6,7-diethoxy-3-(3-ethoxy-4-hydroxyphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid

C23H27NO7 — CID 3236666

IUPAC6,7-diethoxy-3-(3-ethoxy-4-hydroxyphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
SMILESCCOc1cc(C2C(C(=O)O)c3cc(OCC)c(OCC)cc3C(=O)N2C)ccc1O
InChIInChI=1S/C23H27NO7/c1-5-29-17-10-13(8-9-16(17)25)21-20(23(27)28)14-11-18(30-6-2)19(31-7-3)12-15(14)22(26)24(21)4/h8-12,20-21,25H,5-7H2,1-4H3,(H,27,28)
InChIKeyZWZNGKXDUVATCL-UHFFFAOYSA-N
MW429.47 g/mol
LogP3.58
Rot. Bonds8

About 6,7-diethoxy-3-(3-ethoxy-4-hydroxyphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid

6,7-diethoxy-3-(3-ethoxy-4-hydroxyphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid (PubChem CID 3236666) has the molecular formula C23H27NO7 and a molecular weight of 429.47 g/mol. Its IUPAC name is 6,7-diethoxy-3-(3-ethoxy-4-hydroxyphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid.

Molecular Properties

Compound Name6,7-diethoxy-3-(3-ethoxy-4-hydroxyphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
PubChem CID3236666
Molecular FormulaC23H27NO7
Molecular Weight429.47 g/mol
Exact Mass429.18
IUPAC Name6,7-diethoxy-3-(3-ethoxy-4-hydroxyphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
SMILESCCOc1cc(C2C(C(=O)O)c3cc(OCC)c(OCC)cc3C(=O)N2C)ccc1O
InChIInChI=1S/C23H27NO7/c1-5-29-17-10-13(8-9-16(17)25)21-20(23(27)28)14-11-18(30-6-2)19(31-7-3)12-15(14)22(26)24(21)4/h8-12,20-21,25H,5-7H2,1-4H3,(H,27,28)
InChIKeyZWZNGKXDUVATCL-UHFFFAOYSA-N
XLogP3.58
TPSA105.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.47
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6,7-diethoxy-3-(3-ethoxy-4-hydroxyphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid?
The IUPAC name of 6,7-diethoxy-3-(3-ethoxy-4-hydroxyphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid (CID 3236666) is 6,7-diethoxy-3-(3-ethoxy-4-hydroxyphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid.
What is the SMILES notation for 6,7-diethoxy-3-(3-ethoxy-4-hydroxyphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid?
The canonical SMILES for 6,7-diethoxy-3-(3-ethoxy-4-hydroxyphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid is CCOc1cc(C2C(C(=O)O)c3cc(OCC)c(OCC)cc3C(=O)N2C)ccc1O.
What is the InChIKey of 6,7-diethoxy-3-(3-ethoxy-4-hydroxyphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid?
The InChIKey is ZWZNGKXDUVATCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO7/c1-5-29-17-10-13(8-9-16(17)25)21-20(23(27)28)14-11-18(30-6-2)19(31-7-3)12-15(14)22(26)24(21)4/h8-12,20-21,25H,5-7H2,1-4H3,(H,27,28).
What are the key properties of 6,7-diethoxy-3-(3-ethoxy-4-hydroxyphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid?
6,7-diethoxy-3-(3-ethoxy-4-hydroxyphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid has a molecular weight of 429.47 g/mol, XLogP of 3.58, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-diethoxy-3-(3-ethoxy-4-hydroxyphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid is sourced from PubChem (CID 3236666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).