1-tert-butyl-6-cyano-5-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylic acid

C16H20N2O2 — CID 67284082

IUPAC1-tert-butyl-6-cyano-5-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
SMILESCc1c(C#N)ccc2c1CCN(C(=O)O)C2C(C)(C)C
InChIInChI=1S/C16H20N2O2/c1-10-11(9-17)5-6-13-12(10)7-8-18(15(19)20)14(13)16(2,3)4/h5-6,14H,7-8H2,1-4H3,(H,19,20)
InChIKeyFEAFSVIYKUIIGG-UHFFFAOYSA-N
MW272.35 g/mol
LogP3.49
Rot. Bonds

About 1-tert-butyl-6-cyano-5-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylic acid

1-tert-butyl-6-cyano-5-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylic acid (PubChem CID 67284082) has the molecular formula C16H20N2O2 and a molecular weight of 272.35 g/mol. Its IUPAC name is 1-tert-butyl-6-cyano-5-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylic acid.

Molecular Properties

Compound Name1-tert-butyl-6-cyano-5-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
PubChem CID67284082
Molecular FormulaC16H20N2O2
Molecular Weight272.35 g/mol
Exact Mass272.15
IUPAC Name1-tert-butyl-6-cyano-5-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
SMILESCc1c(C#N)ccc2c1CCN(C(=O)O)C2C(C)(C)C
InChIInChI=1S/C16H20N2O2/c1-10-11(9-17)5-6-13-12(10)7-8-18(15(19)20)14(13)16(2,3)4/h5-6,14H,7-8H2,1-4H3,(H,19,20)
InChIKeyFEAFSVIYKUIIGG-UHFFFAOYSA-N
XLogP3.49
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-tert-butyl-6-cyano-5-methyl-3,4-dihydro-1H-isoquinoline-2-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-tert-butyl-6-cyano-5-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
The IUPAC name of 1-tert-butyl-6-cyano-5-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylic acid (CID 67284082) is 1-tert-butyl-6-cyano-5-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylic acid.
What is the SMILES notation for 1-tert-butyl-6-cyano-5-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
The canonical SMILES for 1-tert-butyl-6-cyano-5-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylic acid is Cc1c(C#N)ccc2c1CCN(C(=O)O)C2C(C)(C)C.
What is the InChIKey of 1-tert-butyl-6-cyano-5-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
The InChIKey is FEAFSVIYKUIIGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2/c1-10-11(9-17)5-6-13-12(10)7-8-18(15(19)20)14(13)16(2,3)4/h5-6,14H,7-8H2,1-4H3,(H,19,20).
What are the key properties of 1-tert-butyl-6-cyano-5-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
1-tert-butyl-6-cyano-5-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylic acid has a molecular weight of 272.35 g/mol, XLogP of 3.49, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-6-cyano-5-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylic acid is sourced from PubChem (CID 67284082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).