2-[(5-amino-8-chloroisoquinolin-1-yl)amino]propanoic acid

C12H12ClN3O2 — CID 82570720

IUPAC2-[(5-amino-8-chloroisoquinolin-1-yl)amino]propanoic acid
SMILESCC(Nc1nccc2c(N)ccc(Cl)c12)C(=O)O
InChIInChI=1S/C12H12ClN3O2/c1-6(12(17)18)16-11-10-7(4-5-15-11)9(14)3-2-8(10)13/h2-6H,14H2,1H3,(H,15,16)(H,17,18)
InChIKeyUNXMDEORJSPOLN-UHFFFAOYSA-N
MW265.70 g/mol
LogP2.36
Rot. Bonds3

About 2-[(5-amino-8-chloroisoquinolin-1-yl)amino]propanoic acid

2-[(5-amino-8-chloroisoquinolin-1-yl)amino]propanoic acid (PubChem CID 82570720) has the molecular formula C12H12ClN3O2 and a molecular weight of 265.70 g/mol. Its IUPAC name is 2-[(5-amino-8-chloroisoquinolin-1-yl)amino]propanoic acid.

Molecular Properties

Compound Name2-[(5-amino-8-chloroisoquinolin-1-yl)amino]propanoic acid
PubChem CID82570720
Molecular FormulaC12H12ClN3O2
Molecular Weight265.70 g/mol
Exact Mass265.06
IUPAC Name2-[(5-amino-8-chloroisoquinolin-1-yl)amino]propanoic acid
SMILESCC(Nc1nccc2c(N)ccc(Cl)c12)C(=O)O
InChIInChI=1S/C12H12ClN3O2/c1-6(12(17)18)16-11-10-7(4-5-15-11)9(14)3-2-8(10)13/h2-6H,14H2,1H3,(H,15,16)(H,17,18)
InChIKeyUNXMDEORJSPOLN-UHFFFAOYSA-N
XLogP2.36
TPSA88.24 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.70
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[(8-amino-5-fluoroisoquinolin-1-yl)amino]propanoate
CID 82570029
1-(1-carboxyethylamino)isoquinoline-5-carboxylic acid
CID 82571117
2-[(5-chloroquinolin-8-yl)amino]propanoic acid
CID 66172326
2-[(3-ethoxy-4-methoxy-2-pyridinyl)amino]propanoic acid
CID 151164721
(2S)-2-[(3-cyano-4-methyl-2-pyridinyl)amino]propanoic acid
CID 122049397
2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]propanoic acid
CID 136958424
methyl 2-[(3-chloro-2-pyridinyl)amino]propanoate
CID 43515165
1-[(5-amino-8-methylisoquinolin-1-yl)amino]propan-2-ol
CID 82570587
5-amino-8-methyl-N-propan-2-ylisoquinoline-1-carboxamide
CID 82571919
2-[(2-chloro-3-pyridinyl)amino]propanoic acid
CID 66174310
2-[(3-methoxycarbonylpyrazin-2-yl)amino]propanoic acid
CID 54121972
(2S)-2-[[2-(dimethylamino)pyrimidin-4-yl]amino]propanoic acid
CID 122049427

Frequently Asked Questions

What is the IUPAC name of 2-[(5-amino-8-chloroisoquinolin-1-yl)amino]propanoic acid?
The IUPAC name of 2-[(5-amino-8-chloroisoquinolin-1-yl)amino]propanoic acid (CID 82570720) is 2-[(5-amino-8-chloroisoquinolin-1-yl)amino]propanoic acid.
What is the SMILES notation for 2-[(5-amino-8-chloroisoquinolin-1-yl)amino]propanoic acid?
The canonical SMILES for 2-[(5-amino-8-chloroisoquinolin-1-yl)amino]propanoic acid is CC(Nc1nccc2c(N)ccc(Cl)c12)C(=O)O.
What is the InChIKey of 2-[(5-amino-8-chloroisoquinolin-1-yl)amino]propanoic acid?
The InChIKey is UNXMDEORJSPOLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3O2/c1-6(12(17)18)16-11-10-7(4-5-15-11)9(14)3-2-8(10)13/h2-6H,14H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 2-[(5-amino-8-chloroisoquinolin-1-yl)amino]propanoic acid?
2-[(5-amino-8-chloroisoquinolin-1-yl)amino]propanoic acid has a molecular weight of 265.70 g/mol, XLogP of 2.36, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-amino-8-chloroisoquinolin-1-yl)amino]propanoic acid is sourced from PubChem (CID 82570720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).