(1-isoquinolin-1-yl-2,2-dimethylpropyl) 2-methoxyacetate

C17H21NO3 — CID 16744701

IUPAC(1-isoquinolin-1-yl-2,2-dimethylpropyl) 2-methoxyacetate
SMILESCOCC(=O)OC(c1nccc2ccccc12)C(C)(C)C
InChIInChI=1S/C17H21NO3/c1-17(2,3)16(21-14(19)11-20-4)15-13-8-6-5-7-12(13)9-10-18-15/h5-10,16H,11H2,1-4H3
InChIKeyMWXHAHVGCPCEHS-UHFFFAOYSA-N
MW287.36 g/mol
LogP3.51
Rot. Bonds4

About (1-isoquinolin-1-yl-2,2-dimethylpropyl) 2-methoxyacetate

(1-isoquinolin-1-yl-2,2-dimethylpropyl) 2-methoxyacetate (PubChem CID 16744701) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is (1-isoquinolin-1-yl-2,2-dimethylpropyl) 2-methoxyacetate.

Molecular Properties

Compound Name(1-isoquinolin-1-yl-2,2-dimethylpropyl) 2-methoxyacetate
PubChem CID16744701
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC Name(1-isoquinolin-1-yl-2,2-dimethylpropyl) 2-methoxyacetate
SMILESCOCC(=O)OC(c1nccc2ccccc12)C(C)(C)C
InChIInChI=1S/C17H21NO3/c1-17(2,3)16(21-14(19)11-20-4)15-13-8-6-5-7-12(13)9-10-18-15/h5-10,16H,11H2,1-4H3
InChIKeyMWXHAHVGCPCEHS-UHFFFAOYSA-N
XLogP3.51
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1-isoquinolin-1-yl-2,2-dimethylpropyl) 2-methoxyacetate?
The IUPAC name of (1-isoquinolin-1-yl-2,2-dimethylpropyl) 2-methoxyacetate (CID 16744701) is (1-isoquinolin-1-yl-2,2-dimethylpropyl) 2-methoxyacetate.
What is the SMILES notation for (1-isoquinolin-1-yl-2,2-dimethylpropyl) 2-methoxyacetate?
The canonical SMILES for (1-isoquinolin-1-yl-2,2-dimethylpropyl) 2-methoxyacetate is COCC(=O)OC(c1nccc2ccccc12)C(C)(C)C.
What is the InChIKey of (1-isoquinolin-1-yl-2,2-dimethylpropyl) 2-methoxyacetate?
The InChIKey is MWXHAHVGCPCEHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO3/c1-17(2,3)16(21-14(19)11-20-4)15-13-8-6-5-7-12(13)9-10-18-15/h5-10,16H,11H2,1-4H3.
What are the key properties of (1-isoquinolin-1-yl-2,2-dimethylpropyl) 2-methoxyacetate?
(1-isoquinolin-1-yl-2,2-dimethylpropyl) 2-methoxyacetate has a molecular weight of 287.36 g/mol, XLogP of 3.51, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-isoquinolin-1-yl-2,2-dimethylpropyl) 2-methoxyacetate is sourced from PubChem (CID 16744701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).