4-[2-(3-amino-6-methylisoquinolin-4-yl)ethynyl]benzoic acid

C19H14N2O2 — CID 129256827

IUPAC4-[2-(3-amino-6-methylisoquinolin-4-yl)ethynyl]benzoic acid
SMILESCc1ccc2cnc(N)c(C#Cc3ccc(C(=O)O)cc3)c2c1
InChIInChI=1S/C19H14N2O2/c1-12-2-6-15-11-21-18(20)16(17(15)10-12)9-5-13-3-7-14(8-4-13)19(22)23/h2-4,6-8,10-11H,1H3,(H2,20,21)(H,22,23)
InChIKeyBGKITZLEGLERPH-UHFFFAOYSA-N
MW302.33 g/mol
LogP3.22
Rot. Bonds1

About 4-[2-(3-amino-6-methylisoquinolin-4-yl)ethynyl]benzoic acid

4-[2-(3-amino-6-methylisoquinolin-4-yl)ethynyl]benzoic acid (PubChem CID 129256827) has the molecular formula C19H14N2O2 and a molecular weight of 302.33 g/mol. Its IUPAC name is 4-[2-(3-amino-6-methylisoquinolin-4-yl)ethynyl]benzoic acid.

Molecular Properties

Compound Name4-[2-(3-amino-6-methylisoquinolin-4-yl)ethynyl]benzoic acid
PubChem CID129256827
Molecular FormulaC19H14N2O2
Molecular Weight302.33 g/mol
Exact Mass302.11
IUPAC Name4-[2-(3-amino-6-methylisoquinolin-4-yl)ethynyl]benzoic acid
SMILESCc1ccc2cnc(N)c(C#Cc3ccc(C(=O)O)cc3)c2c1
InChIInChI=1S/C19H14N2O2/c1-12-2-6-15-11-21-18(20)16(17(15)10-12)9-5-13-3-7-14(8-4-13)19(22)23/h2-4,6-8,10-11H,1H3,(H2,20,21)(H,22,23)
InChIKeyBGKITZLEGLERPH-UHFFFAOYSA-N
XLogP3.22
TPSA76.21 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

[4-[2-(3-amino-6-methylisoquinolin-4-yl)ethynyl]phenyl]-(4-aminopiperidin-1-yl)methanone
CID 142291167
1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]pentan-1-one
CID 159955526
4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N'-hydroxybenzenecarboximidamide;methanethiol
CID 161267017
1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-5-(dimethylamino)pentan-1-one
CID 158366302
[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone
CID 134264280
4-[2-(3-aminoisoquinolin-4-yl)ethynyl]-N'-hydroxybenzenecarboximidamide
CID 118687647
4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[5-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]-2-methylphenyl]benzamide
CID 134276790
tert-butyl 4-[3-[[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]benzoyl]amino]propyl]piperazine-1-carboxylate
CID 134276863
4-[2-(3-amino-6-methoxyisoquinolin-4-yl)ethynyl]-N-[3-(diethylamino)-2-hydroxypropyl]benzamide
CID 134276810
4-[2-(3-amino-6-hex-1-ynylisoquinolin-4-yl)ethynyl]-N-(3-piperidin-1-ylpropyl)benzamide
CID 138724568
N-[3-[[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]benzoyl]amino]-2-hydroxypropyl]sulfamoyl fluoride
CID 138724695
4-[2-(2-methyl-4-pyridinyl)ethynyl]benzoic acid
CID 162688796

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-amino-6-methylisoquinolin-4-yl)ethynyl]benzoic acid?
The IUPAC name of 4-[2-(3-amino-6-methylisoquinolin-4-yl)ethynyl]benzoic acid (CID 129256827) is 4-[2-(3-amino-6-methylisoquinolin-4-yl)ethynyl]benzoic acid.
What is the SMILES notation for 4-[2-(3-amino-6-methylisoquinolin-4-yl)ethynyl]benzoic acid?
The canonical SMILES for 4-[2-(3-amino-6-methylisoquinolin-4-yl)ethynyl]benzoic acid is Cc1ccc2cnc(N)c(C#Cc3ccc(C(=O)O)cc3)c2c1.
What is the InChIKey of 4-[2-(3-amino-6-methylisoquinolin-4-yl)ethynyl]benzoic acid?
The InChIKey is BGKITZLEGLERPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N2O2/c1-12-2-6-15-11-21-18(20)16(17(15)10-12)9-5-13-3-7-14(8-4-13)19(22)23/h2-4,6-8,10-11H,1H3,(H2,20,21)(H,22,23).
What are the key properties of 4-[2-(3-amino-6-methylisoquinolin-4-yl)ethynyl]benzoic acid?
4-[2-(3-amino-6-methylisoquinolin-4-yl)ethynyl]benzoic acid has a molecular weight of 302.33 g/mol, XLogP of 3.22, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-amino-6-methylisoquinolin-4-yl)ethynyl]benzoic acid is sourced from PubChem (CID 129256827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).