2-cyclopropyl-6-(4-hydroxypiperidin-1-yl)-4-methylisoquinolin-1-one

C18H22N2O2 — CID 163576942

IUPAC2-cyclopropyl-6-(4-hydroxypiperidin-1-yl)-4-methylisoquinolin-1-one
SMILESCc1cn(C2CC2)c(=O)c2ccc(N3CCC(O)CC3)cc12
InChIInChI=1S/C18H22N2O2/c1-12-11-20(13-2-3-13)18(22)16-5-4-14(10-17(12)16)19-8-6-15(21)7-9-19/h4-5,10-11,13,15,21H,2-3,6-9H2,1H3
InChIKeyGEHRJHQSWRHUBQ-UHFFFAOYSA-N
MW298.39 g/mol
LogP2.61
Rot. Bonds2

About 2-cyclopropyl-6-(4-hydroxypiperidin-1-yl)-4-methylisoquinolin-1-one

2-cyclopropyl-6-(4-hydroxypiperidin-1-yl)-4-methylisoquinolin-1-one (PubChem CID 163576942) has the molecular formula C18H22N2O2 and a molecular weight of 298.39 g/mol. Its IUPAC name is 2-cyclopropyl-6-(4-hydroxypiperidin-1-yl)-4-methylisoquinolin-1-one.

Molecular Properties

Compound Name2-cyclopropyl-6-(4-hydroxypiperidin-1-yl)-4-methylisoquinolin-1-one
PubChem CID163576942
Molecular FormulaC18H22N2O2
Molecular Weight298.39 g/mol
Exact Mass298.17
IUPAC Name2-cyclopropyl-6-(4-hydroxypiperidin-1-yl)-4-methylisoquinolin-1-one
SMILESCc1cn(C2CC2)c(=O)c2ccc(N3CCC(O)CC3)cc12
InChIInChI=1S/C18H22N2O2/c1-12-11-20(13-2-3-13)18(22)16-5-4-14(10-17(12)16)19-8-6-15(21)7-9-19/h4-5,10-11,13,15,21H,2-3,6-9H2,1H3
InChIKeyGEHRJHQSWRHUBQ-UHFFFAOYSA-N
XLogP2.61
TPSA45.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-6-(4-hydroxypiperidin-1-yl)-4-methylisoquinolin-1-one?
The IUPAC name of 2-cyclopropyl-6-(4-hydroxypiperidin-1-yl)-4-methylisoquinolin-1-one (CID 163576942) is 2-cyclopropyl-6-(4-hydroxypiperidin-1-yl)-4-methylisoquinolin-1-one.
What is the SMILES notation for 2-cyclopropyl-6-(4-hydroxypiperidin-1-yl)-4-methylisoquinolin-1-one?
The canonical SMILES for 2-cyclopropyl-6-(4-hydroxypiperidin-1-yl)-4-methylisoquinolin-1-one is Cc1cn(C2CC2)c(=O)c2ccc(N3CCC(O)CC3)cc12.
What is the InChIKey of 2-cyclopropyl-6-(4-hydroxypiperidin-1-yl)-4-methylisoquinolin-1-one?
The InChIKey is GEHRJHQSWRHUBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O2/c1-12-11-20(13-2-3-13)18(22)16-5-4-14(10-17(12)16)19-8-6-15(21)7-9-19/h4-5,10-11,13,15,21H,2-3,6-9H2,1H3.
What are the key properties of 2-cyclopropyl-6-(4-hydroxypiperidin-1-yl)-4-methylisoquinolin-1-one?
2-cyclopropyl-6-(4-hydroxypiperidin-1-yl)-4-methylisoquinolin-1-one has a molecular weight of 298.39 g/mol, XLogP of 2.61, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-6-(4-hydroxypiperidin-1-yl)-4-methylisoquinolin-1-one is sourced from PubChem (CID 163576942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).