoxyethoxy)-6-ethyl-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
SMILESCCOCCOc1cc2c(cc1OC)-c1cc(=O)c(C(=O)O)cn1C(CC)C2
InChIInChI=1S/C21H25NO6/c1-4-14-8-13-9-20(28-7-6-27-5-2)19(26-3)10-15(13)17-11-18(23)16(21(24)25)12-22(14)17/h9-12,14H,4-8H2,1-3H3,(H,24,25)
InChIKeyXGWFPENIFDMFQH-UHFFFAOYSA-N
MW387.43 g/mol
LogP3.14
Rot. Bonds8

About 9-(2-ethoxyethoxy)-6-ethyl-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid

9-(2-ethoxyethoxy)-6-ethyl-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid (PubChem CID 118251706) has the molecular formula C21H25NO6 and a molecular weight of 387.43 g/mol. Its IUPAC name is 9-(2-ethoxyethoxy)-6-ethyl-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid.

Molecular Properties

Compound Name9-(2-ethoxyethoxy)-6-ethyl-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
PubChem CID118251706
Molecular FormulaC21H25NO6
Molecular Weight387.43 g/mol
Exact Mass387.17
IUPAC Name9-(2-ethoxyethoxy)-6-ethyl-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
SMILESCCOCCOc1cc2c(cc1OC)-c1cc(=O)c(C(=O)O)cn1C(CC)C2
InChIInChI=1S/C21H25NO6/c1-4-14-8-13-9-20(28-7-6-27-5-2)19(26-3)10-15(13)17-11-18(23)16(21(24)25)12-22(14)17/h9-12,14H,4-8H2,1-3H3,(H,24,25)
InChIKeyXGWFPENIFDMFQH-UHFFFAOYSA-N
XLogP3.14
TPSA86.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.43
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 9-(2-ethoxyethoxy)-6-ethyl-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid 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 9-(2-ethoxyethoxy)-6-ethyl-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid?
The IUPAC name of 9-(2-ethoxyethoxy)-6-ethyl-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid (CID 118251706) is 9-(2-ethoxyethoxy)-6-ethyl-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid.
What is the SMILES notation for 9-(2-ethoxyethoxy)-6-ethyl-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid?
The canonical SMILES for 9-(2-ethoxyethoxy)-6-ethyl-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid is CCOCCOc1cc2c(cc1OC)-c1cc(=O)c(C(=O)O)cn1C(CC)C2.
What is the InChIKey of 9-(2-ethoxyethoxy)-6-ethyl-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid?
The InChIKey is XGWFPENIFDMFQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO6/c1-4-14-8-13-9-20(28-7-6-27-5-2)19(26-3)10-15(13)17-11-18(23)16(21(24)25)12-22(14)17/h9-12,14H,4-8H2,1-3H3,(H,24,25).
What are the key properties of 9-(2-ethoxyethoxy)-6-ethyl-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid?
9-(2-ethoxyethoxy)-6-ethyl-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid has a molecular weight of 387.43 g/mol, XLogP of 3.14, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2-ethoxyethoxy)-6-ethyl-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid is sourced from PubChem (CID 118251706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).