4-[(5-amino-7-methylisoquinolin-1-yl)amino]butanoic acid

C14H17N3O2 — CID 82570362

IUPAC4-[(5-amino-7-methylisoquinolin-1-yl)amino]butanoic acid
SMILESCc1cc(N)c2ccnc(NCCCC(=O)O)c2c1
InChIInChI=1S/C14H17N3O2/c1-9-7-11-10(12(15)8-9)4-6-17-14(11)16-5-2-3-13(18)19/h4,6-8H,2-3,5,15H2,1H3,(H,16,17)(H,18,19)
InChIKeyVKNSKUMYZIVLGT-UHFFFAOYSA-N
MW259.31 g/mol
LogP2.40
Rot. Bonds5

About 4-[(5-amino-7-methylisoquinolin-1-yl)amino]butanoic acid

4-[(5-amino-7-methylisoquinolin-1-yl)amino]butanoic acid (PubChem CID 82570362) has the molecular formula C14H17N3O2 and a molecular weight of 259.31 g/mol. Its IUPAC name is 4-[(5-amino-7-methylisoquinolin-1-yl)amino]butanoic acid.

Molecular Properties

Compound Name4-[(5-amino-7-methylisoquinolin-1-yl)amino]butanoic acid
PubChem CID82570362
Molecular FormulaC14H17N3O2
Molecular Weight259.31 g/mol
Exact Mass259.13
IUPAC Name4-[(5-amino-7-methylisoquinolin-1-yl)amino]butanoic acid
SMILESCc1cc(N)c2ccnc(NCCCC(=O)O)c2c1
InChIInChI=1S/C14H17N3O2/c1-9-7-11-10(12(15)8-9)4-6-17-14(11)16-5-2-3-13(18)19/h4,6-8H,2-3,5,15H2,1H3,(H,16,17)(H,18,19)
InChIKeyVKNSKUMYZIVLGT-UHFFFAOYSA-N
XLogP2.40
TPSA88.24 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 52.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[(5-amino-7-methylisoquinolin-1-yl)amino]butanoic 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

1-N-(3-aminopropyl)-7-methylisoquinoline-1,5-diamine
CID 82570383
2-[(5-amino-7-methylisoquinolin-1-yl)amino]ethanol
CID 82570326
N-[2-[(5-amino-7-fluoroisoquinolin-1-yl)amino]ethyl]acetamide
CID 82570423
2-[(5-amino-7-methylisoquinolin-1-yl)amino]butan-1-ol
CID 82570347
4-[(3-ethoxycarbonyl-2-pyridinyl)amino]butanoic acid
CID 24708096
6-[(4-methyl-2-pyridinyl)amino]hexanoic acid
CID 18518012
4-[(5-amino-6-methyl-2-pyridinyl)amino]butanoic acid
CID 82060932
methyl 2-[(5-amino-7-chloroisoquinolin-1-yl)amino]acetate
CID 82570466
5-amino-N-cyclopropyl-7-methylisoquinoline-1-carboxamide
CID 82571829
ethyl 4-(furo[3,2-c]pyridin-4-ylamino)butanoate
CID 106534889
4-[(8-methoxyisoquinolin-1-yl)amino]butanoic acid
CID 82571358
4-[(6-amino-3-pyridinyl)amino]butanoic acid
CID 117044632

Frequently Asked Questions

What is the IUPAC name of 4-[(5-amino-7-methylisoquinolin-1-yl)amino]butanoic acid?
The IUPAC name of 4-[(5-amino-7-methylisoquinolin-1-yl)amino]butanoic acid (CID 82570362) is 4-[(5-amino-7-methylisoquinolin-1-yl)amino]butanoic acid.
What is the SMILES notation for 4-[(5-amino-7-methylisoquinolin-1-yl)amino]butanoic acid?
The canonical SMILES for 4-[(5-amino-7-methylisoquinolin-1-yl)amino]butanoic acid is Cc1cc(N)c2ccnc(NCCCC(=O)O)c2c1.
What is the InChIKey of 4-[(5-amino-7-methylisoquinolin-1-yl)amino]butanoic acid?
The InChIKey is VKNSKUMYZIVLGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2/c1-9-7-11-10(12(15)8-9)4-6-17-14(11)16-5-2-3-13(18)19/h4,6-8H,2-3,5,15H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 4-[(5-amino-7-methylisoquinolin-1-yl)amino]butanoic acid?
4-[(5-amino-7-methylisoquinolin-1-yl)amino]butanoic acid has a molecular weight of 259.31 g/mol, XLogP of 2.40, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-amino-7-methylisoquinolin-1-yl)amino]butanoic acid is sourced from PubChem (CID 82570362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).