6-phenyl-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-1-one

C21H24N2O — CID 25217640

IUPAC6-phenyl-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-1-one
SMILESO=C1c2ccc(-c3ccccc3)cc2CCN1CCN1CCCC1
InChIInChI=1S/C21H24N2O/c24-21-20-9-8-18(17-6-2-1-3-7-17)16-19(20)10-13-23(21)15-14-22-11-4-5-12-22/h1-3,6-9,16H,4-5,10-15H2
InChIKeyGSAGTJUQXZNCBN-UHFFFAOYSA-N
MW320.44 g/mol
LogP3.45
Rot. Bonds4

About 6-phenyl-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-1-one

6-phenyl-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-1-one (PubChem CID 25217640) has the molecular formula C21H24N2O and a molecular weight of 320.44 g/mol. Its IUPAC name is 6-phenyl-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name6-phenyl-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-1-one
PubChem CID25217640
Molecular FormulaC21H24N2O
Molecular Weight320.44 g/mol
Exact Mass320.19
IUPAC Name6-phenyl-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-1-one
SMILESO=C1c2ccc(-c3ccccc3)cc2CCN1CCN1CCCC1
InChIInChI=1S/C21H24N2O/c24-21-20-9-8-18(17-6-2-1-3-7-17)16-19(20)10-13-23(21)15-14-22-11-4-5-12-22/h1-3,6-9,16H,4-5,10-15H2
InChIKeyGSAGTJUQXZNCBN-UHFFFAOYSA-N
XLogP3.45
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.44
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-phenyl-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 6-phenyl-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-1-one (CID 25217640) is 6-phenyl-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 6-phenyl-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 6-phenyl-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-1-one is O=C1c2ccc(-c3ccccc3)cc2CCN1CCN1CCCC1.
What is the InChIKey of 6-phenyl-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-1-one?
The InChIKey is GSAGTJUQXZNCBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O/c24-21-20-9-8-18(17-6-2-1-3-7-17)16-19(20)10-13-23(21)15-14-22-11-4-5-12-22/h1-3,6-9,16H,4-5,10-15H2.
What are the key properties of 6-phenyl-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-1-one?
6-phenyl-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-1-one has a molecular weight of 320.44 g/mol, XLogP of 3.45, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-phenyl-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 25217640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).