2-ethoxy-5-[(6-ethoxy-3-ethoxycarbonyl-1,5-naphthyridin-4-yl)amino]benzoic acid

C22H23N3O6 — CID 70346540

IUPAC2-ethoxy-5-[(6-ethoxy-3-ethoxycarbonyl-1,5-naphthyridin-4-yl)amino]benzoic acid
SMILESCCOC(=O)c1cnc2ccc(OCC)nc2c1Nc1ccc(OCC)c(C(=O)O)c1
InChIInChI=1S/C22H23N3O6/c1-4-29-17-9-7-13(11-14(17)21(26)27)24-19-15(22(28)31-6-3)12-23-16-8-10-18(30-5-2)25-20(16)19/h7-12H,4-6H2,1-3H3,(H,23,24)(H,26,27)
InChIKeyALQPRNKRRQRTNJ-UHFFFAOYSA-N
MW425.44 g/mol
LogP4.05
Rot. Bonds9

About 2-ethoxy-5-[(6-ethoxy-3-ethoxycarbonyl-1,5-naphthyridin-4-yl)amino]benzoic acid

2-ethoxy-5-[(6-ethoxy-3-ethoxycarbonyl-1,5-naphthyridin-4-yl)amino]benzoic acid (PubChem CID 70346540) has the molecular formula C22H23N3O6 and a molecular weight of 425.44 g/mol. Its IUPAC name is 2-ethoxy-5-[(6-ethoxy-3-ethoxycarbonyl-1,5-naphthyridin-4-yl)amino]benzoic acid.

Molecular Properties

Compound Name2-ethoxy-5-[(6-ethoxy-3-ethoxycarbonyl-1,5-naphthyridin-4-yl)amino]benzoic acid
PubChem CID70346540
Molecular FormulaC22H23N3O6
Molecular Weight425.44 g/mol
Exact Mass425.16
IUPAC Name2-ethoxy-5-[(6-ethoxy-3-ethoxycarbonyl-1,5-naphthyridin-4-yl)amino]benzoic acid
SMILESCCOC(=O)c1cnc2ccc(OCC)nc2c1Nc1ccc(OCC)c(C(=O)O)c1
InChIInChI=1S/C22H23N3O6/c1-4-29-17-9-7-13(11-14(17)21(26)27)24-19-15(22(28)31-6-3)12-23-16-8-10-18(30-5-2)25-20(16)19/h7-12H,4-6H2,1-3H3,(H,23,24)(H,26,27)
InChIKeyALQPRNKRRQRTNJ-UHFFFAOYSA-N
XLogP4.05
TPSA119.87 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.44
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-5-[(6-ethoxy-3-ethoxycarbonyl-1,5-naphthyridin-4-yl)amino]benzoic acid?
The IUPAC name of 2-ethoxy-5-[(6-ethoxy-3-ethoxycarbonyl-1,5-naphthyridin-4-yl)amino]benzoic acid (CID 70346540) is 2-ethoxy-5-[(6-ethoxy-3-ethoxycarbonyl-1,5-naphthyridin-4-yl)amino]benzoic acid.
What is the SMILES notation for 2-ethoxy-5-[(6-ethoxy-3-ethoxycarbonyl-1,5-naphthyridin-4-yl)amino]benzoic acid?
The canonical SMILES for 2-ethoxy-5-[(6-ethoxy-3-ethoxycarbonyl-1,5-naphthyridin-4-yl)amino]benzoic acid is CCOC(=O)c1cnc2ccc(OCC)nc2c1Nc1ccc(OCC)c(C(=O)O)c1.
What is the InChIKey of 2-ethoxy-5-[(6-ethoxy-3-ethoxycarbonyl-1,5-naphthyridin-4-yl)amino]benzoic acid?
The InChIKey is ALQPRNKRRQRTNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O6/c1-4-29-17-9-7-13(11-14(17)21(26)27)24-19-15(22(28)31-6-3)12-23-16-8-10-18(30-5-2)25-20(16)19/h7-12H,4-6H2,1-3H3,(H,23,24)(H,26,27).
What are the key properties of 2-ethoxy-5-[(6-ethoxy-3-ethoxycarbonyl-1,5-naphthyridin-4-yl)amino]benzoic acid?
2-ethoxy-5-[(6-ethoxy-3-ethoxycarbonyl-1,5-naphthyridin-4-yl)amino]benzoic acid has a molecular weight of 425.44 g/mol, XLogP of 4.05, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-5-[(6-ethoxy-3-ethoxycarbonyl-1,5-naphthyridin-4-yl)amino]benzoic acid is sourced from PubChem (CID 70346540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).