1-[methyl(2-propan-2-yloxyethyl)amino]isoquinoline-4-carboxylic acid

C16H20N2O3 — CID 106767321

IUPAC1-[methyl(2-propan-2-yloxyethyl)amino]isoquinoline-4-carboxylic acid
SMILESCC(C)OCCN(C)c1ncc(C(=O)O)c2ccccc12
InChIInChI=1S/C16H20N2O3/c1-11(2)21-9-8-18(3)15-13-7-5-4-6-12(13)14(10-17-15)16(19)20/h4-7,10-11H,8-9H2,1-3H3,(H,19,20)
InChIKeyOMOLTLYKYZZBQJ-UHFFFAOYSA-N
MW288.35 g/mol
LogP2.79
Rot. Bonds6

About 1-[methyl(2-propan-2-yloxyethyl)amino]isoquinoline-4-carboxylic acid

1-[methyl(2-propan-2-yloxyethyl)amino]isoquinoline-4-carboxylic acid (PubChem CID 106767321) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is 1-[methyl(2-propan-2-yloxyethyl)amino]isoquinoline-4-carboxylic acid.

Molecular Properties

Compound Name1-[methyl(2-propan-2-yloxyethyl)amino]isoquinoline-4-carboxylic acid
PubChem CID106767321
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Name1-[methyl(2-propan-2-yloxyethyl)amino]isoquinoline-4-carboxylic acid
SMILESCC(C)OCCN(C)c1ncc(C(=O)O)c2ccccc12
InChIInChI=1S/C16H20N2O3/c1-11(2)21-9-8-18(3)15-13-7-5-4-6-12(13)14(10-17-15)16(19)20/h4-7,10-11H,8-9H2,1-3H3,(H,19,20)
InChIKeyOMOLTLYKYZZBQJ-UHFFFAOYSA-N
XLogP2.79
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-fluoro-2-[methyl(2-propan-2-yloxyethyl)amino]pyridine-3-carboxylic acid
CID 114034507
2-[methyl(2-propan-2-yloxyethyl)amino]quinoline-3-carboxylic acid
CID 81036849
3-amino-2-[methyl(2-propan-2-yloxyethyl)amino]pyridine-4-carboxylic acid
CID 81061551
5-methyl-6-[methyl(2-propan-2-yloxyethyl)amino]pyridine-3-carboxylic acid
CID 81057588
1-[2-[methyl(propan-2-yl)amino]ethylamino]isoquinoline-4-carboxylic acid
CID 106766971
1-[cyclopentyl(methyl)amino]isoquinoline-4-carboxylic acid
CID 106766543
1-[propan-2-yl(prop-2-enyl)amino]isoquinoline-4-carboxylic acid
CID 106767371
1-[methyl(1-methylsulfanylbutan-2-yl)amino]isoquinoline-4-carboxylic acid
CID 106767444
1-(4-methylpentoxy)isoquinoline-4-carboxylic acid
CID 106765776
methyl 1-[benzyl(methyl)amino]isoquinoline-4-carboxylate
CID 22581196
6-[methyl(2-propan-2-yloxyethyl)amino]pyridine-2-carboxylic acid
CID 81055123
2-methyl-4-[methyl(2-propan-2-yloxyethyl)amino]benzoic acid
CID 81056950

Frequently Asked Questions

What is the IUPAC name of 1-[methyl(2-propan-2-yloxyethyl)amino]isoquinoline-4-carboxylic acid?
The IUPAC name of 1-[methyl(2-propan-2-yloxyethyl)amino]isoquinoline-4-carboxylic acid (CID 106767321) is 1-[methyl(2-propan-2-yloxyethyl)amino]isoquinoline-4-carboxylic acid.
What is the SMILES notation for 1-[methyl(2-propan-2-yloxyethyl)amino]isoquinoline-4-carboxylic acid?
The canonical SMILES for 1-[methyl(2-propan-2-yloxyethyl)amino]isoquinoline-4-carboxylic acid is CC(C)OCCN(C)c1ncc(C(=O)O)c2ccccc12.
What is the InChIKey of 1-[methyl(2-propan-2-yloxyethyl)amino]isoquinoline-4-carboxylic acid?
The InChIKey is OMOLTLYKYZZBQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3/c1-11(2)21-9-8-18(3)15-13-7-5-4-6-12(13)14(10-17-15)16(19)20/h4-7,10-11H,8-9H2,1-3H3,(H,19,20).
What are the key properties of 1-[methyl(2-propan-2-yloxyethyl)amino]isoquinoline-4-carboxylic acid?
1-[methyl(2-propan-2-yloxyethyl)amino]isoquinoline-4-carboxylic acid has a molecular weight of 288.35 g/mol, XLogP of 2.79, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[methyl(2-propan-2-yloxyethyl)amino]isoquinoline-4-carboxylic acid is sourced from PubChem (CID 106767321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).