2-butyl-3-pyridin-4-yl-3,4-dihydroisoquinolin-1-one

C18H20N2O — CID 134913579

IUPAC2-butyl-3-pyridin-4-yl-3,4-dihydroisoquinolin-1-one
SMILESCCCCN1C(=O)c2ccccc2CC1c1ccncc1
InChIInChI=1S/C18H20N2O/c1-2-3-12-20-17(14-8-10-19-11-9-14)13-15-6-4-5-7-16(15)18(20)21/h4-11,17H,2-3,12-13H2,1H3
InChIKeyXUHYXSTULGXAMB-UHFFFAOYSA-N
MW280.37 g/mol
LogP3.62
Rot. Bonds4

About 2-butyl-3-pyridin-4-yl-3,4-dihydroisoquinolin-1-one

2-butyl-3-pyridin-4-yl-3,4-dihydroisoquinolin-1-one (PubChem CID 134913579) has the molecular formula C18H20N2O and a molecular weight of 280.37 g/mol. Its IUPAC name is 2-butyl-3-pyridin-4-yl-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name2-butyl-3-pyridin-4-yl-3,4-dihydroisoquinolin-1-one
PubChem CID134913579
Molecular FormulaC18H20N2O
Molecular Weight280.37 g/mol
Exact Mass280.16
IUPAC Name2-butyl-3-pyridin-4-yl-3,4-dihydroisoquinolin-1-one
SMILESCCCCN1C(=O)c2ccccc2CC1c1ccncc1
InChIInChI=1S/C18H20N2O/c1-2-3-12-20-17(14-8-10-19-11-9-14)13-15-6-4-5-7-16(15)18(20)21/h4-11,17H,2-3,12-13H2,1H3
InChIKeyXUHYXSTULGXAMB-UHFFFAOYSA-N
XLogP3.62
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-butyl-3-pyridin-4-yl-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 2-butyl-3-pyridin-4-yl-3,4-dihydroisoquinolin-1-one (CID 134913579) is 2-butyl-3-pyridin-4-yl-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 2-butyl-3-pyridin-4-yl-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 2-butyl-3-pyridin-4-yl-3,4-dihydroisoquinolin-1-one is CCCCN1C(=O)c2ccccc2CC1c1ccncc1.
What is the InChIKey of 2-butyl-3-pyridin-4-yl-3,4-dihydroisoquinolin-1-one?
The InChIKey is XUHYXSTULGXAMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O/c1-2-3-12-20-17(14-8-10-19-11-9-14)13-15-6-4-5-7-16(15)18(20)21/h4-11,17H,2-3,12-13H2,1H3.
What are the key properties of 2-butyl-3-pyridin-4-yl-3,4-dihydroisoquinolin-1-one?
2-butyl-3-pyridin-4-yl-3,4-dihydroisoquinolin-1-one has a molecular weight of 280.37 g/mol, XLogP of 3.62, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-3-pyridin-4-yl-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 134913579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).