1-[(2-ethoxy-2-methylpropyl)amino]isoquinoline-3-carboxylic acid

C16H20N2O3 — CID 114942702

IUPAC1-[(2-ethoxy-2-methylpropyl)amino]isoquinoline-3-carboxylic acid
SMILESCCOC(C)(C)CNc1nc(C(=O)O)cc2ccccc12
InChIInChI=1S/C16H20N2O3/c1-4-21-16(2,3)10-17-14-12-8-6-5-7-11(12)9-13(18-14)15(19)20/h5-9H,4,10H2,1-3H3,(H,17,18)(H,19,20)
InChIKeyYYTWZGJWBVRULS-UHFFFAOYSA-N
MW288.35 g/mol
LogP3.16
Rot. Bonds6

About 1-[(2-ethoxy-2-methylpropyl)amino]isoquinoline-3-carboxylic acid

1-[(2-ethoxy-2-methylpropyl)amino]isoquinoline-3-carboxylic acid (PubChem CID 114942702) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is 1-[(2-ethoxy-2-methylpropyl)amino]isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-[(2-ethoxy-2-methylpropyl)amino]isoquinoline-3-carboxylic acid
PubChem CID114942702
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Name1-[(2-ethoxy-2-methylpropyl)amino]isoquinoline-3-carboxylic acid
SMILESCCOC(C)(C)CNc1nc(C(=O)O)cc2ccccc12
InChIInChI=1S/C16H20N2O3/c1-4-21-16(2,3)10-17-14-12-8-6-5-7-11(12)9-13(18-14)15(19)20/h5-9H,4,10H2,1-3H3,(H,17,18)(H,19,20)
InChIKeyYYTWZGJWBVRULS-UHFFFAOYSA-N
XLogP3.16
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[(2-ethoxy-2-methylpropyl)amino]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-ethoxy-2-methylpropyl)amino]isoquinoline-3-carboxylic acid?
The IUPAC name of 1-[(2-ethoxy-2-methylpropyl)amino]isoquinoline-3-carboxylic acid (CID 114942702) is 1-[(2-ethoxy-2-methylpropyl)amino]isoquinoline-3-carboxylic acid.
What is the SMILES notation for 1-[(2-ethoxy-2-methylpropyl)amino]isoquinoline-3-carboxylic acid?
The canonical SMILES for 1-[(2-ethoxy-2-methylpropyl)amino]isoquinoline-3-carboxylic acid is CCOC(C)(C)CNc1nc(C(=O)O)cc2ccccc12.
What is the InChIKey of 1-[(2-ethoxy-2-methylpropyl)amino]isoquinoline-3-carboxylic acid?
The InChIKey is YYTWZGJWBVRULS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3/c1-4-21-16(2,3)10-17-14-12-8-6-5-7-11(12)9-13(18-14)15(19)20/h5-9H,4,10H2,1-3H3,(H,17,18)(H,19,20).
What are the key properties of 1-[(2-ethoxy-2-methylpropyl)amino]isoquinoline-3-carboxylic acid?
1-[(2-ethoxy-2-methylpropyl)amino]isoquinoline-3-carboxylic acid has a molecular weight of 288.35 g/mol, XLogP of 3.16, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-ethoxy-2-methylpropyl)amino]isoquinoline-3-carboxylic acid is sourced from PubChem (CID 114942702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).