ethyl 7-methyl-2,3,4a,5,10,10a-hexahydro-[1,4]dioxino[2,3-g]quinoline-8-carboxylate

C15H19NO4 — CID 70226520

IUPACethyl 7-methyl-2,3,4a,5,10,10a-hexahydro-[1,4]dioxino[2,3-g]quinoline-8-carboxylate
SMILESCCOC(=O)c1cc2c(nc1C)CC1OCCOC1C2
InChIInChI=1S/C15H19NO4/c1-3-18-15(17)11-6-10-7-13-14(20-5-4-19-13)8-12(10)16-9(11)2/h6,13-14H,3-5,7-8H2,1-2H3
InChIKeyHMKBXTXLIIOBOH-UHFFFAOYSA-N
MW277.32 g/mol
LogP1.45
Rot. Bonds2

About ethyl 7-methyl-2,3,4a,5,10,10a-hexahydro-[1,4]dioxino[2,3-g]quinoline-8-carboxylate

ethyl 7-methyl-2,3,4a,5,10,10a-hexahydro-[1,4]dioxino[2,3-g]quinoline-8-carboxylate (PubChem CID 70226520) has the molecular formula C15H19NO4 and a molecular weight of 277.32 g/mol. Its IUPAC name is ethyl 7-methyl-2,3,4a,5,10,10a-hexahydro-[1,4]dioxino[2,3-g]quinoline-8-carboxylate.

Molecular Properties

Compound Nameethyl 7-methyl-2,3,4a,5,10,10a-hexahydro-[1,4]dioxino[2,3-g]quinoline-8-carboxylate
PubChem CID70226520
Molecular FormulaC15H19NO4
Molecular Weight277.32 g/mol
Exact Mass277.13
IUPAC Nameethyl 7-methyl-2,3,4a,5,10,10a-hexahydro-[1,4]dioxino[2,3-g]quinoline-8-carboxylate
SMILESCCOC(=O)c1cc2c(nc1C)CC1OCCOC1C2
InChIInChI=1S/C15H19NO4/c1-3-18-15(17)11-6-10-7-13-14(20-5-4-19-13)8-12(10)16-9(11)2/h6,13-14H,3-5,7-8H2,1-2H3
InChIKeyHMKBXTXLIIOBOH-UHFFFAOYSA-N
XLogP1.45
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 7-methyl-2,3,4a,5,10,10a-hexahydro-[1,4]dioxino[2,3-g]quinoline-8-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-methyl-2,3,4a,5,10,10a-hexahydro-[1,4]dioxino[2,3-g]quinoline-8-carboxylate?
The IUPAC name of ethyl 7-methyl-2,3,4a,5,10,10a-hexahydro-[1,4]dioxino[2,3-g]quinoline-8-carboxylate (CID 70226520) is ethyl 7-methyl-2,3,4a,5,10,10a-hexahydro-[1,4]dioxino[2,3-g]quinoline-8-carboxylate.
What is the SMILES notation for ethyl 7-methyl-2,3,4a,5,10,10a-hexahydro-[1,4]dioxino[2,3-g]quinoline-8-carboxylate?
The canonical SMILES for ethyl 7-methyl-2,3,4a,5,10,10a-hexahydro-[1,4]dioxino[2,3-g]quinoline-8-carboxylate is CCOC(=O)c1cc2c(nc1C)CC1OCCOC1C2.
What is the InChIKey of ethyl 7-methyl-2,3,4a,5,10,10a-hexahydro-[1,4]dioxino[2,3-g]quinoline-8-carboxylate?
The InChIKey is HMKBXTXLIIOBOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO4/c1-3-18-15(17)11-6-10-7-13-14(20-5-4-19-13)8-12(10)16-9(11)2/h6,13-14H,3-5,7-8H2,1-2H3.
What are the key properties of ethyl 7-methyl-2,3,4a,5,10,10a-hexahydro-[1,4]dioxino[2,3-g]quinoline-8-carboxylate?
ethyl 7-methyl-2,3,4a,5,10,10a-hexahydro-[1,4]dioxino[2,3-g]quinoline-8-carboxylate has a molecular weight of 277.32 g/mol, XLogP of 1.45, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-methyl-2,3,4a,5,10,10a-hexahydro-[1,4]dioxino[2,3-g]quinoline-8-carboxylate is sourced from PubChem (CID 70226520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).