3-[(6-methoxyisoquinolin-1-yl)amino]pentanoic acid

C15H18N2O3 — CID 106536432

IUPAC3-[(6-methoxyisoquinolin-1-yl)amino]pentanoic acid
SMILESCCC(CC(=O)O)Nc1nccc2cc(OC)ccc12
InChIInChI=1S/C15H18N2O3/c1-3-11(9-14(18)19)17-15-13-5-4-12(20-2)8-10(13)6-7-16-15/h4-8,11H,3,9H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyHMNYXLRNYZPGCS-UHFFFAOYSA-N
MW274.32 g/mol
LogP2.91
Rot. Bonds6

About 3-[(6-methoxyisoquinolin-1-yl)amino]pentanoic acid

3-[(6-methoxyisoquinolin-1-yl)amino]pentanoic acid (PubChem CID 106536432) has the molecular formula C15H18N2O3 and a molecular weight of 274.32 g/mol. Its IUPAC name is 3-[(6-methoxyisoquinolin-1-yl)amino]pentanoic acid.

Molecular Properties

Compound Name3-[(6-methoxyisoquinolin-1-yl)amino]pentanoic acid
PubChem CID106536432
Molecular FormulaC15H18N2O3
Molecular Weight274.32 g/mol
Exact Mass274.13
IUPAC Name3-[(6-methoxyisoquinolin-1-yl)amino]pentanoic acid
SMILESCCC(CC(=O)O)Nc1nccc2cc(OC)ccc12
InChIInChI=1S/C15H18N2O3/c1-3-11(9-14(18)19)17-15-13-5-4-12(20-2)8-10(13)6-7-16-15/h4-8,11H,3,9H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyHMNYXLRNYZPGCS-UHFFFAOYSA-N
XLogP2.91
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-butan-2-yl-6-methoxyisoquinolin-1-amine
CID 106537166
6-methoxy-N-(2-methylpentan-3-yl)isoquinolin-1-amine
CID 106538043
2-[(7-methoxyisoquinolin-1-yl)amino]butanedioic acid
CID 103756130
N-(1-chloro-4-methylpentan-2-yl)-6-methoxyisoquinolin-1-amine
CID 106542718
N-(2-ethylbutyl)-6-methoxyisoquinolin-1-amine
CID 106539875
6-methoxy-N-(4-methylpentan-2-yl)isoquinolin-1-amine
CID 106537504
2-N-(6-methoxyisoquinolin-1-yl)-1-N,1-N-dimethylpropane-1,2-diamine
CID 106539278
1-[(6-methoxyisoquinolin-1-yl)amino]pentan-3-ol
CID 106539773
N-(4-bromopentan-2-yl)-6-methoxyisoquinolin-1-amine
CID 106543031
N-(4-chloro-3-methylbutan-2-yl)-6-methoxyisoquinolin-1-amine
CID 106543101
N-(4-chlorobutan-2-yl)-6-methoxyisoquinolin-1-amine
CID 106543022
3-[[(6-methoxyisoquinolin-1-yl)amino]methyl]pentan-1-ol
CID 106539125

Frequently Asked Questions

What is the IUPAC name of 3-[(6-methoxyisoquinolin-1-yl)amino]pentanoic acid?
The IUPAC name of 3-[(6-methoxyisoquinolin-1-yl)amino]pentanoic acid (CID 106536432) is 3-[(6-methoxyisoquinolin-1-yl)amino]pentanoic acid.
What is the SMILES notation for 3-[(6-methoxyisoquinolin-1-yl)amino]pentanoic acid?
The canonical SMILES for 3-[(6-methoxyisoquinolin-1-yl)amino]pentanoic acid is CCC(CC(=O)O)Nc1nccc2cc(OC)ccc12.
What is the InChIKey of 3-[(6-methoxyisoquinolin-1-yl)amino]pentanoic acid?
The InChIKey is HMNYXLRNYZPGCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3/c1-3-11(9-14(18)19)17-15-13-5-4-12(20-2)8-10(13)6-7-16-15/h4-8,11H,3,9H2,1-2H3,(H,16,17)(H,18,19).
What are the key properties of 3-[(6-methoxyisoquinolin-1-yl)amino]pentanoic acid?
3-[(6-methoxyisoquinolin-1-yl)amino]pentanoic acid has a molecular weight of 274.32 g/mol, XLogP of 2.91, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-methoxyisoquinolin-1-yl)amino]pentanoic acid is sourced from PubChem (CID 106536432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).