4-[(8-methoxyisoquinolin-1-yl)amino]butanoic acid

C14H16N2O3 — CID 82571358

IUPAC4-[(8-methoxyisoquinolin-1-yl)amino]butanoic acid
SMILESCOc1cccc2ccnc(NCCCC(=O)O)c12
InChIInChI=1S/C14H16N2O3/c1-19-11-5-2-4-10-7-9-16-14(13(10)11)15-8-3-6-12(17)18/h2,4-5,7,9H,3,6,8H2,1H3,(H,15,16)(H,17,18)
InChIKeyMNXIWBLEEXWSQH-UHFFFAOYSA-N
MW260.29 g/mol
LogP2.52
Rot. Bonds6

About 4-[(8-methoxyisoquinolin-1-yl)amino]butanoic acid

4-[(8-methoxyisoquinolin-1-yl)amino]butanoic acid (PubChem CID 82571358) has the molecular formula C14H16N2O3 and a molecular weight of 260.29 g/mol. Its IUPAC name is 4-[(8-methoxyisoquinolin-1-yl)amino]butanoic acid.

Molecular Properties

Compound Name4-[(8-methoxyisoquinolin-1-yl)amino]butanoic acid
PubChem CID82571358
Molecular FormulaC14H16N2O3
Molecular Weight260.29 g/mol
Exact Mass260.12
IUPAC Name4-[(8-methoxyisoquinolin-1-yl)amino]butanoic acid
SMILESCOc1cccc2ccnc(NCCCC(=O)O)c12
InChIInChI=1S/C14H16N2O3/c1-19-11-5-2-4-10-7-9-16-14(13(10)11)15-8-3-6-12(17)18/h2,4-5,7,9H,3,6,8H2,1H3,(H,15,16)(H,17,18)
InChIKeyMNXIWBLEEXWSQH-UHFFFAOYSA-N
XLogP2.52
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[(5-methoxyisoquinolin-1-yl)amino]pentanamide
CID 106238801
1-N-(3-methoxypropyl)isoquinoline-1,8-diamine
CID 82569893
1-(2-hydroxyethylamino)isoquinoline-8-carboxylic acid
CID 82571278
4-[(3-ethoxycarbonyl-2-pyridinyl)amino]butanoic acid
CID 24708096
2-[(3-methoxy-2-pyridinyl)amino]acetic acid
CID 83828470
4-[(5-methoxyisoquinolin-1-yl)-methylamino]butanoic acid
CID 106535941
6-[[6-(2-fluoro-6-methoxyphenyl)-5-(4-methoxyphenyl)furo[2,3-d]pyrimidin-4-yl]amino]hexanoic acid
CID 58016898
3-[(3-cyano-8-methoxyquinolin-2-yl)amino]propanoic acid
CID 82233585
N-(3-chloropropyl)-5-methoxyisoquinolin-1-amine
CID 106542642
6-[[6-(2-methoxyphenyl)-5-(4-methoxyphenyl)furo[2,3-d]pyrimidin-4-yl]amino]hexanoic acid
CID 58016838
N-cyclopropyl-3-[(5-methoxyisoquinolin-1-yl)amino]propanamide
CID 106539065
4-[(7-methoxy-1-benzofuran-2-yl)methylamino]butanoic acid
CID 60782962

Frequently Asked Questions

What is the IUPAC name of 4-[(8-methoxyisoquinolin-1-yl)amino]butanoic acid?
The IUPAC name of 4-[(8-methoxyisoquinolin-1-yl)amino]butanoic acid (CID 82571358) is 4-[(8-methoxyisoquinolin-1-yl)amino]butanoic acid.
What is the SMILES notation for 4-[(8-methoxyisoquinolin-1-yl)amino]butanoic acid?
The canonical SMILES for 4-[(8-methoxyisoquinolin-1-yl)amino]butanoic acid is COc1cccc2ccnc(NCCCC(=O)O)c12.
What is the InChIKey of 4-[(8-methoxyisoquinolin-1-yl)amino]butanoic acid?
The InChIKey is MNXIWBLEEXWSQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3/c1-19-11-5-2-4-10-7-9-16-14(13(10)11)15-8-3-6-12(17)18/h2,4-5,7,9H,3,6,8H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 4-[(8-methoxyisoquinolin-1-yl)amino]butanoic acid?
4-[(8-methoxyisoquinolin-1-yl)amino]butanoic acid has a molecular weight of 260.29 g/mol, XLogP of 2.52, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(8-methoxyisoquinolin-1-yl)amino]butanoic acid is sourced from PubChem (CID 82571358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).