7-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butoxy]-3,4-dihydro-1H-quinolin-2-one

C22H26N2O2 — CID 46829772

IUPAC7-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butoxy]-3,4-dihydro-1H-quinolin-2-one
SMILESO=C1CCc2ccc(OCCCCN3CCc4ccccc4C3)cc2N1
InChIInChI=1S/C22H26N2O2/c25-22-10-8-18-7-9-20(15-21(18)23-22)26-14-4-3-12-24-13-11-17-5-1-2-6-19(17)16-24/h1-2,5-7,9,15H,3-4,8,10-14,16H2,(H,23,25)
InChIKeyWKRADRDLWGKBQG-UHFFFAOYSA-N
MW350.46 g/mol
LogP3.79
Rot. Bonds6

About 7-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butoxy]-3,4-dihydro-1H-quinolin-2-one

7-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butoxy]-3,4-dihydro-1H-quinolin-2-one (PubChem CID 46829772) has the molecular formula C22H26N2O2 and a molecular weight of 350.46 g/mol. Its IUPAC name is 7-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butoxy]-3,4-dihydro-1H-quinolin-2-one.

Molecular Properties

Compound Name7-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butoxy]-3,4-dihydro-1H-quinolin-2-one
PubChem CID46829772
Molecular FormulaC22H26N2O2
Molecular Weight350.46 g/mol
Exact Mass350.20
IUPAC Name7-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butoxy]-3,4-dihydro-1H-quinolin-2-one
SMILESO=C1CCc2ccc(OCCCCN3CCc4ccccc4C3)cc2N1
InChIInChI=1S/C22H26N2O2/c25-22-10-8-18-7-9-20(15-21(18)23-22)26-14-4-3-12-24-13-11-17-5-1-2-6-19(17)16-24/h1-2,5-7,9,15H,3-4,8,10-14,16H2,(H,23,25)
InChIKeyWKRADRDLWGKBQG-UHFFFAOYSA-N
XLogP3.79
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butoxy]-3,4-dihydro-1H-quinolin-2-one?
The IUPAC name of 7-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butoxy]-3,4-dihydro-1H-quinolin-2-one (CID 46829772) is 7-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butoxy]-3,4-dihydro-1H-quinolin-2-one.
What is the SMILES notation for 7-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butoxy]-3,4-dihydro-1H-quinolin-2-one?
The canonical SMILES for 7-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butoxy]-3,4-dihydro-1H-quinolin-2-one is O=C1CCc2ccc(OCCCCN3CCc4ccccc4C3)cc2N1.
What is the InChIKey of 7-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butoxy]-3,4-dihydro-1H-quinolin-2-one?
The InChIKey is WKRADRDLWGKBQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O2/c25-22-10-8-18-7-9-20(15-21(18)23-22)26-14-4-3-12-24-13-11-17-5-1-2-6-19(17)16-24/h1-2,5-7,9,15H,3-4,8,10-14,16H2,(H,23,25).
What are the key properties of 7-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butoxy]-3,4-dihydro-1H-quinolin-2-one?
7-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butoxy]-3,4-dihydro-1H-quinolin-2-one has a molecular weight of 350.46 g/mol, XLogP of 3.79, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butoxy]-3,4-dihydro-1H-quinolin-2-one is sourced from PubChem (CID 46829772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).