1-[2-(dimethylamino)-2-methylpropoxy]isoquinoline-3-carboxylic acid

C16H20N2O3 — CID 79672338

IUPAC1-[2-(dimethylamino)-2-methylpropoxy]isoquinoline-3-carboxylic acid
SMILESCN(C)C(C)(C)COc1nc(C(=O)O)cc2ccccc12
InChIInChI=1S/C16H20N2O3/c1-16(2,18(3)4)10-21-14-12-8-6-5-7-11(12)9-13(17-14)15(19)20/h5-9H,10H2,1-4H3,(H,19,20)
InChIKeyRZZPDLGPUVNKFI-UHFFFAOYSA-N
MW288.35 g/mol
LogP2.65
Rot. Bonds5

About 1-[2-(dimethylamino)-2-methylpropoxy]isoquinoline-3-carboxylic acid

1-[2-(dimethylamino)-2-methylpropoxy]isoquinoline-3-carboxylic acid (PubChem CID 79672338) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is 1-[2-(dimethylamino)-2-methylpropoxy]isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(dimethylamino)-2-methylpropoxy]isoquinoline-3-carboxylic acid
PubChem CID79672338
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Name1-[2-(dimethylamino)-2-methylpropoxy]isoquinoline-3-carboxylic acid
SMILESCN(C)C(C)(C)COc1nc(C(=O)O)cc2ccccc12
InChIInChI=1S/C16H20N2O3/c1-16(2,18(3)4)10-21-14-12-8-6-5-7-11(12)9-13(17-14)15(19)20/h5-9H,10H2,1-4H3,(H,19,20)
InChIKeyRZZPDLGPUVNKFI-UHFFFAOYSA-N
XLogP2.65
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[2-(dimethylamino)-2-methylpropoxy]isoquinoline-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)-2-methylpropoxy]isoquinoline-3-carboxylic acid?
The IUPAC name of 1-[2-(dimethylamino)-2-methylpropoxy]isoquinoline-3-carboxylic acid (CID 79672338) is 1-[2-(dimethylamino)-2-methylpropoxy]isoquinoline-3-carboxylic acid.
What is the SMILES notation for 1-[2-(dimethylamino)-2-methylpropoxy]isoquinoline-3-carboxylic acid?
The canonical SMILES for 1-[2-(dimethylamino)-2-methylpropoxy]isoquinoline-3-carboxylic acid is CN(C)C(C)(C)COc1nc(C(=O)O)cc2ccccc12.
What is the InChIKey of 1-[2-(dimethylamino)-2-methylpropoxy]isoquinoline-3-carboxylic acid?
The InChIKey is RZZPDLGPUVNKFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3/c1-16(2,18(3)4)10-21-14-12-8-6-5-7-11(12)9-13(17-14)15(19)20/h5-9H,10H2,1-4H3,(H,19,20).
What are the key properties of 1-[2-(dimethylamino)-2-methylpropoxy]isoquinoline-3-carboxylic acid?
1-[2-(dimethylamino)-2-methylpropoxy]isoquinoline-3-carboxylic acid has a molecular weight of 288.35 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)-2-methylpropoxy]isoquinoline-3-carboxylic acid is sourced from PubChem (CID 79672338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).