3-(3,4,4a,8a-tetrahydro-1H-isoquinolin-2-yl)-N-methyl-3-oxopropanamide;ethane

C15H24N2O2 — CID 90922694

IUPAC3-(3,4,4a,8a-tetrahydro-1H-isoquinolin-2-yl)-N-methyl-3-oxopropanamide;ethane
SMILESCC.CNC(=O)CC(=O)N1CCC2C=CC=CC2C1
InChIInChI=1S/C13H18N2O2.C2H6/c1-14-12(16)8-13(17)15-7-6-10-4-2-3-5-11(10)9-15;1-2/h2-5,10-11H,6-9H2,1H3,(H,14,16);1-2H3
InChIKeyYBJQWLBOLCZPDW-UHFFFAOYSA-N
MW264.37 g/mol
LogP1.74
Rot. Bonds2

About 3-(3,4,4a,8a-tetrahydro-1H-isoquinolin-2-yl)-N-methyl-3-oxopropanamide;ethane

3-(3,4,4a,8a-tetrahydro-1H-isoquinolin-2-yl)-N-methyl-3-oxopropanamide;ethane (PubChem CID 90922694) has the molecular formula C15H24N2O2 and a molecular weight of 264.37 g/mol. Its IUPAC name is 3-(3,4,4a,8a-tetrahydro-1H-isoquinolin-2-yl)-N-methyl-3-oxopropanamide;ethane.

Molecular Properties

Compound Name3-(3,4,4a,8a-tetrahydro-1H-isoquinolin-2-yl)-N-methyl-3-oxopropanamide;ethane
PubChem CID90922694
Molecular FormulaC15H24N2O2
Molecular Weight264.37 g/mol
Exact Mass264.18
IUPAC Name3-(3,4,4a,8a-tetrahydro-1H-isoquinolin-2-yl)-N-methyl-3-oxopropanamide;ethane
SMILESCC.CNC(=O)CC(=O)N1CCC2C=CC=CC2C1
InChIInChI=1S/C13H18N2O2.C2H6/c1-14-12(16)8-13(17)15-7-6-10-4-2-3-5-11(10)9-15;1-2/h2-5,10-11H,6-9H2,1H3,(H,14,16);1-2H3
InChIKeyYBJQWLBOLCZPDW-UHFFFAOYSA-N
XLogP1.74
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.37
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4,4a,8a-tetrahydro-1H-isoquinolin-2-yl)-N-methyl-3-oxopropanamide;ethane?
The IUPAC name of 3-(3,4,4a,8a-tetrahydro-1H-isoquinolin-2-yl)-N-methyl-3-oxopropanamide;ethane (CID 90922694) is 3-(3,4,4a,8a-tetrahydro-1H-isoquinolin-2-yl)-N-methyl-3-oxopropanamide;ethane.
What is the SMILES notation for 3-(3,4,4a,8a-tetrahydro-1H-isoquinolin-2-yl)-N-methyl-3-oxopropanamide;ethane?
The canonical SMILES for 3-(3,4,4a,8a-tetrahydro-1H-isoquinolin-2-yl)-N-methyl-3-oxopropanamide;ethane is CC.CNC(=O)CC(=O)N1CCC2C=CC=CC2C1.
What is the InChIKey of 3-(3,4,4a,8a-tetrahydro-1H-isoquinolin-2-yl)-N-methyl-3-oxopropanamide;ethane?
The InChIKey is YBJQWLBOLCZPDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2.C2H6/c1-14-12(16)8-13(17)15-7-6-10-4-2-3-5-11(10)9-15;1-2/h2-5,10-11H,6-9H2,1H3,(H,14,16);1-2H3.
What are the key properties of 3-(3,4,4a,8a-tetrahydro-1H-isoquinolin-2-yl)-N-methyl-3-oxopropanamide;ethane?
3-(3,4,4a,8a-tetrahydro-1H-isoquinolin-2-yl)-N-methyl-3-oxopropanamide;ethane has a molecular weight of 264.37 g/mol, XLogP of 1.74, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4,4a,8a-tetrahydro-1H-isoquinolin-2-yl)-N-methyl-3-oxopropanamide;ethane is sourced from PubChem (CID 90922694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).