2-(piperidin-4-ylmethyl)-6-propoxyisoquinolin-1-one

C18H24N2O2 — CID 82151062

IUPAC2-(piperidin-4-ylmethyl)-6-propoxyisoquinolin-1-one
SMILESCCCOc1ccc2c(=O)n(CC3CCNCC3)ccc2c1
InChIInChI=1S/C18H24N2O2/c1-2-11-22-16-3-4-17-15(12-16)7-10-20(18(17)21)13-14-5-8-19-9-6-14/h3-4,7,10,12,14,19H,2,5-6,8-9,11,13H2,1H3
InChIKeyPOCWRBFNUXCVJZ-UHFFFAOYSA-N
MW300.40 g/mol
LogP2.79
Rot. Bonds5

About 2-(piperidin-4-ylmethyl)-6-propoxyisoquinolin-1-one

2-(piperidin-4-ylmethyl)-6-propoxyisoquinolin-1-one (PubChem CID 82151062) has the molecular formula C18H24N2O2 and a molecular weight of 300.40 g/mol. Its IUPAC name is 2-(piperidin-4-ylmethyl)-6-propoxyisoquinolin-1-one.

Molecular Properties

Compound Name2-(piperidin-4-ylmethyl)-6-propoxyisoquinolin-1-one
PubChem CID82151062
Molecular FormulaC18H24N2O2
Molecular Weight300.40 g/mol
Exact Mass300.18
IUPAC Name2-(piperidin-4-ylmethyl)-6-propoxyisoquinolin-1-one
SMILESCCCOc1ccc2c(=O)n(CC3CCNCC3)ccc2c1
InChIInChI=1S/C18H24N2O2/c1-2-11-22-16-3-4-17-15(12-16)7-10-20(18(17)21)13-14-5-8-19-9-6-14/h3-4,7,10,12,14,19H,2,5-6,8-9,11,13H2,1H3
InChIKeyPOCWRBFNUXCVJZ-UHFFFAOYSA-N
XLogP2.79
TPSA43.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(piperidin-4-ylmethyl)-6-propoxyisoquinolin-1-one?
The IUPAC name of 2-(piperidin-4-ylmethyl)-6-propoxyisoquinolin-1-one (CID 82151062) is 2-(piperidin-4-ylmethyl)-6-propoxyisoquinolin-1-one.
What is the SMILES notation for 2-(piperidin-4-ylmethyl)-6-propoxyisoquinolin-1-one?
The canonical SMILES for 2-(piperidin-4-ylmethyl)-6-propoxyisoquinolin-1-one is CCCOc1ccc2c(=O)n(CC3CCNCC3)ccc2c1.
What is the InChIKey of 2-(piperidin-4-ylmethyl)-6-propoxyisoquinolin-1-one?
The InChIKey is POCWRBFNUXCVJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O2/c1-2-11-22-16-3-4-17-15(12-16)7-10-20(18(17)21)13-14-5-8-19-9-6-14/h3-4,7,10,12,14,19H,2,5-6,8-9,11,13H2,1H3.
What are the key properties of 2-(piperidin-4-ylmethyl)-6-propoxyisoquinolin-1-one?
2-(piperidin-4-ylmethyl)-6-propoxyisoquinolin-1-one has a molecular weight of 300.40 g/mol, XLogP of 2.79, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(piperidin-4-ylmethyl)-6-propoxyisoquinolin-1-one is sourced from PubChem (CID 82151062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).