(4S)-2-hydroxy-4-(3-phenylpropyl)-4H-isoquinoline-1,3-dione

C18H17NO3 — CID 86341459

IUPAC(4S)-2-hydroxy-4-(3-phenylpropyl)-4H-isoquinoline-1,3-dione
SMILESO=C1c2ccccc2[C@H](CCCc2ccccc2)C(=O)N1O
InChIInChI=1S/C18H17NO3/c20-17-15-11-5-4-10-14(15)16(18(21)19(17)22)12-6-9-13-7-2-1-3-8-13/h1-5,7-8,10-11,16,22H,6,9,12H2/t16-/m0/s1
InChIKeySOVBJVBVPHFNES-INIZCTEOSA-N
MW295.34 g/mol
LogP3.16
Rot. Bonds4

About (4S)-2-hydroxy-4-(3-phenylpropyl)-4H-isoquinoline-1,3-dione

(4S)-2-hydroxy-4-(3-phenylpropyl)-4H-isoquinoline-1,3-dione (PubChem CID 86341459) has the molecular formula C18H17NO3 and a molecular weight of 295.34 g/mol. Its IUPAC name is (4S)-2-hydroxy-4-(3-phenylpropyl)-4H-isoquinoline-1,3-dione.

Molecular Properties

Compound Name(4S)-2-hydroxy-4-(3-phenylpropyl)-4H-isoquinoline-1,3-dione
PubChem CID86341459
Molecular FormulaC18H17NO3
Molecular Weight295.34 g/mol
Exact Mass295.12
IUPAC Name(4S)-2-hydroxy-4-(3-phenylpropyl)-4H-isoquinoline-1,3-dione
SMILESO=C1c2ccccc2[C@H](CCCc2ccccc2)C(=O)N1O
InChIInChI=1S/C18H17NO3/c20-17-15-11-5-4-10-14(15)16(18(21)19(17)22)12-6-9-13-7-2-1-3-8-13/h1-5,7-8,10-11,16,22H,6,9,12H2/t16-/m0/s1
InChIKeySOVBJVBVPHFNES-INIZCTEOSA-N
XLogP3.16
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-hexyl-2-hydroxy-4H-isoquinoline-1,3-dione
CID 51041923
1,3-dimethyl-5-(3-phenylpropyl)-1,3-diazinane-2,4,6-trione
CID 12954845
2-(3-phenylpropyl)cyclopentane-1,3-dione
CID 25171357
N,N-diethyl-2-hydroxy-1,3-dioxo-4H-isoquinoline-4-carboxamide
CID 67984550
3-hydroxy-2-(2-phenylethoxy)-3H-isoindol-1-one
CID 137496403
N-benzyl-3-oxo-2-(3-phenylpropyl)-1H-isoindole-1-carboxamide
CID 68851424
4-[2-(9H-fluoren-9-yl)acetyl]-3-hydroxy-2-(3-phenylpropyl)-2H-furan-5-one
CID 69135143
2-(4-phenylbutyl)isoindole-1,3-dione
CID 10468831
4-benzyl-2,3-dihydroxy-3,4-dihydroisoquinolin-1-one
CID 71589841
(2S)-2-amino-3-methyl-N-[6-oxo-7-(4-phenylbutyl)-7H-benzo[d][1]benzazepin-5-yl]butanamide
CID 11676872
2-hydroxyisoindole-1,3-dione
CID 66775726
(3R)-3-methoxy-2-(2-phenylethyl)-3H-isoindol-1-one
CID 28685808

Frequently Asked Questions

What is the IUPAC name of (4S)-2-hydroxy-4-(3-phenylpropyl)-4H-isoquinoline-1,3-dione?
The IUPAC name of (4S)-2-hydroxy-4-(3-phenylpropyl)-4H-isoquinoline-1,3-dione (CID 86341459) is (4S)-2-hydroxy-4-(3-phenylpropyl)-4H-isoquinoline-1,3-dione.
What is the SMILES notation for (4S)-2-hydroxy-4-(3-phenylpropyl)-4H-isoquinoline-1,3-dione?
The canonical SMILES for (4S)-2-hydroxy-4-(3-phenylpropyl)-4H-isoquinoline-1,3-dione is O=C1c2ccccc2[C@H](CCCc2ccccc2)C(=O)N1O.
What is the InChIKey of (4S)-2-hydroxy-4-(3-phenylpropyl)-4H-isoquinoline-1,3-dione?
The InChIKey is SOVBJVBVPHFNES-INIZCTEOSA-N. The full InChI is InChI=1S/C18H17NO3/c20-17-15-11-5-4-10-14(15)16(18(21)19(17)22)12-6-9-13-7-2-1-3-8-13/h1-5,7-8,10-11,16,22H,6,9,12H2/t16-/m0/s1.
What are the key properties of (4S)-2-hydroxy-4-(3-phenylpropyl)-4H-isoquinoline-1,3-dione?
(4S)-2-hydroxy-4-(3-phenylpropyl)-4H-isoquinoline-1,3-dione has a molecular weight of 295.34 g/mol, XLogP of 3.16, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-hydroxy-4-(3-phenylpropyl)-4H-isoquinoline-1,3-dione is sourced from PubChem (CID 86341459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).