4-acetyl-1,2-dimethyl-7-propan-2-yl-5,6,7,8-tetrahydroisoquinolin-3-one

C16H23NO2 — CID 20655794

IUPAC4-acetyl-1,2-dimethyl-7-propan-2-yl-5,6,7,8-tetrahydroisoquinolin-3-one
SMILESCC(=O)c1c2c(c(C)n(C)c1=O)CC(C(C)C)CC2
InChIInChI=1S/C16H23NO2/c1-9(2)12-6-7-13-14(8-12)10(3)17(5)16(19)15(13)11(4)18/h9,12H,6-8H2,1-5H3
InChIKeyUCZWZATZUMNKNG-UHFFFAOYSA-N
MW261.37 g/mol
LogP2.66
Rot. Bonds2

About 4-acetyl-1,2-dimethyl-7-propan-2-yl-5,6,7,8-tetrahydroisoquinolin-3-one

4-acetyl-1,2-dimethyl-7-propan-2-yl-5,6,7,8-tetrahydroisoquinolin-3-one (PubChem CID 20655794) has the molecular formula C16H23NO2 and a molecular weight of 261.37 g/mol. Its IUPAC name is 4-acetyl-1,2-dimethyl-7-propan-2-yl-5,6,7,8-tetrahydroisoquinolin-3-one.

Molecular Properties

Compound Name4-acetyl-1,2-dimethyl-7-propan-2-yl-5,6,7,8-tetrahydroisoquinolin-3-one
PubChem CID20655794
Molecular FormulaC16H23NO2
Molecular Weight261.37 g/mol
Exact Mass261.17
IUPAC Name4-acetyl-1,2-dimethyl-7-propan-2-yl-5,6,7,8-tetrahydroisoquinolin-3-one
SMILESCC(=O)c1c2c(c(C)n(C)c1=O)CC(C(C)C)CC2
InChIInChI=1S/C16H23NO2/c1-9(2)12-6-7-13-14(8-12)10(3)17(5)16(19)15(13)11(4)18/h9,12H,6-8H2,1-5H3
InChIKeyUCZWZATZUMNKNG-UHFFFAOYSA-N
XLogP2.66
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-acetyl-1,2-dimethyl-7-propan-2-yl-5,6,7,8-tetrahydroisoquinolin-3-one?
The IUPAC name of 4-acetyl-1,2-dimethyl-7-propan-2-yl-5,6,7,8-tetrahydroisoquinolin-3-one (CID 20655794) is 4-acetyl-1,2-dimethyl-7-propan-2-yl-5,6,7,8-tetrahydroisoquinolin-3-one.
What is the SMILES notation for 4-acetyl-1,2-dimethyl-7-propan-2-yl-5,6,7,8-tetrahydroisoquinolin-3-one?
The canonical SMILES for 4-acetyl-1,2-dimethyl-7-propan-2-yl-5,6,7,8-tetrahydroisoquinolin-3-one is CC(=O)c1c2c(c(C)n(C)c1=O)CC(C(C)C)CC2.
What is the InChIKey of 4-acetyl-1,2-dimethyl-7-propan-2-yl-5,6,7,8-tetrahydroisoquinolin-3-one?
The InChIKey is UCZWZATZUMNKNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2/c1-9(2)12-6-7-13-14(8-12)10(3)17(5)16(19)15(13)11(4)18/h9,12H,6-8H2,1-5H3.
What are the key properties of 4-acetyl-1,2-dimethyl-7-propan-2-yl-5,6,7,8-tetrahydroisoquinolin-3-one?
4-acetyl-1,2-dimethyl-7-propan-2-yl-5,6,7,8-tetrahydroisoquinolin-3-one has a molecular weight of 261.37 g/mol, XLogP of 2.66, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-1,2-dimethyl-7-propan-2-yl-5,6,7,8-tetrahydroisoquinolin-3-one is sourced from PubChem (CID 20655794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).