ethyl 4-[(8-aminoisoquinolin-5-yl)amino]butanoate

C15H19N3O2 — CID 64575006

IUPACethyl 4-[(8-aminoisoquinolin-5-yl)amino]butanoate
SMILESCCOC(=O)CCCNc1ccc(N)c2cnccc12
InChIInChI=1S/C15H19N3O2/c1-2-20-15(19)4-3-8-18-14-6-5-13(16)12-10-17-9-7-11(12)14/h5-7,9-10,18H,2-4,8,16H2,1H3
InChIKeyOZEZGPYMSQKGQW-UHFFFAOYSA-N
MW273.34 g/mol
LogP2.57
Rot. Bonds6

About ethyl 4-[(8-aminoisoquinolin-5-yl)amino]butanoate

ethyl 4-[(8-aminoisoquinolin-5-yl)amino]butanoate (PubChem CID 64575006) has the molecular formula C15H19N3O2 and a molecular weight of 273.34 g/mol. Its IUPAC name is ethyl 4-[(8-aminoisoquinolin-5-yl)amino]butanoate.

Molecular Properties

Compound Nameethyl 4-[(8-aminoisoquinolin-5-yl)amino]butanoate
PubChem CID64575006
Molecular FormulaC15H19N3O2
Molecular Weight273.34 g/mol
Exact Mass273.15
IUPAC Nameethyl 4-[(8-aminoisoquinolin-5-yl)amino]butanoate
SMILESCCOC(=O)CCCNc1ccc(N)c2cnccc12
InChIInChI=1S/C15H19N3O2/c1-2-20-15(19)4-3-8-18-14-6-5-13(16)12-10-17-9-7-11(12)14/h5-7,9-10,18H,2-4,8,16H2,1H3
InChIKeyOZEZGPYMSQKGQW-UHFFFAOYSA-N
XLogP2.57
TPSA77.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.34
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 4-[(8-aminoisoquinolin-5-yl)amino]butanoate 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

ethyl 4-[(5-aminoisoquinolin-6-yl)amino]butanoate
CID 106948155
5-N-butylisoquinoline-5,8-diamine
CID 43448702
3-[(8-aminoisoquinolin-5-yl)amino]propan-1-ol
CID 43448813
2-[(8-aminoisoquinolin-5-yl)amino]ethyl carbamate
CID 83201721
tert-butyl N-[2-[(8-aminoisoquinolin-5-yl)amino]ethyl]carbamate
CID 104932926
5-N-(3-methylbutyl)isoquinoline-5,8-diamine
CID 43448707
ethyl 4-(2-amino-4-chloroanilino)butanoate
CID 64575580
ethyl 4-(4-amino-2-methylanilino)butanoate
CID 58596159
ethyl 4-[(3-amino-6-methyl-2-pyridinyl)amino]butanoate
CID 81132121
3-[(5-aminoisoquinolin-8-yl)amino]-1-pyrrolidin-1-ylpropan-1-one
CID 103139100
ethyl 4-(2-amino-4-cyanoanilino)butanoate
CID 64577491
ethyl 4-[(5-aminopyrazin-2-yl)amino]butanoate
CID 80653247

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(8-aminoisoquinolin-5-yl)amino]butanoate?
The IUPAC name of ethyl 4-[(8-aminoisoquinolin-5-yl)amino]butanoate (CID 64575006) is ethyl 4-[(8-aminoisoquinolin-5-yl)amino]butanoate.
What is the SMILES notation for ethyl 4-[(8-aminoisoquinolin-5-yl)amino]butanoate?
The canonical SMILES for ethyl 4-[(8-aminoisoquinolin-5-yl)amino]butanoate is CCOC(=O)CCCNc1ccc(N)c2cnccc12.
What is the InChIKey of ethyl 4-[(8-aminoisoquinolin-5-yl)amino]butanoate?
The InChIKey is OZEZGPYMSQKGQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2/c1-2-20-15(19)4-3-8-18-14-6-5-13(16)12-10-17-9-7-11(12)14/h5-7,9-10,18H,2-4,8,16H2,1H3.
What are the key properties of ethyl 4-[(8-aminoisoquinolin-5-yl)amino]butanoate?
ethyl 4-[(8-aminoisoquinolin-5-yl)amino]butanoate has a molecular weight of 273.34 g/mol, XLogP of 2.57, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(8-aminoisoquinolin-5-yl)amino]butanoate is sourced from PubChem (CID 64575006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).