4-phenyl-4-(3-piperidin-1-ylpropyl)-2,3-dihydroisoquinolin-1-one

C23H28N2O — CID 22767232

IUPAC4-phenyl-4-(3-piperidin-1-ylpropyl)-2,3-dihydroisoquinolin-1-one
SMILESO=C1NCC(CCCN2CCCCC2)(c2ccccc2)c2ccccc21
InChIInChI=1S/C23H28N2O/c26-22-20-12-5-6-13-21(20)23(18-24-22,19-10-3-1-4-11-19)14-9-17-25-15-7-2-8-16-25/h1,3-6,10-13H,2,7-9,14-18H2,(H,24,26)
InChIKeyULJWYUQPXBEYQY-UHFFFAOYSA-N
MW348.49 g/mol
LogP3.98
Rot. Bonds5

About 4-phenyl-4-(3-piperidin-1-ylpropyl)-2,3-dihydroisoquinolin-1-one

4-phenyl-4-(3-piperidin-1-ylpropyl)-2,3-dihydroisoquinolin-1-one (PubChem CID 22767232) has the molecular formula C23H28N2O and a molecular weight of 348.49 g/mol. Its IUPAC name is 4-phenyl-4-(3-piperidin-1-ylpropyl)-2,3-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name4-phenyl-4-(3-piperidin-1-ylpropyl)-2,3-dihydroisoquinolin-1-one
PubChem CID22767232
Molecular FormulaC23H28N2O
Molecular Weight348.49 g/mol
Exact Mass348.22
IUPAC Name4-phenyl-4-(3-piperidin-1-ylpropyl)-2,3-dihydroisoquinolin-1-one
SMILESO=C1NCC(CCCN2CCCCC2)(c2ccccc2)c2ccccc21
InChIInChI=1S/C23H28N2O/c26-22-20-12-5-6-13-21(20)23(18-24-22,19-10-3-1-4-11-19)14-9-17-25-15-7-2-8-16-25/h1,3-6,10-13H,2,7-9,14-18H2,(H,24,26)
InChIKeyULJWYUQPXBEYQY-UHFFFAOYSA-N
XLogP3.98
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.49
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-phenyl-4-(3-piperidin-1-ylpropyl)-2,3-dihydroisoquinolin-1-one?
The IUPAC name of 4-phenyl-4-(3-piperidin-1-ylpropyl)-2,3-dihydroisoquinolin-1-one (CID 22767232) is 4-phenyl-4-(3-piperidin-1-ylpropyl)-2,3-dihydroisoquinolin-1-one.
What is the SMILES notation for 4-phenyl-4-(3-piperidin-1-ylpropyl)-2,3-dihydroisoquinolin-1-one?
The canonical SMILES for 4-phenyl-4-(3-piperidin-1-ylpropyl)-2,3-dihydroisoquinolin-1-one is O=C1NCC(CCCN2CCCCC2)(c2ccccc2)c2ccccc21.
What is the InChIKey of 4-phenyl-4-(3-piperidin-1-ylpropyl)-2,3-dihydroisoquinolin-1-one?
The InChIKey is ULJWYUQPXBEYQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O/c26-22-20-12-5-6-13-21(20)23(18-24-22,19-10-3-1-4-11-19)14-9-17-25-15-7-2-8-16-25/h1,3-6,10-13H,2,7-9,14-18H2,(H,24,26).
What are the key properties of 4-phenyl-4-(3-piperidin-1-ylpropyl)-2,3-dihydroisoquinolin-1-one?
4-phenyl-4-(3-piperidin-1-ylpropyl)-2,3-dihydroisoquinolin-1-one has a molecular weight of 348.49 g/mol, XLogP of 3.98, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-4-(3-piperidin-1-ylpropyl)-2,3-dihydroisoquinolin-1-one is sourced from PubChem (CID 22767232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).