2-[1-(4-acetamidobenzoyl)isoquinolin-4-yl]acetic acid

C20H16N2O4 — CID 70687779

IUPAC2-[1-(4-acetamidobenzoyl)isoquinolin-4-yl]acetic acid
SMILESCC(=O)Nc1ccc(C(=O)c2ncc(CC(=O)O)c3ccccc23)cc1
InChIInChI=1S/C20H16N2O4/c1-12(23)22-15-8-6-13(7-9-15)20(26)19-17-5-3-2-4-16(17)14(11-21-19)10-18(24)25/h2-9,11H,10H2,1H3,(H,22,23)(H,24,25)
InChIKeyWCASLWFECCFROM-UHFFFAOYSA-N
MW348.36 g/mol
LogP3.05
Rot. Bonds5

About 2-[1-(4-acetamidobenzoyl)isoquinolin-4-yl]acetic acid

2-[1-(4-acetamidobenzoyl)isoquinolin-4-yl]acetic acid (PubChem CID 70687779) has the molecular formula C20H16N2O4 and a molecular weight of 348.36 g/mol. Its IUPAC name is 2-[1-(4-acetamidobenzoyl)isoquinolin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(4-acetamidobenzoyl)isoquinolin-4-yl]acetic acid
PubChem CID70687779
Molecular FormulaC20H16N2O4
Molecular Weight348.36 g/mol
Exact Mass348.11
IUPAC Name2-[1-(4-acetamidobenzoyl)isoquinolin-4-yl]acetic acid
SMILESCC(=O)Nc1ccc(C(=O)c2ncc(CC(=O)O)c3ccccc23)cc1
InChIInChI=1S/C20H16N2O4/c1-12(23)22-15-8-6-13(7-9-15)20(26)19-17-5-3-2-4-16(17)14(11-21-19)10-18(24)25/h2-9,11H,10H2,1H3,(H,22,23)(H,24,25)
InChIKeyWCASLWFECCFROM-UHFFFAOYSA-N
XLogP3.05
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.36
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-acetamidobenzoyl)isoquinolin-4-yl]acetic acid?
The IUPAC name of 2-[1-(4-acetamidobenzoyl)isoquinolin-4-yl]acetic acid (CID 70687779) is 2-[1-(4-acetamidobenzoyl)isoquinolin-4-yl]acetic acid.
What is the SMILES notation for 2-[1-(4-acetamidobenzoyl)isoquinolin-4-yl]acetic acid?
The canonical SMILES for 2-[1-(4-acetamidobenzoyl)isoquinolin-4-yl]acetic acid is CC(=O)Nc1ccc(C(=O)c2ncc(CC(=O)O)c3ccccc23)cc1.
What is the InChIKey of 2-[1-(4-acetamidobenzoyl)isoquinolin-4-yl]acetic acid?
The InChIKey is WCASLWFECCFROM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O4/c1-12(23)22-15-8-6-13(7-9-15)20(26)19-17-5-3-2-4-16(17)14(11-21-19)10-18(24)25/h2-9,11H,10H2,1H3,(H,22,23)(H,24,25).
What are the key properties of 2-[1-(4-acetamidobenzoyl)isoquinolin-4-yl]acetic acid?
2-[1-(4-acetamidobenzoyl)isoquinolin-4-yl]acetic acid has a molecular weight of 348.36 g/mol, XLogP of 3.05, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-acetamidobenzoyl)isoquinolin-4-yl]acetic acid is sourced from PubChem (CID 70687779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).