2-methyl-3-[methyl-(6-nitroisoquinolin-1-yl)amino]propanoic acid

C14H15N3O4 — CID 122064635

IUPAC2-methyl-3-[methyl-(6-nitroisoquinolin-1-yl)amino]propanoic acid
SMILESCC(CN(C)c1nccc2cc([N+](=O)[O-])ccc12)C(=O)O
InChIInChI=1S/C14H15N3O4/c1-9(14(18)19)8-16(2)13-12-4-3-11(17(20)21)7-10(12)5-6-15-13/h3-7,9H,8H2,1-2H3,(H,18,19)
InChIKeyOSAAMBFSGUCTKJ-UHFFFAOYSA-N
MW289.29 g/mol
LogP2.30
Rot. Bonds5

About 2-methyl-3-[methyl-(6-nitroisoquinolin-1-yl)amino]propanoic acid

2-methyl-3-[methyl-(6-nitroisoquinolin-1-yl)amino]propanoic acid (PubChem CID 122064635) has the molecular formula C14H15N3O4 and a molecular weight of 289.29 g/mol. Its IUPAC name is 2-methyl-3-[methyl-(6-nitroisoquinolin-1-yl)amino]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-[methyl-(6-nitroisoquinolin-1-yl)amino]propanoic acid
PubChem CID122064635
Molecular FormulaC14H15N3O4
Molecular Weight289.29 g/mol
Exact Mass289.11
IUPAC Name2-methyl-3-[methyl-(6-nitroisoquinolin-1-yl)amino]propanoic acid
SMILESCC(CN(C)c1nccc2cc([N+](=O)[O-])ccc12)C(=O)O
InChIInChI=1S/C14H15N3O4/c1-9(14(18)19)8-16(2)13-12-4-3-11(17(20)21)7-10(12)5-6-15-13/h3-7,9H,8H2,1-2H3,(H,18,19)
InChIKeyOSAAMBFSGUCTKJ-UHFFFAOYSA-N
XLogP2.30
TPSA96.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.29
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-methyl-3-[methyl-(6-nitroisoquinolin-1-yl)amino]propanoic 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

3-[(6-methoxyisoquinolin-1-yl)-methylamino]-2-methylpropanoic acid
CID 106536063
2-methyl-3-[methyl-(5-nitroisoquinolin-1-yl)amino]propanoic acid
CID 122064647
3-(2-acetyl-N-methyl-5-nitroanilino)-2-methylpropanoic acid
CID 122064668
3-[(4-ethoxycarbonyl-3-nitro-2-pyridinyl)-methylamino]-2-methylpropanoic acid
CID 122064999
2-methyl-3-[methyl-(5-methyl-3-nitro-2-pyridinyl)amino]propanoic acid
CID 66280015
2-[(6-nitroisoquinolin-1-yl)amino]acetic acid
CID 82571164
2-methyl-3-[methyl-(1-methyl-4-nitropyrazol-3-yl)amino]propanoic acid
CID 103079285
3-(3-fluoro-N-methyl-5-nitroanilino)-2-methylpropanoic acid
CID 55007391
3-[(2-iodo-4-nitrobenzoyl)-methylamino]-2-methylpropanoic acid
CID 119227998
2-methyl-3-[methyl-(3-nitro-4-pyridinyl)amino]propanoic acid
CID 55007246
methyl 3-[(7-hydroxyisoquinolin-1-yl)-methylamino]-2-methylpropanoate
CID 106541967
3-[(2-ethoxy-5-nitrophenyl)carbamoyl-methylamino]-2-methylpropanoic acid
CID 122092535

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[methyl-(6-nitroisoquinolin-1-yl)amino]propanoic acid?
The IUPAC name of 2-methyl-3-[methyl-(6-nitroisoquinolin-1-yl)amino]propanoic acid (CID 122064635) is 2-methyl-3-[methyl-(6-nitroisoquinolin-1-yl)amino]propanoic acid.
What is the SMILES notation for 2-methyl-3-[methyl-(6-nitroisoquinolin-1-yl)amino]propanoic acid?
The canonical SMILES for 2-methyl-3-[methyl-(6-nitroisoquinolin-1-yl)amino]propanoic acid is CC(CN(C)c1nccc2cc([N+](=O)[O-])ccc12)C(=O)O.
What is the InChIKey of 2-methyl-3-[methyl-(6-nitroisoquinolin-1-yl)amino]propanoic acid?
The InChIKey is OSAAMBFSGUCTKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O4/c1-9(14(18)19)8-16(2)13-12-4-3-11(17(20)21)7-10(12)5-6-15-13/h3-7,9H,8H2,1-2H3,(H,18,19).
What are the key properties of 2-methyl-3-[methyl-(6-nitroisoquinolin-1-yl)amino]propanoic acid?
2-methyl-3-[methyl-(6-nitroisoquinolin-1-yl)amino]propanoic acid has a molecular weight of 289.29 g/mol, XLogP of 2.30, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[methyl-(6-nitroisoquinolin-1-yl)amino]propanoic acid is sourced from PubChem (CID 122064635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).