(3S,4S)-2-benzyl-4-deuterio-3-(3-phenylpropyl)-3,4-dihydroisoquinolin-1-one

C25H25NO — CID 177439543

IUPAC(3S,4S)-2-benzyl-4-deuterio-3-(3-phenylpropyl)-3,4-dihydroisoquinolin-1-one
SMILES[2H][C@H]1c2ccccc2C(=O)N(Cc2ccccc2)[C@H]1CCCc1ccccc1
InChIInChI=1S/C25H25NO/c27-25-24-17-8-7-15-22(24)18-23(16-9-14-20-10-3-1-4-11-20)26(25)19-21-12-5-2-6-13-21/h1-8,10-13,15,17,23H,9,14,16,18-19H2/t23-/m0/s1/i18D/t18-,23-
InChIKeyHTMYGGUBNRUNRS-SYRWWHNKSA-N
MW356.49 g/mol
LogP5.28
Rot. Bonds6

About (3S,4S)-2-benzyl-4-deuterio-3-(3-phenylpropyl)-3,4-dihydroisoquinolin-1-one

(3S,4S)-2-benzyl-4-deuterio-3-(3-phenylpropyl)-3,4-dihydroisoquinolin-1-one (PubChem CID 177439543) has the molecular formula C25H25NO and a molecular weight of 356.49 g/mol. Its IUPAC name is (3S,4S)-2-benzyl-4-deuterio-3-(3-phenylpropyl)-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name(3S,4S)-2-benzyl-4-deuterio-3-(3-phenylpropyl)-3,4-dihydroisoquinolin-1-one
PubChem CID177439543
Molecular FormulaC25H25NO
Molecular Weight356.49 g/mol
Exact Mass356.20
IUPAC Name(3S,4S)-2-benzyl-4-deuterio-3-(3-phenylpropyl)-3,4-dihydroisoquinolin-1-one
SMILES[2H][C@H]1c2ccccc2C(=O)N(Cc2ccccc2)[C@H]1CCCc1ccccc1
InChIInChI=1S/C25H25NO/c27-25-24-17-8-7-15-22(24)18-23(16-9-14-20-10-3-1-4-11-20)26(25)19-21-12-5-2-6-13-21/h1-8,10-13,15,17,23H,9,14,16,18-19H2/t23-/m0/s1/i18D/t18-,23-
InChIKeyHTMYGGUBNRUNRS-SYRWWHNKSA-N
XLogP5.28
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.49
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (3S,4S)-2-benzyl-4-deuterio-3-(3-phenylpropyl)-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

Related Compounds

(3S)-2,3-dibenzyl-3,4-dihydroisoquinolin-1-one
CID 160964230
2-(3-phenylpropyl)cyclopentane-1,3-dione
CID 25171357
(4S)-2-hydroxy-4-(3-phenylpropyl)-4H-isoquinoline-1,3-dione
CID 86341459
3-benzyl-1H-2,3-benzoxazin-4-one
CID 134095286
2-[2-(3-phenylpropyl)pyrrolidin-1-yl]pyridine
CID 133377119
2-(2-phenylethyl)-4H-isoquinoline-1,3-dione
CID 713096
1-benzyl-5-pentylimidazolidin-2-one
CID 102031647
2-(4-phenylbutyl)isoindole-1,3-dione
CID 10468831
2-(1-benzyl-2,3-dihydroindol-2-yl)ethanamine
CID 115107304
1,3-dimethyl-5-(3-phenylpropyl)-1,3-diazinane-2,4,6-trione
CID 12954845
2-(1-benzylpiperidin-4-yl)-3,4-dihydroisoquinolin-1-one
CID 21430540
1-benzyl-5-heptylpyrrolidin-2-one
CID 71330928

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-2-benzyl-4-deuterio-3-(3-phenylpropyl)-3,4-dihydroisoquinolin-1-one?
The IUPAC name of (3S,4S)-2-benzyl-4-deuterio-3-(3-phenylpropyl)-3,4-dihydroisoquinolin-1-one (CID 177439543) is (3S,4S)-2-benzyl-4-deuterio-3-(3-phenylpropyl)-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for (3S,4S)-2-benzyl-4-deuterio-3-(3-phenylpropyl)-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for (3S,4S)-2-benzyl-4-deuterio-3-(3-phenylpropyl)-3,4-dihydroisoquinolin-1-one is [2H][C@H]1c2ccccc2C(=O)N(Cc2ccccc2)[C@H]1CCCc1ccccc1.
What is the InChIKey of (3S,4S)-2-benzyl-4-deuterio-3-(3-phenylpropyl)-3,4-dihydroisoquinolin-1-one?
The InChIKey is HTMYGGUBNRUNRS-SYRWWHNKSA-N. The full InChI is InChI=1S/C25H25NO/c27-25-24-17-8-7-15-22(24)18-23(16-9-14-20-10-3-1-4-11-20)26(25)19-21-12-5-2-6-13-21/h1-8,10-13,15,17,23H,9,14,16,18-19H2/t23-/m0/s1/i18D/t18-,23-.
What are the key properties of (3S,4S)-2-benzyl-4-deuterio-3-(3-phenylpropyl)-3,4-dihydroisoquinolin-1-one?
(3S,4S)-2-benzyl-4-deuterio-3-(3-phenylpropyl)-3,4-dihydroisoquinolin-1-one has a molecular weight of 356.49 g/mol, XLogP of 5.28, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-2-benzyl-4-deuterio-3-(3-phenylpropyl)-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 177439543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).