3-[(1-ethylpiperidin-4-yl)amino]-2H-isoquinolin-1-one

C16H21N3O — CID 61039289

IUPAC3-[(1-ethylpiperidin-4-yl)amino]-2H-isoquinolin-1-one
SMILESCCN1CCC(Nc2cc3ccccc3c(=O)[nH]2)CC1
InChIInChI=1S/C16H21N3O/c1-2-19-9-7-13(8-10-19)17-15-11-12-5-3-4-6-14(12)16(20)18-15/h3-6,11,13H,2,7-10H2,1H3,(H2,17,18,20)
InChIKeyKRKMIPGGMSTHSE-UHFFFAOYSA-N
MW271.36 g/mol
LogP2.42
Rot. Bonds3

About 3-[(1-ethylpiperidin-4-yl)amino]-2H-isoquinolin-1-one

3-[(1-ethylpiperidin-4-yl)amino]-2H-isoquinolin-1-one (PubChem CID 61039289) has the molecular formula C16H21N3O and a molecular weight of 271.36 g/mol. Its IUPAC name is 3-[(1-ethylpiperidin-4-yl)amino]-2H-isoquinolin-1-one.

Molecular Properties

Compound Name3-[(1-ethylpiperidin-4-yl)amino]-2H-isoquinolin-1-one
PubChem CID61039289
Molecular FormulaC16H21N3O
Molecular Weight271.36 g/mol
Exact Mass271.17
IUPAC Name3-[(1-ethylpiperidin-4-yl)amino]-2H-isoquinolin-1-one
SMILESCCN1CCC(Nc2cc3ccccc3c(=O)[nH]2)CC1
InChIInChI=1S/C16H21N3O/c1-2-19-9-7-13(8-10-19)17-15-11-12-5-3-4-6-14(12)16(20)18-15/h3-6,11,13H,2,7-10H2,1H3,(H2,17,18,20)
InChIKeyKRKMIPGGMSTHSE-UHFFFAOYSA-N
XLogP2.42
TPSA48.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(1-ethylpiperidin-4-yl)amino]-2H-isoquinolin-1-one?
The IUPAC name of 3-[(1-ethylpiperidin-4-yl)amino]-2H-isoquinolin-1-one (CID 61039289) is 3-[(1-ethylpiperidin-4-yl)amino]-2H-isoquinolin-1-one.
What is the SMILES notation for 3-[(1-ethylpiperidin-4-yl)amino]-2H-isoquinolin-1-one?
The canonical SMILES for 3-[(1-ethylpiperidin-4-yl)amino]-2H-isoquinolin-1-one is CCN1CCC(Nc2cc3ccccc3c(=O)[nH]2)CC1.
What is the InChIKey of 3-[(1-ethylpiperidin-4-yl)amino]-2H-isoquinolin-1-one?
The InChIKey is KRKMIPGGMSTHSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O/c1-2-19-9-7-13(8-10-19)17-15-11-12-5-3-4-6-14(12)16(20)18-15/h3-6,11,13H,2,7-10H2,1H3,(H2,17,18,20).
What are the key properties of 3-[(1-ethylpiperidin-4-yl)amino]-2H-isoquinolin-1-one?
3-[(1-ethylpiperidin-4-yl)amino]-2H-isoquinolin-1-one has a molecular weight of 271.36 g/mol, XLogP of 2.42, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-ethylpiperidin-4-yl)amino]-2H-isoquinolin-1-one is sourced from PubChem (CID 61039289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).