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

C22H27NO7 — CID 118251700

IUPAC6-ethyl-10-methoxy-9-[2-(2-methoxyethoxy)ethoxy]-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
SMILESCCC1Cc2cc(OCCOCCOC)c(OC)cc2-c2cc(=O)c(C(=O)O)cn21
InChIInChI=1S/C22H27NO7/c1-4-15-9-14-10-21(30-8-7-29-6-5-27-2)20(28-3)11-16(14)18-12-19(24)17(22(25)26)13-23(15)18/h10-13,15H,4-9H2,1-3H3,(H,25,26)
InChIKeyJEHNOISLYIEIDP-UHFFFAOYSA-N
MW417.46 g/mol
LogP2.77
Rot. Bonds10

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

6-ethyl-10-methoxy-9-[2-(2-methoxyethoxy)ethoxy]-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid (PubChem CID 118251700) has the molecular formula C22H27NO7 and a molecular weight of 417.46 g/mol. Its IUPAC name is 6-ethyl-10-methoxy-9-[2-(2-methoxyethoxy)ethoxy]-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid.

Molecular Properties

Compound Name6-ethyl-10-methoxy-9-[2-(2-methoxyethoxy)ethoxy]-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
PubChem CID118251700
Molecular FormulaC22H27NO7
Molecular Weight417.46 g/mol
Exact Mass417.18
IUPAC Name6-ethyl-10-methoxy-9-[2-(2-methoxyethoxy)ethoxy]-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
SMILESCCC1Cc2cc(OCCOCCOC)c(OC)cc2-c2cc(=O)c(C(=O)O)cn21
InChIInChI=1S/C22H27NO7/c1-4-15-9-14-10-21(30-8-7-29-6-5-27-2)20(28-3)11-16(14)18-12-19(24)17(22(25)26)13-23(15)18/h10-13,15H,4-9H2,1-3H3,(H,25,26)
InChIKeyJEHNOISLYIEIDP-UHFFFAOYSA-N
XLogP2.77
TPSA96.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.46
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-ethyl-10-methoxy-9-[2-(2-methoxyethoxy)ethoxy]-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid?
The IUPAC name of 6-ethyl-10-methoxy-9-[2-(2-methoxyethoxy)ethoxy]-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid (CID 118251700) is 6-ethyl-10-methoxy-9-[2-(2-methoxyethoxy)ethoxy]-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid.
What is the SMILES notation for 6-ethyl-10-methoxy-9-[2-(2-methoxyethoxy)ethoxy]-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid?
The canonical SMILES for 6-ethyl-10-methoxy-9-[2-(2-methoxyethoxy)ethoxy]-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid is CCC1Cc2cc(OCCOCCOC)c(OC)cc2-c2cc(=O)c(C(=O)O)cn21.
What is the InChIKey of 6-ethyl-10-methoxy-9-[2-(2-methoxyethoxy)ethoxy]-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid?
The InChIKey is JEHNOISLYIEIDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO7/c1-4-15-9-14-10-21(30-8-7-29-6-5-27-2)20(28-3)11-16(14)18-12-19(24)17(22(25)26)13-23(15)18/h10-13,15H,4-9H2,1-3H3,(H,25,26).
What are the key properties of 6-ethyl-10-methoxy-9-[2-(2-methoxyethoxy)ethoxy]-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid?
6-ethyl-10-methoxy-9-[2-(2-methoxyethoxy)ethoxy]-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid has a molecular weight of 417.46 g/mol, XLogP of 2.77, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-10-methoxy-9-[2-(2-methoxyethoxy)ethoxy]-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid is sourced from PubChem (CID 118251700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).