2-[1-[2,7-dimethyl-3-(6-methyl-3-pyridinyl)-1-oxoisoquinolin-5-yl]ethylamino]benzoic acid

C26H25N3O3 — CID 174276768

IUPAC2-[1-[2,7-dimethyl-3-(6-methyl-3-pyridinyl)-1-oxoisoquinolin-5-yl]ethylamino]benzoic acid
SMILESCc1cc(C(C)Nc2ccccc2C(=O)O)c2cc(-c3ccc(C)nc3)n(C)c(=O)c2c1
InChIInChI=1S/C26H25N3O3/c1-15-11-20(17(3)28-23-8-6-5-7-19(23)26(31)32)21-13-24(18-10-9-16(2)27-14-18)29(4)25(30)22(21)12-15/h5-14,17,28H,1-4H3,(H,31,32)
InChIKeyLVISZWCLOSQWMI-UHFFFAOYSA-N
MW427.50 g/mol
LogP5.09
Rot. Bonds5

About 2-[1-[2,7-dimethyl-3-(6-methyl-3-pyridinyl)-1-oxoisoquinolin-5-yl]ethylamino]benzoic acid

2-[1-[2,7-dimethyl-3-(6-methyl-3-pyridinyl)-1-oxoisoquinolin-5-yl]ethylamino]benzoic acid (PubChem CID 174276768) has the molecular formula C26H25N3O3 and a molecular weight of 427.50 g/mol. Its IUPAC name is 2-[1-[2,7-dimethyl-3-(6-methyl-3-pyridinyl)-1-oxoisoquinolin-5-yl]ethylamino]benzoic acid.

Molecular Properties

Compound Name2-[1-[2,7-dimethyl-3-(6-methyl-3-pyridinyl)-1-oxoisoquinolin-5-yl]ethylamino]benzoic acid
PubChem CID174276768
Molecular FormulaC26H25N3O3
Molecular Weight427.50 g/mol
Exact Mass427.19
IUPAC Name2-[1-[2,7-dimethyl-3-(6-methyl-3-pyridinyl)-1-oxoisoquinolin-5-yl]ethylamino]benzoic acid
SMILESCc1cc(C(C)Nc2ccccc2C(=O)O)c2cc(-c3ccc(C)nc3)n(C)c(=O)c2c1
InChIInChI=1S/C26H25N3O3/c1-15-11-20(17(3)28-23-8-6-5-7-19(23)26(31)32)21-13-24(18-10-9-16(2)27-14-18)29(4)25(30)22(21)12-15/h5-14,17,28H,1-4H3,(H,31,32)
InChIKeyLVISZWCLOSQWMI-UHFFFAOYSA-N
XLogP5.09
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.50
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[1-[2,7-dimethyl-3-(6-methyl-3-pyridinyl)-1-oxoisoquinolin-5-yl]ethylamino]benzoic acid with MolForge

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Related Compounds

2-[1-(3,6-dimethyl-4-oxo-2-pyridin-4-ylquinazolin-8-yl)ethylamino]benzoic acid
CID 170753820
2-[1-[3-(3-azabicyclo[3.2.1]octan-3-yl)-2,7-dimethyl-1-oxoisoquinolin-5-yl]ethylamino]benzoic acid
CID 174276610
2-[[(1R)-1-[2-[4-(2,6-dimethylpyrimidin-4-yl)phenyl]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]benzoic acid
CID 176864236
methyl 2-[1-(3-chloro-2,7-dimethyl-1-oxoisoquinolin-5-yl)ethylamino]benzoate
CID 174276478
2-[1-[3,6-dimethyl-2-(4-methylpiperidin-1-yl)-4-oxoquinazolin-8-yl]ethylamino]benzoic acid
CID 170753388
2-[1-[2-(4,4-dimethylcyclohexyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]benzoic acid
CID 171102922
methyl 2-[1-[2,7-dimethyl-1-oxo-3-(1-phenyl-2,5-dihydropyrrol-3-yl)isoquinolin-5-yl]ethylamino]benzoate
CID 178069635
2-[[(1S)-1-[2-(1,3-dimethylindazol-5-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]benzoic acid
CID 171520604
2-[[(1S)-1-(3,6-dimethyl-2-morpholin-4-yl-4-oxoquinazolin-8-yl)ethyl]amino]benzoic acid
CID 170753200
2-[1-[2-(4,4-difluoropiperidin-1-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]benzoic acid
CID 169212672
2-[1-[6-methyl-4-oxo-2-(2-propan-2-yloxypyrimidin-5-yl)chromen-8-yl]ethylamino]benzoic acid
CID 166111769
2-[1-(4,7-dimethyl-5-oxo-2-pyrimidin-5-ylpyrazolo[3,4-c]isoquinolin-9-yl)ethylamino]benzoic acid
CID 170307299

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2,7-dimethyl-3-(6-methyl-3-pyridinyl)-1-oxoisoquinolin-5-yl]ethylamino]benzoic acid?
The IUPAC name of 2-[1-[2,7-dimethyl-3-(6-methyl-3-pyridinyl)-1-oxoisoquinolin-5-yl]ethylamino]benzoic acid (CID 174276768) is 2-[1-[2,7-dimethyl-3-(6-methyl-3-pyridinyl)-1-oxoisoquinolin-5-yl]ethylamino]benzoic acid.
What is the SMILES notation for 2-[1-[2,7-dimethyl-3-(6-methyl-3-pyridinyl)-1-oxoisoquinolin-5-yl]ethylamino]benzoic acid?
The canonical SMILES for 2-[1-[2,7-dimethyl-3-(6-methyl-3-pyridinyl)-1-oxoisoquinolin-5-yl]ethylamino]benzoic acid is Cc1cc(C(C)Nc2ccccc2C(=O)O)c2cc(-c3ccc(C)nc3)n(C)c(=O)c2c1.
What is the InChIKey of 2-[1-[2,7-dimethyl-3-(6-methyl-3-pyridinyl)-1-oxoisoquinolin-5-yl]ethylamino]benzoic acid?
The InChIKey is LVISZWCLOSQWMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O3/c1-15-11-20(17(3)28-23-8-6-5-7-19(23)26(31)32)21-13-24(18-10-9-16(2)27-14-18)29(4)25(30)22(21)12-15/h5-14,17,28H,1-4H3,(H,31,32).
What are the key properties of 2-[1-[2,7-dimethyl-3-(6-methyl-3-pyridinyl)-1-oxoisoquinolin-5-yl]ethylamino]benzoic acid?
2-[1-[2,7-dimethyl-3-(6-methyl-3-pyridinyl)-1-oxoisoquinolin-5-yl]ethylamino]benzoic acid has a molecular weight of 427.50 g/mol, XLogP of 5.09, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2,7-dimethyl-3-(6-methyl-3-pyridinyl)-1-oxoisoquinolin-5-yl]ethylamino]benzoic acid is sourced from PubChem (CID 174276768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).