methyl 7-(pyridin-2-ylmethoxy)-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate

C26H24N2O6 — CID 118715289

IUPACmethyl 7-(pyridin-2-ylmethoxy)-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate
SMILESCOC(=O)c1ncc2cc(OCc3ccccn3)ccc2c1-c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C26H24N2O6/c1-30-21-12-16(13-22(31-2)25(21)32-3)23-20-9-8-19(34-15-18-7-5-6-10-27-18)11-17(20)14-28-24(23)26(29)33-4/h5-14H,15H2,1-4H3
InChIKeySGWJKIHAJOXGJQ-UHFFFAOYSA-N
MW460.49 g/mol
LogP4.69
Rot. Bonds8

About methyl 7-(pyridin-2-ylmethoxy)-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate

methyl 7-(pyridin-2-ylmethoxy)-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate (PubChem CID 118715289) has the molecular formula C26H24N2O6 and a molecular weight of 460.49 g/mol. Its IUPAC name is methyl 7-(pyridin-2-ylmethoxy)-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 7-(pyridin-2-ylmethoxy)-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate
PubChem CID118715289
Molecular FormulaC26H24N2O6
Molecular Weight460.49 g/mol
Exact Mass460.16
IUPAC Namemethyl 7-(pyridin-2-ylmethoxy)-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate
SMILESCOC(=O)c1ncc2cc(OCc3ccccn3)ccc2c1-c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C26H24N2O6/c1-30-21-12-16(13-22(31-2)25(21)32-3)23-20-9-8-19(34-15-18-7-5-6-10-27-18)11-17(20)14-28-24(23)26(29)33-4/h5-14H,15H2,1-4H3
InChIKeySGWJKIHAJOXGJQ-UHFFFAOYSA-N
XLogP4.69
TPSA89.00 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.49
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 7-(pyridin-2-ylmethoxy)-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate?
The IUPAC name of methyl 7-(pyridin-2-ylmethoxy)-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate (CID 118715289) is methyl 7-(pyridin-2-ylmethoxy)-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate.
What is the SMILES notation for methyl 7-(pyridin-2-ylmethoxy)-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate?
The canonical SMILES for methyl 7-(pyridin-2-ylmethoxy)-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate is COC(=O)c1ncc2cc(OCc3ccccn3)ccc2c1-c1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of methyl 7-(pyridin-2-ylmethoxy)-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate?
The InChIKey is SGWJKIHAJOXGJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O6/c1-30-21-12-16(13-22(31-2)25(21)32-3)23-20-9-8-19(34-15-18-7-5-6-10-27-18)11-17(20)14-28-24(23)26(29)33-4/h5-14H,15H2,1-4H3.
What are the key properties of methyl 7-(pyridin-2-ylmethoxy)-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate?
methyl 7-(pyridin-2-ylmethoxy)-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate has a molecular weight of 460.49 g/mol, XLogP of 4.69, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-(pyridin-2-ylmethoxy)-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate is sourced from PubChem (CID 118715289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).