2-(isoquinolin-6-ylmethylamino)-4-methylpentanoic acid

C16H20N2O2 — CID 107038218

IUPAC2-(isoquinolin-6-ylmethylamino)-4-methylpentanoic acid
SMILESCC(C)CC(NCc1ccc2cnccc2c1)C(=O)O
InChIInChI=1S/C16H20N2O2/c1-11(2)7-15(16(19)20)18-9-12-3-4-14-10-17-6-5-13(14)8-12/h3-6,8,10-11,15,18H,7,9H2,1-2H3,(H,19,20)
InChIKeyYIIKTFPHEPTELO-UHFFFAOYSA-N
MW272.35 g/mol
LogP2.82
Rot. Bonds6

About 2-(isoquinolin-6-ylmethylamino)-4-methylpentanoic acid

2-(isoquinolin-6-ylmethylamino)-4-methylpentanoic acid (PubChem CID 107038218) has the molecular formula C16H20N2O2 and a molecular weight of 272.35 g/mol. Its IUPAC name is 2-(isoquinolin-6-ylmethylamino)-4-methylpentanoic acid.

Molecular Properties

Compound Name2-(isoquinolin-6-ylmethylamino)-4-methylpentanoic acid
PubChem CID107038218
Molecular FormulaC16H20N2O2
Molecular Weight272.35 g/mol
Exact Mass272.15
IUPAC Name2-(isoquinolin-6-ylmethylamino)-4-methylpentanoic acid
SMILESCC(C)CC(NCc1ccc2cnccc2c1)C(=O)O
InChIInChI=1S/C16H20N2O2/c1-11(2)7-15(16(19)20)18-9-12-3-4-14-10-17-6-5-13(14)8-12/h3-6,8,10-11,15,18H,7,9H2,1-2H3,(H,19,20)
InChIKeyYIIKTFPHEPTELO-UHFFFAOYSA-N
XLogP2.82
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-4-methyl-2-(naphthalen-2-ylmethylamino)pentanoic acid
CID 102164167
methyl (2S)-2-(isoquinolin-6-ylmethylamino)propanoate
CID 107037943
(2S)-3-isoquinolin-6-yl-2-(methylamino)propanoic acid
CID 172529864
(2S,5R)-2-benzyl-5-(isoquinolin-6-ylmethylamino)hexanoic acid
CID 158703446
(5R)-2-benzyl-5-(isoquinolin-6-ylmethylamino)hexanoic acid;methane
CID 159572075
2-[(3-chloro-4-fluorophenyl)methylamino]-4-methylpentanoic acid
CID 81145122
(2R)-2-[(4-bromo-3-chlorophenyl)methylamino]-4-methylpentanoic acid
CID 122037439
1-N-(isoquinolin-6-ylmethyl)-2-N,2-N,4-trimethylpentane-1,2-diamine
CID 107037727
1-(1H-imidazol-2-yl)-N-(isoquinolin-6-ylmethyl)ethanamine
CID 107038994
3-(isoquinolin-6-ylmethylamino)-N-(2-methylpropyl)propanamide
CID 107038893
(2R)-2-[(3-iodophenyl)methylamino]-4-methylpentanoic acid
CID 122037416
N-(isoquinolin-6-ylmethyl)heptan-2-amine
CID 107037843

Frequently Asked Questions

What is the IUPAC name of 2-(isoquinolin-6-ylmethylamino)-4-methylpentanoic acid?
The IUPAC name of 2-(isoquinolin-6-ylmethylamino)-4-methylpentanoic acid (CID 107038218) is 2-(isoquinolin-6-ylmethylamino)-4-methylpentanoic acid.
What is the SMILES notation for 2-(isoquinolin-6-ylmethylamino)-4-methylpentanoic acid?
The canonical SMILES for 2-(isoquinolin-6-ylmethylamino)-4-methylpentanoic acid is CC(C)CC(NCc1ccc2cnccc2c1)C(=O)O.
What is the InChIKey of 2-(isoquinolin-6-ylmethylamino)-4-methylpentanoic acid?
The InChIKey is YIIKTFPHEPTELO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2/c1-11(2)7-15(16(19)20)18-9-12-3-4-14-10-17-6-5-13(14)8-12/h3-6,8,10-11,15,18H,7,9H2,1-2H3,(H,19,20).
What are the key properties of 2-(isoquinolin-6-ylmethylamino)-4-methylpentanoic acid?
2-(isoquinolin-6-ylmethylamino)-4-methylpentanoic acid has a molecular weight of 272.35 g/mol, XLogP of 2.82, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(isoquinolin-6-ylmethylamino)-4-methylpentanoic acid is sourced from PubChem (CID 107038218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).