ethyl 4-[(5-bromo-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)methyl]benzoate

C20H20BrNO4 — CID 141294442

IUPACethyl 4-[(5-bromo-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)methyl]benzoate
SMILESCCOC(=O)c1ccc(CN2CCc3cc4c(cc3C2Br)OCO4)cc1
InChIInChI=1S/C20H20BrNO4/c1-2-24-20(23)14-5-3-13(4-6-14)11-22-8-7-15-9-17-18(26-12-25-17)10-16(15)19(22)21/h3-6,9-10,19H,2,7-8,11-12H2,1H3
InChIKeyCUUPIIZRUBJHIO-UHFFFAOYSA-N
MW418.29 g/mol
LogP4.04
Rot. Bonds4

About ethyl 4-[(5-bromo-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)methyl]benzoate

ethyl 4-[(5-bromo-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)methyl]benzoate (PubChem CID 141294442) has the molecular formula C20H20BrNO4 and a molecular weight of 418.29 g/mol. Its IUPAC name is ethyl 4-[(5-bromo-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)methyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[(5-bromo-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)methyl]benzoate
PubChem CID141294442
Molecular FormulaC20H20BrNO4
Molecular Weight418.29 g/mol
Exact Mass417.06
IUPAC Nameethyl 4-[(5-bromo-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)methyl]benzoate
SMILESCCOC(=O)c1ccc(CN2CCc3cc4c(cc3C2Br)OCO4)cc1
InChIInChI=1S/C20H20BrNO4/c1-2-24-20(23)14-5-3-13(4-6-14)11-22-8-7-15-9-17-18(26-12-25-17)10-16(15)19(22)21/h3-6,9-10,19H,2,7-8,11-12H2,1H3
InChIKeyCUUPIIZRUBJHIO-UHFFFAOYSA-N
XLogP4.04
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.29
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze ethyl 4-[(5-bromo-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)methyl]benzoate with MolForge

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Related Compounds

(4-ethoxycarbonylphenyl)methyl 1,3-benzodioxole-5-carboxylate
CID 3926657
ethyl 5-methyl-4-[(4-methylphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate
CID 122466685
4-[[(5R)-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]methyl]phenol
CID 22294346
ethyl 4-(6-methyl-5-oxo-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-4-yl)benzoate
CID 102280851
ethyl 2-(6,7-dihydro-5H-cyclopenta[f][1,3]benzodioxol-7-yl)acetate
CID 146232024
ethyl 4-[[(2S)-1-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]benzoate
CID 44528608
diethyl 5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15,17,19-hexaene-21,21-dicarboxylate
CID 122203040
ethyl 4-[[(2S)-1-[[1-(1,3-benzodioxol-5-ylmethyl)pyrrolidin-3-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]benzoate
CID 44590036
ethyl 5-chloro-7-methyl-5H-cyclopenta[f][1,3]benzodioxole-6-carboxylate
CID 3763417
ethyl 4-[4-(morpholin-4-ylmethyl)benzoyl]benzoate
CID 24724227
ethyl 7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinoline-5-carboxylate
CID 46197385
ethyl 11-oxo-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-1(18),2,4(8),9,15(19),16-hexaene-17-carboxylate
CID 10830750

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(5-bromo-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)methyl]benzoate?
The IUPAC name of ethyl 4-[(5-bromo-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)methyl]benzoate (CID 141294442) is ethyl 4-[(5-bromo-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)methyl]benzoate.
What is the SMILES notation for ethyl 4-[(5-bromo-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)methyl]benzoate?
The canonical SMILES for ethyl 4-[(5-bromo-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)methyl]benzoate is CCOC(=O)c1ccc(CN2CCc3cc4c(cc3C2Br)OCO4)cc1.
What is the InChIKey of ethyl 4-[(5-bromo-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)methyl]benzoate?
The InChIKey is CUUPIIZRUBJHIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrNO4/c1-2-24-20(23)14-5-3-13(4-6-14)11-22-8-7-15-9-17-18(26-12-25-17)10-16(15)19(22)21/h3-6,9-10,19H,2,7-8,11-12H2,1H3.
What are the key properties of ethyl 4-[(5-bromo-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)methyl]benzoate?
ethyl 4-[(5-bromo-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)methyl]benzoate has a molecular weight of 418.29 g/mol, XLogP of 4.04, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(5-bromo-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)methyl]benzoate is sourced from PubChem (CID 141294442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).