3-O-ethyl 6-O-methyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)quinoline-3,6-dicarboxylate

C22H20N2O6 — CID 1162380

IUPAC3-O-ethyl 6-O-methyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)quinoline-3,6-dicarboxylate
SMILESCCOC(=O)c1cnc2ccc(C(=O)OC)cc2c1Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C22H20N2O6/c1-3-28-22(26)16-12-23-17-6-4-13(21(25)27-2)10-15(17)20(16)24-14-5-7-18-19(11-14)30-9-8-29-18/h4-7,10-12H,3,8-9H2,1-2H3,(H,23,24)
InChIKeyQVRFTTMETXOWJQ-UHFFFAOYSA-N
MW408.41 g/mol
LogP3.71
Rot. Bonds5

About 3-O-ethyl 6-O-methyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)quinoline-3,6-dicarboxylate

3-O-ethyl 6-O-methyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)quinoline-3,6-dicarboxylate (PubChem CID 1162380) has the molecular formula C22H20N2O6 and a molecular weight of 408.41 g/mol. Its IUPAC name is 3-O-ethyl 6-O-methyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)quinoline-3,6-dicarboxylate.

Molecular Properties

Compound Name3-O-ethyl 6-O-methyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)quinoline-3,6-dicarboxylate
PubChem CID1162380
Molecular FormulaC22H20N2O6
Molecular Weight408.41 g/mol
Exact Mass408.13
IUPAC Name3-O-ethyl 6-O-methyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)quinoline-3,6-dicarboxylate
SMILESCCOC(=O)c1cnc2ccc(C(=O)OC)cc2c1Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C22H20N2O6/c1-3-28-22(26)16-12-23-17-6-4-13(21(25)27-2)10-15(17)20(16)24-14-5-7-18-19(11-14)30-9-8-29-18/h4-7,10-12H,3,8-9H2,1-2H3,(H,23,24)
InChIKeyQVRFTTMETXOWJQ-UHFFFAOYSA-N
XLogP3.71
TPSA95.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.41
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-O-ethyl 6-O-methyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)quinoline-3,6-dicarboxylate?
The IUPAC name of 3-O-ethyl 6-O-methyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)quinoline-3,6-dicarboxylate (CID 1162380) is 3-O-ethyl 6-O-methyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)quinoline-3,6-dicarboxylate.
What is the SMILES notation for 3-O-ethyl 6-O-methyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)quinoline-3,6-dicarboxylate?
The canonical SMILES for 3-O-ethyl 6-O-methyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)quinoline-3,6-dicarboxylate is CCOC(=O)c1cnc2ccc(C(=O)OC)cc2c1Nc1ccc2c(c1)OCCO2.
What is the InChIKey of 3-O-ethyl 6-O-methyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)quinoline-3,6-dicarboxylate?
The InChIKey is QVRFTTMETXOWJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O6/c1-3-28-22(26)16-12-23-17-6-4-13(21(25)27-2)10-15(17)20(16)24-14-5-7-18-19(11-14)30-9-8-29-18/h4-7,10-12H,3,8-9H2,1-2H3,(H,23,24).
What are the key properties of 3-O-ethyl 6-O-methyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)quinoline-3,6-dicarboxylate?
3-O-ethyl 6-O-methyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)quinoline-3,6-dicarboxylate has a molecular weight of 408.41 g/mol, XLogP of 3.71, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-ethyl 6-O-methyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)quinoline-3,6-dicarboxylate is sourced from PubChem (CID 1162380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).