2-[2-[4-[(5,7-diethyl-2-oxo-1,6-naphthyridin-1-yl)methyl]anilino]phenyl]acetic acid

C27H27N3O3 — CID 18952400

IUPAC2-[2-[4-[(5,7-diethyl-2-oxo-1,6-naphthyridin-1-yl)methyl]anilino]phenyl]acetic acid
SMILESCCc1cc2c(ccc(=O)n2Cc2ccc(Nc3ccccc3CC(=O)O)cc2)c(CC)n1
InChIInChI=1S/C27H27N3O3/c1-3-20-16-25-22(23(4-2)28-20)13-14-26(31)30(25)17-18-9-11-21(12-10-18)29-24-8-6-5-7-19(24)15-27(32)33/h5-14,16,29H,3-4,15,17H2,1-2H3,(H,32,33)
InChIKeyAJSZLSBMNIXRLY-UHFFFAOYSA-N
MW441.53 g/mol
LogP4.94
Rot. Bonds8

About 2-[2-[4-[(5,7-diethyl-2-oxo-1,6-naphthyridin-1-yl)methyl]anilino]phenyl]acetic acid

2-[2-[4-[(5,7-diethyl-2-oxo-1,6-naphthyridin-1-yl)methyl]anilino]phenyl]acetic acid (PubChem CID 18952400) has the molecular formula C27H27N3O3 and a molecular weight of 441.53 g/mol. Its IUPAC name is 2-[2-[4-[(5,7-diethyl-2-oxo-1,6-naphthyridin-1-yl)methyl]anilino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[4-[(5,7-diethyl-2-oxo-1,6-naphthyridin-1-yl)methyl]anilino]phenyl]acetic acid
PubChem CID18952400
Molecular FormulaC27H27N3O3
Molecular Weight441.53 g/mol
Exact Mass441.21
IUPAC Name2-[2-[4-[(5,7-diethyl-2-oxo-1,6-naphthyridin-1-yl)methyl]anilino]phenyl]acetic acid
SMILESCCc1cc2c(ccc(=O)n2Cc2ccc(Nc3ccccc3CC(=O)O)cc2)c(CC)n1
InChIInChI=1S/C27H27N3O3/c1-3-20-16-25-22(23(4-2)28-20)13-14-26(31)30(25)17-18-9-11-21(12-10-18)29-24-8-6-5-7-19(24)15-27(32)33/h5-14,16,29H,3-4,15,17H2,1-2H3,(H,32,33)
InChIKeyAJSZLSBMNIXRLY-UHFFFAOYSA-N
XLogP4.94
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.53
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[2-[4-[(5,7-diethyl-2-oxo-1,6-naphthyridin-1-yl)methyl]anilino]phenyl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[(5,7-diethyl-2-oxo-1,6-naphthyridin-1-yl)methyl]anilino]phenyl]acetic acid?
The IUPAC name of 2-[2-[4-[(5,7-diethyl-2-oxo-1,6-naphthyridin-1-yl)methyl]anilino]phenyl]acetic acid (CID 18952400) is 2-[2-[4-[(5,7-diethyl-2-oxo-1,6-naphthyridin-1-yl)methyl]anilino]phenyl]acetic acid.
What is the SMILES notation for 2-[2-[4-[(5,7-diethyl-2-oxo-1,6-naphthyridin-1-yl)methyl]anilino]phenyl]acetic acid?
The canonical SMILES for 2-[2-[4-[(5,7-diethyl-2-oxo-1,6-naphthyridin-1-yl)methyl]anilino]phenyl]acetic acid is CCc1cc2c(ccc(=O)n2Cc2ccc(Nc3ccccc3CC(=O)O)cc2)c(CC)n1.
What is the InChIKey of 2-[2-[4-[(5,7-diethyl-2-oxo-1,6-naphthyridin-1-yl)methyl]anilino]phenyl]acetic acid?
The InChIKey is AJSZLSBMNIXRLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O3/c1-3-20-16-25-22(23(4-2)28-20)13-14-26(31)30(25)17-18-9-11-21(12-10-18)29-24-8-6-5-7-19(24)15-27(32)33/h5-14,16,29H,3-4,15,17H2,1-2H3,(H,32,33).
What are the key properties of 2-[2-[4-[(5,7-diethyl-2-oxo-1,6-naphthyridin-1-yl)methyl]anilino]phenyl]acetic acid?
2-[2-[4-[(5,7-diethyl-2-oxo-1,6-naphthyridin-1-yl)methyl]anilino]phenyl]acetic acid has a molecular weight of 441.53 g/mol, XLogP of 4.94, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[(5,7-diethyl-2-oxo-1,6-naphthyridin-1-yl)methyl]anilino]phenyl]acetic acid is sourced from PubChem (CID 18952400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).