1-[(2-methylpropan-2-yl)oxycarbonyl]isoquinoline-3-carboxylic acid

C15H15NO4 — CID 53302301

IUPAC1-[(2-methylpropan-2-yl)oxycarbonyl]isoquinoline-3-carboxylic acid
SMILESCC(C)(C)OC(=O)c1nc(C(=O)O)cc2ccccc12
InChIInChI=1S/C15H15NO4/c1-15(2,3)20-14(19)12-10-7-5-4-6-9(10)8-11(16-12)13(17)18/h4-8H,1-3H3,(H,17,18)
InChIKeyNETJDOCANKKFNC-UHFFFAOYSA-N
MW273.29 g/mol
LogP2.89
Rot. Bonds2

About 1-[(2-methylpropan-2-yl)oxycarbonyl]isoquinoline-3-carboxylic acid

1-[(2-methylpropan-2-yl)oxycarbonyl]isoquinoline-3-carboxylic acid (PubChem CID 53302301) has the molecular formula C15H15NO4 and a molecular weight of 273.29 g/mol. Its IUPAC name is 1-[(2-methylpropan-2-yl)oxycarbonyl]isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-[(2-methylpropan-2-yl)oxycarbonyl]isoquinoline-3-carboxylic acid
PubChem CID53302301
Molecular FormulaC15H15NO4
Molecular Weight273.29 g/mol
Exact Mass273.10
IUPAC Name1-[(2-methylpropan-2-yl)oxycarbonyl]isoquinoline-3-carboxylic acid
SMILESCC(C)(C)OC(=O)c1nc(C(=O)O)cc2ccccc12
InChIInChI=1S/C15H15NO4/c1-15(2,3)20-14(19)12-10-7-5-4-6-9(10)8-11(16-12)13(17)18/h4-8H,1-3H3,(H,17,18)
InChIKeyNETJDOCANKKFNC-UHFFFAOYSA-N
XLogP2.89
TPSA76.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.29
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[(2-methylpropan-2-yl)oxycarbonyl]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-methylpropan-2-yl)oxycarbonyl]isoquinoline-3-carboxylic acid?
The IUPAC name of 1-[(2-methylpropan-2-yl)oxycarbonyl]isoquinoline-3-carboxylic acid (CID 53302301) is 1-[(2-methylpropan-2-yl)oxycarbonyl]isoquinoline-3-carboxylic acid.
What is the SMILES notation for 1-[(2-methylpropan-2-yl)oxycarbonyl]isoquinoline-3-carboxylic acid?
The canonical SMILES for 1-[(2-methylpropan-2-yl)oxycarbonyl]isoquinoline-3-carboxylic acid is CC(C)(C)OC(=O)c1nc(C(=O)O)cc2ccccc12.
What is the InChIKey of 1-[(2-methylpropan-2-yl)oxycarbonyl]isoquinoline-3-carboxylic acid?
The InChIKey is NETJDOCANKKFNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO4/c1-15(2,3)20-14(19)12-10-7-5-4-6-9(10)8-11(16-12)13(17)18/h4-8H,1-3H3,(H,17,18).
What are the key properties of 1-[(2-methylpropan-2-yl)oxycarbonyl]isoquinoline-3-carboxylic acid?
1-[(2-methylpropan-2-yl)oxycarbonyl]isoquinoline-3-carboxylic acid has a molecular weight of 273.29 g/mol, XLogP of 2.89, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methylpropan-2-yl)oxycarbonyl]isoquinoline-3-carboxylic acid is sourced from PubChem (CID 53302301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).