2-(6-methoxyisoquinolin-1-yl)-2-(methylamino)acetic acid

C13H14N2O3 — CID 116995460

IUPAC2-(6-methoxyisoquinolin-1-yl)-2-(methylamino)acetic acid
SMILESCNC(C(=O)O)c1nccc2cc(OC)ccc12
InChIInChI=1S/C13H14N2O3/c1-14-12(13(16)17)11-10-4-3-9(18-2)7-8(10)5-6-15-11/h3-7,12,14H,1-2H3,(H,16,17)
InChIKeyBHEIIMYRPALDFO-UHFFFAOYSA-N
MW246.27 g/mol
LogP1.59
Rot. Bonds4

About 2-(6-methoxyisoquinolin-1-yl)-2-(methylamino)acetic acid

2-(6-methoxyisoquinolin-1-yl)-2-(methylamino)acetic acid (PubChem CID 116995460) has the molecular formula C13H14N2O3 and a molecular weight of 246.27 g/mol. Its IUPAC name is 2-(6-methoxyisoquinolin-1-yl)-2-(methylamino)acetic acid.

Molecular Properties

Compound Name2-(6-methoxyisoquinolin-1-yl)-2-(methylamino)acetic acid
PubChem CID116995460
Molecular FormulaC13H14N2O3
Molecular Weight246.27 g/mol
Exact Mass246.10
IUPAC Name2-(6-methoxyisoquinolin-1-yl)-2-(methylamino)acetic acid
SMILESCNC(C(=O)O)c1nccc2cc(OC)ccc12
InChIInChI=1S/C13H14N2O3/c1-14-12(13(16)17)11-10-4-3-9(18-2)7-8(10)5-6-15-11/h3-7,12,14H,1-2H3,(H,16,17)
InChIKeyBHEIIMYRPALDFO-UHFFFAOYSA-N
XLogP1.59
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(S)-(6-methoxyisoquinolin-1-yl)-(4-methoxyphenyl)methanol
CID 125482431
3-(6-methoxyisoquinolin-1-yl)-2-methylpropanoic acid
CID 116995409
(6-methoxyisoquinolin-1-yl) hydrogen carbonate
CID 70843477
2-[(6-methoxyisoquinoline-1-carbonyl)amino]acetic acid
CID 82571597
3-[(6-methoxyisoquinolin-1-yl)-methylamino]-2-methylpropanoic acid
CID 106536063
3-(6-methoxyisoquinolin-1-yl)butan-1-amine
CID 116995375
3-[(6-methoxyisoquinolin-1-yl)amino]pentanoic acid
CID 106536432
(2R)-2-(2-bromo-5-methoxyphenyl)-2-(methylamino)acetic acid
CID 124681138
(2S)-2-(2-bromo-5-methoxyphenyl)-2-(methylamino)acetic acid
CID 124681142
3-[(6-methoxyisoquinolin-1-yl)amino]-N,2,2-trimethylpropanamide
CID 106278262
1-chloro-6-methoxyisoquinoline;ethane
CID 91465219
1-(6-methoxynaphthalen-2-yl)-1-(methylamino)propan-2-one
CID 116955950

Frequently Asked Questions

What is the IUPAC name of 2-(6-methoxyisoquinolin-1-yl)-2-(methylamino)acetic acid?
The IUPAC name of 2-(6-methoxyisoquinolin-1-yl)-2-(methylamino)acetic acid (CID 116995460) is 2-(6-methoxyisoquinolin-1-yl)-2-(methylamino)acetic acid.
What is the SMILES notation for 2-(6-methoxyisoquinolin-1-yl)-2-(methylamino)acetic acid?
The canonical SMILES for 2-(6-methoxyisoquinolin-1-yl)-2-(methylamino)acetic acid is CNC(C(=O)O)c1nccc2cc(OC)ccc12.
What is the InChIKey of 2-(6-methoxyisoquinolin-1-yl)-2-(methylamino)acetic acid?
The InChIKey is BHEIIMYRPALDFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3/c1-14-12(13(16)17)11-10-4-3-9(18-2)7-8(10)5-6-15-11/h3-7,12,14H,1-2H3,(H,16,17).
What are the key properties of 2-(6-methoxyisoquinolin-1-yl)-2-(methylamino)acetic acid?
2-(6-methoxyisoquinolin-1-yl)-2-(methylamino)acetic acid has a molecular weight of 246.27 g/mol, XLogP of 1.59, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-methoxyisoquinolin-1-yl)-2-(methylamino)acetic acid is sourced from PubChem (CID 116995460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).