3-[2-(aminomethyl)-4-methoxypiperidin-1-yl]-2H-isoquinolin-1-one

C16H21N3O2 — CID 115963904

IUPAC3-[2-(aminomethyl)-4-methoxypiperidin-1-yl]-2H-isoquinolin-1-one
SMILESCOC1CCN(c2cc3ccccc3c(=O)[nH]2)C(CN)C1
InChIInChI=1S/C16H21N3O2/c1-21-13-6-7-19(12(9-13)10-17)15-8-11-4-2-3-5-14(11)16(20)18-15/h2-5,8,12-13H,6-7,9-10,17H2,1H3,(H,18,20)
InChIKeyQTAKRRKKBBEPLY-UHFFFAOYSA-N
MW287.36 g/mol
LogP1.47
Rot. Bonds3

About 3-[2-(aminomethyl)-4-methoxypiperidin-1-yl]-2H-isoquinolin-1-one

3-[2-(aminomethyl)-4-methoxypiperidin-1-yl]-2H-isoquinolin-1-one (PubChem CID 115963904) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is 3-[2-(aminomethyl)-4-methoxypiperidin-1-yl]-2H-isoquinolin-1-one.

Molecular Properties

Compound Name3-[2-(aminomethyl)-4-methoxypiperidin-1-yl]-2H-isoquinolin-1-one
PubChem CID115963904
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Name3-[2-(aminomethyl)-4-methoxypiperidin-1-yl]-2H-isoquinolin-1-one
SMILESCOC1CCN(c2cc3ccccc3c(=O)[nH]2)C(CN)C1
InChIInChI=1S/C16H21N3O2/c1-21-13-6-7-19(12(9-13)10-17)15-8-11-4-2-3-5-14(11)16(20)18-15/h2-5,8,12-13H,6-7,9-10,17H2,1H3,(H,18,20)
InChIKeyQTAKRRKKBBEPLY-UHFFFAOYSA-N
XLogP1.47
TPSA71.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(aminomethyl)-4-methoxypiperidin-1-yl]-2H-isoquinolin-1-one?
The IUPAC name of 3-[2-(aminomethyl)-4-methoxypiperidin-1-yl]-2H-isoquinolin-1-one (CID 115963904) is 3-[2-(aminomethyl)-4-methoxypiperidin-1-yl]-2H-isoquinolin-1-one.
What is the SMILES notation for 3-[2-(aminomethyl)-4-methoxypiperidin-1-yl]-2H-isoquinolin-1-one?
The canonical SMILES for 3-[2-(aminomethyl)-4-methoxypiperidin-1-yl]-2H-isoquinolin-1-one is COC1CCN(c2cc3ccccc3c(=O)[nH]2)C(CN)C1.
What is the InChIKey of 3-[2-(aminomethyl)-4-methoxypiperidin-1-yl]-2H-isoquinolin-1-one?
The InChIKey is QTAKRRKKBBEPLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-21-13-6-7-19(12(9-13)10-17)15-8-11-4-2-3-5-14(11)16(20)18-15/h2-5,8,12-13H,6-7,9-10,17H2,1H3,(H,18,20).
What are the key properties of 3-[2-(aminomethyl)-4-methoxypiperidin-1-yl]-2H-isoquinolin-1-one?
3-[2-(aminomethyl)-4-methoxypiperidin-1-yl]-2H-isoquinolin-1-one has a molecular weight of 287.36 g/mol, XLogP of 1.47, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(aminomethyl)-4-methoxypiperidin-1-yl]-2H-isoquinolin-1-one is sourced from PubChem (CID 115963904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).