2-[(3S)-1-cyclobutylpyrrolidin-3-yl]-6-phenyl-3,4-dihydroisoquinolin-1-one

C23H26N2O — CID 25222326

IUPAC2-[(3S)-1-cyclobutylpyrrolidin-3-yl]-6-phenyl-3,4-dihydroisoquinolin-1-one
SMILESO=C1c2ccc(-c3ccccc3)cc2CCN1[C@H]1CCN(C2CCC2)C1
InChIInChI=1S/C23H26N2O/c26-23-22-10-9-18(17-5-2-1-3-6-17)15-19(22)11-14-25(23)21-12-13-24(16-21)20-7-4-8-20/h1-3,5-6,9-10,15,20-21H,4,7-8,11-14,16H2/t21-/m0/s1
InChIKeySITSTMVFOWGMOO-NRFANRHFSA-N
MW346.47 g/mol
LogP3.98
Rot. Bonds3

About 2-[(3S)-1-cyclobutylpyrrolidin-3-yl]-6-phenyl-3,4-dihydroisoquinolin-1-one

2-[(3S)-1-cyclobutylpyrrolidin-3-yl]-6-phenyl-3,4-dihydroisoquinolin-1-one (PubChem CID 25222326) has the molecular formula C23H26N2O and a molecular weight of 346.47 g/mol. Its IUPAC name is 2-[(3S)-1-cyclobutylpyrrolidin-3-yl]-6-phenyl-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name2-[(3S)-1-cyclobutylpyrrolidin-3-yl]-6-phenyl-3,4-dihydroisoquinolin-1-one
PubChem CID25222326
Molecular FormulaC23H26N2O
Molecular Weight346.47 g/mol
Exact Mass346.20
IUPAC Name2-[(3S)-1-cyclobutylpyrrolidin-3-yl]-6-phenyl-3,4-dihydroisoquinolin-1-one
SMILESO=C1c2ccc(-c3ccccc3)cc2CCN1[C@H]1CCN(C2CCC2)C1
InChIInChI=1S/C23H26N2O/c26-23-22-10-9-18(17-5-2-1-3-6-17)15-19(22)11-14-25(23)21-12-13-24(16-21)20-7-4-8-20/h1-3,5-6,9-10,15,20-21H,4,7-8,11-14,16H2/t21-/m0/s1
InChIKeySITSTMVFOWGMOO-NRFANRHFSA-N
XLogP3.98
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-[(3S)-1-cyclobutylpyrrolidin-3-yl]-6-phenyl-3,4-dihydroisoquinolin-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-cyclobutylpyrrolidin-3-yl]-6-phenyl-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 2-[(3S)-1-cyclobutylpyrrolidin-3-yl]-6-phenyl-3,4-dihydroisoquinolin-1-one (CID 25222326) is 2-[(3S)-1-cyclobutylpyrrolidin-3-yl]-6-phenyl-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 2-[(3S)-1-cyclobutylpyrrolidin-3-yl]-6-phenyl-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 2-[(3S)-1-cyclobutylpyrrolidin-3-yl]-6-phenyl-3,4-dihydroisoquinolin-1-one is O=C1c2ccc(-c3ccccc3)cc2CCN1[C@H]1CCN(C2CCC2)C1.
What is the InChIKey of 2-[(3S)-1-cyclobutylpyrrolidin-3-yl]-6-phenyl-3,4-dihydroisoquinolin-1-one?
The InChIKey is SITSTMVFOWGMOO-NRFANRHFSA-N. The full InChI is InChI=1S/C23H26N2O/c26-23-22-10-9-18(17-5-2-1-3-6-17)15-19(22)11-14-25(23)21-12-13-24(16-21)20-7-4-8-20/h1-3,5-6,9-10,15,20-21H,4,7-8,11-14,16H2/t21-/m0/s1.
What are the key properties of 2-[(3S)-1-cyclobutylpyrrolidin-3-yl]-6-phenyl-3,4-dihydroisoquinolin-1-one?
2-[(3S)-1-cyclobutylpyrrolidin-3-yl]-6-phenyl-3,4-dihydroisoquinolin-1-one has a molecular weight of 346.47 g/mol, XLogP of 3.98, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1-cyclobutylpyrrolidin-3-yl]-6-phenyl-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 25222326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).