ethyl 7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinoline-5-carboxylate

C13H13NO4 — CID 46197385

IUPACethyl 7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinoline-5-carboxylate
SMILESCCOC(=O)C1=NCCc2cc3c(cc21)OCO3
InChIInChI=1S/C13H13NO4/c1-2-16-13(15)12-9-6-11-10(17-7-18-11)5-8(9)3-4-14-12/h5-6H,2-4,7H2,1H3
InChIKeyBDYSDCKPEBXPTH-UHFFFAOYSA-N
MW247.25 g/mol
LogP1.32
Rot. Bonds2

About ethyl 7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinoline-5-carboxylate

ethyl 7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinoline-5-carboxylate (PubChem CID 46197385) has the molecular formula C13H13NO4 and a molecular weight of 247.25 g/mol. Its IUPAC name is ethyl 7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinoline-5-carboxylate.

Molecular Properties

Compound Nameethyl 7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinoline-5-carboxylate
PubChem CID46197385
Molecular FormulaC13H13NO4
Molecular Weight247.25 g/mol
Exact Mass247.08
IUPAC Nameethyl 7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinoline-5-carboxylate
SMILESCCOC(=O)C1=NCCc2cc3c(cc21)OCO3
InChIInChI=1S/C13H13NO4/c1-2-16-13(15)12-9-6-11-10(17-7-18-11)5-8(9)3-4-14-12/h5-6H,2-4,7H2,1H3
InChIKeyBDYSDCKPEBXPTH-UHFFFAOYSA-N
XLogP1.32
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 7-methoxy-3,4-dihydroisoquinoline-1-carboxylate
CID 23128314
ethyl 6-(4-fluorophenyl)-3,4-dihydroisoquinoline-1-carboxylate
CID 122534532
5-ethyl-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinoline
CID 10954648
ethyl 1-formyl-5,6-dihydro-[1,3]benzodioxolo[5,6-g]indolizine-2-carboxylate
CID 13380419
ethyl 6-methoxy-7-phenylmethoxy-3,4-dihydroisoquinoline-1-carboxylate
CID 134869084
(2-bromo-3,4-dimethoxyphenyl)-(7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)methanone
CID 10740711
ethyl 6-propyl-1,3-benzodioxole-5-carboxylate
CID 91664941
2-(7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-1-(5-methylfuran-2-yl)ethanone
CID 7679266
ethyl 5-chloro-7-methyl-5H-cyclopenta[f][1,3]benzodioxole-6-carboxylate
CID 3763417
ethyl 2-(6,7-dihydro-5H-cyclopenta[f][1,3]benzodioxol-7-yl)acetate
CID 146232024
ethyl 6-hydroxy-14-oxo-4,8-dioxa-17-azatetracyclo[9.8.0.03,9.012,17]nonadeca-1,3(9),10,12,15-pentaene-15-carboxylate
CID 146180911
2-(7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-1-pyridin-4-ylethanone
CID 7097255

Frequently Asked Questions

What is the IUPAC name of ethyl 7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinoline-5-carboxylate?
The IUPAC name of ethyl 7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinoline-5-carboxylate (CID 46197385) is ethyl 7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinoline-5-carboxylate.
What is the SMILES notation for ethyl 7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinoline-5-carboxylate?
The canonical SMILES for ethyl 7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinoline-5-carboxylate is CCOC(=O)C1=NCCc2cc3c(cc21)OCO3.
What is the InChIKey of ethyl 7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinoline-5-carboxylate?
The InChIKey is BDYSDCKPEBXPTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO4/c1-2-16-13(15)12-9-6-11-10(17-7-18-11)5-8(9)3-4-14-12/h5-6H,2-4,7H2,1H3.
What are the key properties of ethyl 7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinoline-5-carboxylate?
ethyl 7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinoline-5-carboxylate has a molecular weight of 247.25 g/mol, XLogP of 1.32, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinoline-5-carboxylate is sourced from PubChem (CID 46197385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).