2-(2-isoquinolin-5-ylpropan-2-yl)-5-methylcyclohexan-1-one

C19H23NO — CID 64764824

IUPAC2-(2-isoquinolin-5-ylpropan-2-yl)-5-methylcyclohexan-1-one
SMILESCC1CCC(C(C)(C)c2cccc3cnccc23)C(=O)C1
InChIInChI=1S/C19H23NO/c1-13-7-8-17(18(21)11-13)19(2,3)16-6-4-5-14-12-20-10-9-15(14)16/h4-6,9-10,12-13,17H,7-8,11H2,1-3H3
InChIKeyNQLIZXZDZGKMIZ-UHFFFAOYSA-N
MW281.40 g/mol
LogP4.52
Rot. Bonds2

About 2-(2-isoquinolin-5-ylpropan-2-yl)-5-methylcyclohexan-1-one

2-(2-isoquinolin-5-ylpropan-2-yl)-5-methylcyclohexan-1-one (PubChem CID 64764824) has the molecular formula C19H23NO and a molecular weight of 281.40 g/mol. Its IUPAC name is 2-(2-isoquinolin-5-ylpropan-2-yl)-5-methylcyclohexan-1-one.

Molecular Properties

Compound Name2-(2-isoquinolin-5-ylpropan-2-yl)-5-methylcyclohexan-1-one
PubChem CID64764824
Molecular FormulaC19H23NO
Molecular Weight281.40 g/mol
Exact Mass281.18
IUPAC Name2-(2-isoquinolin-5-ylpropan-2-yl)-5-methylcyclohexan-1-one
SMILESCC1CCC(C(C)(C)c2cccc3cnccc23)C(=O)C1
InChIInChI=1S/C19H23NO/c1-13-7-8-17(18(21)11-13)19(2,3)16-6-4-5-14-12-20-10-9-15(14)16/h4-6,9-10,12-13,17H,7-8,11H2,1-3H3
InChIKeyNQLIZXZDZGKMIZ-UHFFFAOYSA-N
XLogP4.52
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(2-isoquinolin-5-ylpropan-2-yl)-5-methylcyclohexan-1-one?
The IUPAC name of 2-(2-isoquinolin-5-ylpropan-2-yl)-5-methylcyclohexan-1-one (CID 64764824) is 2-(2-isoquinolin-5-ylpropan-2-yl)-5-methylcyclohexan-1-one.
What is the SMILES notation for 2-(2-isoquinolin-5-ylpropan-2-yl)-5-methylcyclohexan-1-one?
The canonical SMILES for 2-(2-isoquinolin-5-ylpropan-2-yl)-5-methylcyclohexan-1-one is CC1CCC(C(C)(C)c2cccc3cnccc23)C(=O)C1.
What is the InChIKey of 2-(2-isoquinolin-5-ylpropan-2-yl)-5-methylcyclohexan-1-one?
The InChIKey is NQLIZXZDZGKMIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO/c1-13-7-8-17(18(21)11-13)19(2,3)16-6-4-5-14-12-20-10-9-15(14)16/h4-6,9-10,12-13,17H,7-8,11H2,1-3H3.
What are the key properties of 2-(2-isoquinolin-5-ylpropan-2-yl)-5-methylcyclohexan-1-one?
2-(2-isoquinolin-5-ylpropan-2-yl)-5-methylcyclohexan-1-one has a molecular weight of 281.40 g/mol, XLogP of 4.52, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-isoquinolin-5-ylpropan-2-yl)-5-methylcyclohexan-1-one is sourced from PubChem (CID 64764824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).