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

C25H18N2O4 — CID 70689823

IUPAC2-[1-(4-benzamidobenzoyl)isoquinolin-4-yl]acetic acid
SMILESO=C(O)Cc1cnc(C(=O)c2ccc(NC(=O)c3ccccc3)cc2)c2ccccc12
InChIInChI=1S/C25H18N2O4/c28-22(29)14-18-15-26-23(21-9-5-4-8-20(18)21)24(30)16-10-12-19(13-11-16)27-25(31)17-6-2-1-3-7-17/h1-13,15H,14H2,(H,27,31)(H,28,29)
InChIKeyNDBJTRRXZVVGMK-UHFFFAOYSA-N
MW410.43 g/mol
LogP4.35
Rot. Bonds6

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

2-[1-(4-benzamidobenzoyl)isoquinolin-4-yl]acetic acid (PubChem CID 70689823) has the molecular formula C25H18N2O4 and a molecular weight of 410.43 g/mol. Its IUPAC name is 2-[1-(4-benzamidobenzoyl)isoquinolin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(4-benzamidobenzoyl)isoquinolin-4-yl]acetic acid
PubChem CID70689823
Molecular FormulaC25H18N2O4
Molecular Weight410.43 g/mol
Exact Mass410.13
IUPAC Name2-[1-(4-benzamidobenzoyl)isoquinolin-4-yl]acetic acid
SMILESO=C(O)Cc1cnc(C(=O)c2ccc(NC(=O)c3ccccc3)cc2)c2ccccc12
InChIInChI=1S/C25H18N2O4/c28-22(29)14-18-15-26-23(21-9-5-4-8-20(18)21)24(30)16-10-12-19(13-11-16)27-25(31)17-6-2-1-3-7-17/h1-13,15H,14H2,(H,27,31)(H,28,29)
InChIKeyNDBJTRRXZVVGMK-UHFFFAOYSA-N
XLogP4.35
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.43
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-benzamidobenzoyl)isoquinolin-4-yl]acetic acid?
The IUPAC name of 2-[1-(4-benzamidobenzoyl)isoquinolin-4-yl]acetic acid (CID 70689823) is 2-[1-(4-benzamidobenzoyl)isoquinolin-4-yl]acetic acid.
What is the SMILES notation for 2-[1-(4-benzamidobenzoyl)isoquinolin-4-yl]acetic acid?
The canonical SMILES for 2-[1-(4-benzamidobenzoyl)isoquinolin-4-yl]acetic acid is O=C(O)Cc1cnc(C(=O)c2ccc(NC(=O)c3ccccc3)cc2)c2ccccc12.
What is the InChIKey of 2-[1-(4-benzamidobenzoyl)isoquinolin-4-yl]acetic acid?
The InChIKey is NDBJTRRXZVVGMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18N2O4/c28-22(29)14-18-15-26-23(21-9-5-4-8-20(18)21)24(30)16-10-12-19(13-11-16)27-25(31)17-6-2-1-3-7-17/h1-13,15H,14H2,(H,27,31)(H,28,29).
What are the key properties of 2-[1-(4-benzamidobenzoyl)isoquinolin-4-yl]acetic acid?
2-[1-(4-benzamidobenzoyl)isoquinolin-4-yl]acetic acid has a molecular weight of 410.43 g/mol, XLogP of 4.35, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-benzamidobenzoyl)isoquinolin-4-yl]acetic acid is sourced from PubChem (CID 70689823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).