5-(isoquinolin-5-ylmethylamino)-2-methylbenzoic acid

C18H16N2O2 — CID 167808184

IUPAC5-(isoquinolin-5-ylmethylamino)-2-methylbenzoic acid
SMILESCc1ccc(NCc2cccc3cnccc23)cc1C(=O)O
InChIInChI=1S/C18H16N2O2/c1-12-5-6-15(9-17(12)18(21)22)20-11-14-4-2-3-13-10-19-8-7-16(13)14/h2-10,20H,11H2,1H3,(H,21,22)
InChIKeyQMFQVHZONVEEPR-UHFFFAOYSA-N
MW292.34 g/mol
LogP3.85
Rot. Bonds4

About 5-(isoquinolin-5-ylmethylamino)-2-methylbenzoic acid

5-(isoquinolin-5-ylmethylamino)-2-methylbenzoic acid (PubChem CID 167808184) has the molecular formula C18H16N2O2 and a molecular weight of 292.34 g/mol. Its IUPAC name is 5-(isoquinolin-5-ylmethylamino)-2-methylbenzoic acid.

Molecular Properties

Compound Name5-(isoquinolin-5-ylmethylamino)-2-methylbenzoic acid
PubChem CID167808184
Molecular FormulaC18H16N2O2
Molecular Weight292.34 g/mol
Exact Mass292.12
IUPAC Name5-(isoquinolin-5-ylmethylamino)-2-methylbenzoic acid
SMILESCc1ccc(NCc2cccc3cnccc23)cc1C(=O)O
InChIInChI=1S/C18H16N2O2/c1-12-5-6-15(9-17(12)18(21)22)20-11-14-4-2-3-13-10-19-8-7-16(13)14/h2-10,20H,11H2,1H3,(H,21,22)
InChIKeyQMFQVHZONVEEPR-UHFFFAOYSA-N
XLogP3.85
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 5-(isoquinolin-5-ylmethylamino)-2-methylbenzoic acid with MolForge

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

Launch Full Analysis

Related Compounds

4-bromo-N-(isoquinolin-5-ylmethyl)aniline
CID 62824422
3-chloro-4-fluoro-N-(isoquinolin-5-ylmethyl)aniline
CID 62824777
5-N-(isoquinolin-5-ylmethyl)-2-N,2-N-dimethylpyridine-2,5-diamine
CID 62823715
4-chloro-N-(isoquinolin-5-ylmethyl)-2-methylaniline
CID 62823888
2-amino-3-methyl-5-[(4-methyl-3-pyridinyl)methylamino]benzoic acid
CID 114954612
ethyl 2-(isoquinolin-5-ylmethylamino)acetate
CID 62824255
2-methyl-5-[(2-phenylacetyl)amino]benzoic acid
CID 63652253
3-iodo-N-(isoquinolin-4-ylmethyl)-4-methylaniline
CID 115748309
ethyl 4-(isoquinolin-5-ylmethylamino)butanoate
CID 64580463
(2S)-2-(isoquinolin-5-ylmethylamino)-5,5-dimethylhexanoic acid
CID 167496493
2-isoquinolin-5-ylacetamide
CID 68785768
(2R)-2-(isoquinolin-5-ylmethylamino)propan-1-ol
CID 94873246

Frequently Asked Questions

What is the IUPAC name of 5-(isoquinolin-5-ylmethylamino)-2-methylbenzoic acid?
The IUPAC name of 5-(isoquinolin-5-ylmethylamino)-2-methylbenzoic acid (CID 167808184) is 5-(isoquinolin-5-ylmethylamino)-2-methylbenzoic acid.
What is the SMILES notation for 5-(isoquinolin-5-ylmethylamino)-2-methylbenzoic acid?
The canonical SMILES for 5-(isoquinolin-5-ylmethylamino)-2-methylbenzoic acid is Cc1ccc(NCc2cccc3cnccc23)cc1C(=O)O.
What is the InChIKey of 5-(isoquinolin-5-ylmethylamino)-2-methylbenzoic acid?
The InChIKey is QMFQVHZONVEEPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O2/c1-12-5-6-15(9-17(12)18(21)22)20-11-14-4-2-3-13-10-19-8-7-16(13)14/h2-10,20H,11H2,1H3,(H,21,22).
What are the key properties of 5-(isoquinolin-5-ylmethylamino)-2-methylbenzoic acid?
5-(isoquinolin-5-ylmethylamino)-2-methylbenzoic acid has a molecular weight of 292.34 g/mol, XLogP of 3.85, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(isoquinolin-5-ylmethylamino)-2-methylbenzoic acid is sourced from PubChem (CID 167808184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).