2-O-ethyl 8-O-methyl 6-(methylamino)-4-oxo-10-propylpyrano[3,2-g]quinoline-2,8-dicarboxylate

C21H22N2O6 — CID 13352259

IUPAC2-O-ethyl 8-O-methyl 6-(methylamino)-4-oxo-10-propylpyrano[3,2-g]quinoline-2,8-dicarboxylate
SMILESCCCc1c2nc(C(=O)OC)cc(NC)c2cc2c(=O)cc(C(=O)OCC)oc12
InChIInChI=1S/C21H22N2O6/c1-5-7-11-18-12(14(22-3)9-15(23-18)20(25)27-4)8-13-16(24)10-17(29-19(11)13)21(26)28-6-2/h8-10H,5-7H2,1-4H3,(H,22,23)
InChIKeyGHFQEKWQUKNCCW-UHFFFAOYSA-N
MW398.42 g/mol
LogP3.30
Rot. Bonds6

About 2-O-ethyl 8-O-methyl 6-(methylamino)-4-oxo-10-propylpyrano[3,2-g]quinoline-2,8-dicarboxylate

2-O-ethyl 8-O-methyl 6-(methylamino)-4-oxo-10-propylpyrano[3,2-g]quinoline-2,8-dicarboxylate (PubChem CID 13352259) has the molecular formula C21H22N2O6 and a molecular weight of 398.42 g/mol. Its IUPAC name is 2-O-ethyl 8-O-methyl 6-(methylamino)-4-oxo-10-propylpyrano[3,2-g]quinoline-2,8-dicarboxylate.

Molecular Properties

Compound Name2-O-ethyl 8-O-methyl 6-(methylamino)-4-oxo-10-propylpyrano[3,2-g]quinoline-2,8-dicarboxylate
PubChem CID13352259
Molecular FormulaC21H22N2O6
Molecular Weight398.42 g/mol
Exact Mass398.15
IUPAC Name2-O-ethyl 8-O-methyl 6-(methylamino)-4-oxo-10-propylpyrano[3,2-g]quinoline-2,8-dicarboxylate
SMILESCCCc1c2nc(C(=O)OC)cc(NC)c2cc2c(=O)cc(C(=O)OCC)oc12
InChIInChI=1S/C21H22N2O6/c1-5-7-11-18-12(14(22-3)9-15(23-18)20(25)27-4)8-13-16(24)10-17(29-19(11)13)21(26)28-6-2/h8-10H,5-7H2,1-4H3,(H,22,23)
InChIKeyGHFQEKWQUKNCCW-UHFFFAOYSA-N
XLogP3.30
TPSA107.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-O-ethyl 8-O-methyl 6-(methylamino)-4-oxo-10-propylpyrano[3,2-g]quinoline-2,8-dicarboxylate?
The IUPAC name of 2-O-ethyl 8-O-methyl 6-(methylamino)-4-oxo-10-propylpyrano[3,2-g]quinoline-2,8-dicarboxylate (CID 13352259) is 2-O-ethyl 8-O-methyl 6-(methylamino)-4-oxo-10-propylpyrano[3,2-g]quinoline-2,8-dicarboxylate.
What is the SMILES notation for 2-O-ethyl 8-O-methyl 6-(methylamino)-4-oxo-10-propylpyrano[3,2-g]quinoline-2,8-dicarboxylate?
The canonical SMILES for 2-O-ethyl 8-O-methyl 6-(methylamino)-4-oxo-10-propylpyrano[3,2-g]quinoline-2,8-dicarboxylate is CCCc1c2nc(C(=O)OC)cc(NC)c2cc2c(=O)cc(C(=O)OCC)oc12.
What is the InChIKey of 2-O-ethyl 8-O-methyl 6-(methylamino)-4-oxo-10-propylpyrano[3,2-g]quinoline-2,8-dicarboxylate?
The InChIKey is GHFQEKWQUKNCCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O6/c1-5-7-11-18-12(14(22-3)9-15(23-18)20(25)27-4)8-13-16(24)10-17(29-19(11)13)21(26)28-6-2/h8-10H,5-7H2,1-4H3,(H,22,23).
What are the key properties of 2-O-ethyl 8-O-methyl 6-(methylamino)-4-oxo-10-propylpyrano[3,2-g]quinoline-2,8-dicarboxylate?
2-O-ethyl 8-O-methyl 6-(methylamino)-4-oxo-10-propylpyrano[3,2-g]quinoline-2,8-dicarboxylate has a molecular weight of 398.42 g/mol, XLogP of 3.30, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-ethyl 8-O-methyl 6-(methylamino)-4-oxo-10-propylpyrano[3,2-g]quinoline-2,8-dicarboxylate is sourced from PubChem (CID 13352259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).