3-ethyl-7-propan-2-yl-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid

C15H21NO2 — CID 66008467

IUPAC3-ethyl-7-propan-2-yl-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid
SMILESCCC1Cc2ccc(C(C)C)cc2C(C(=O)O)N1
InChIInChI=1S/C15H21NO2/c1-4-12-7-11-6-5-10(9(2)3)8-13(11)14(16-12)15(17)18/h5-6,8-9,12,14,16H,4,7H2,1-3H3,(H,17,18)
InChIKeyXQPTZGLEONLRAN-UHFFFAOYSA-N
MW247.34 g/mol
LogP2.86
Rot. Bonds3

About 3-ethyl-7-propan-2-yl-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid

3-ethyl-7-propan-2-yl-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid (PubChem CID 66008467) has the molecular formula C15H21NO2 and a molecular weight of 247.34 g/mol. Its IUPAC name is 3-ethyl-7-propan-2-yl-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid.

Molecular Properties

Compound Name3-ethyl-7-propan-2-yl-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid
PubChem CID66008467
Molecular FormulaC15H21NO2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC Name3-ethyl-7-propan-2-yl-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid
SMILESCCC1Cc2ccc(C(C)C)cc2C(C(=O)O)N1
InChIInChI=1S/C15H21NO2/c1-4-12-7-11-6-5-10(9(2)3)8-13(11)14(16-12)15(17)18/h5-6,8-9,12,14,16H,4,7H2,1-3H3,(H,17,18)
InChIKeyXQPTZGLEONLRAN-UHFFFAOYSA-N
XLogP2.86
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-7-propan-2-yl-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid?
The IUPAC name of 3-ethyl-7-propan-2-yl-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid (CID 66008467) is 3-ethyl-7-propan-2-yl-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid.
What is the SMILES notation for 3-ethyl-7-propan-2-yl-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid?
The canonical SMILES for 3-ethyl-7-propan-2-yl-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid is CCC1Cc2ccc(C(C)C)cc2C(C(=O)O)N1.
What is the InChIKey of 3-ethyl-7-propan-2-yl-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid?
The InChIKey is XQPTZGLEONLRAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2/c1-4-12-7-11-6-5-10(9(2)3)8-13(11)14(16-12)15(17)18/h5-6,8-9,12,14,16H,4,7H2,1-3H3,(H,17,18).
What are the key properties of 3-ethyl-7-propan-2-yl-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid?
3-ethyl-7-propan-2-yl-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid has a molecular weight of 247.34 g/mol, XLogP of 2.86, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-7-propan-2-yl-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid is sourced from PubChem (CID 66008467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).