ethyl 2-[2-[(6,7-dimethoxyisoquinolin-4-yl)methyl]quinolin-8-yl]oxyacetate

C25H24N2O5 — CID 74539328

IUPACethyl 2-[2-[(6,7-dimethoxyisoquinolin-4-yl)methyl]quinolin-8-yl]oxyacetate
SMILESCCOC(=O)COc1cccc2ccc(Cc3cncc4cc(OC)c(OC)cc34)nc12
InChIInChI=1S/C25H24N2O5/c1-4-31-24(28)15-32-21-7-5-6-16-8-9-19(27-25(16)21)10-17-13-26-14-18-11-22(29-2)23(30-3)12-20(17)18/h5-9,11-14H,4,10,15H2,1-3H3
InChIKeyRDBLVTMTIJBORU-UHFFFAOYSA-N
MW432.48 g/mol
LogP4.33
Rot. Bonds8

About ethyl 2-[2-[(6,7-dimethoxyisoquinolin-4-yl)methyl]quinolin-8-yl]oxyacetate

ethyl 2-[2-[(6,7-dimethoxyisoquinolin-4-yl)methyl]quinolin-8-yl]oxyacetate (PubChem CID 74539328) has the molecular formula C25H24N2O5 and a molecular weight of 432.48 g/mol. Its IUPAC name is ethyl 2-[2-[(6,7-dimethoxyisoquinolin-4-yl)methyl]quinolin-8-yl]oxyacetate.

Molecular Properties

Compound Nameethyl 2-[2-[(6,7-dimethoxyisoquinolin-4-yl)methyl]quinolin-8-yl]oxyacetate
PubChem CID74539328
Molecular FormulaC25H24N2O5
Molecular Weight432.48 g/mol
Exact Mass432.17
IUPAC Nameethyl 2-[2-[(6,7-dimethoxyisoquinolin-4-yl)methyl]quinolin-8-yl]oxyacetate
SMILESCCOC(=O)COc1cccc2ccc(Cc3cncc4cc(OC)c(OC)cc34)nc12
InChIInChI=1S/C25H24N2O5/c1-4-31-24(28)15-32-21-7-5-6-16-8-9-19(27-25(16)21)10-17-13-26-14-18-11-22(29-2)23(30-3)12-20(17)18/h5-9,11-14H,4,10,15H2,1-3H3
InChIKeyRDBLVTMTIJBORU-UHFFFAOYSA-N
XLogP4.33
TPSA79.77 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.48
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[(6,7-dimethoxyisoquinolin-4-yl)methyl]quinolin-8-yl]oxyacetate?
The IUPAC name of ethyl 2-[2-[(6,7-dimethoxyisoquinolin-4-yl)methyl]quinolin-8-yl]oxyacetate (CID 74539328) is ethyl 2-[2-[(6,7-dimethoxyisoquinolin-4-yl)methyl]quinolin-8-yl]oxyacetate.
What is the SMILES notation for ethyl 2-[2-[(6,7-dimethoxyisoquinolin-4-yl)methyl]quinolin-8-yl]oxyacetate?
The canonical SMILES for ethyl 2-[2-[(6,7-dimethoxyisoquinolin-4-yl)methyl]quinolin-8-yl]oxyacetate is CCOC(=O)COc1cccc2ccc(Cc3cncc4cc(OC)c(OC)cc34)nc12.
What is the InChIKey of ethyl 2-[2-[(6,7-dimethoxyisoquinolin-4-yl)methyl]quinolin-8-yl]oxyacetate?
The InChIKey is RDBLVTMTIJBORU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O5/c1-4-31-24(28)15-32-21-7-5-6-16-8-9-19(27-25(16)21)10-17-13-26-14-18-11-22(29-2)23(30-3)12-20(17)18/h5-9,11-14H,4,10,15H2,1-3H3.
What are the key properties of ethyl 2-[2-[(6,7-dimethoxyisoquinolin-4-yl)methyl]quinolin-8-yl]oxyacetate?
ethyl 2-[2-[(6,7-dimethoxyisoquinolin-4-yl)methyl]quinolin-8-yl]oxyacetate has a molecular weight of 432.48 g/mol, XLogP of 4.33, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[(6,7-dimethoxyisoquinolin-4-yl)methyl]quinolin-8-yl]oxyacetate is sourced from PubChem (CID 74539328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).