2-[(2S)-1-oxo-3-phenyl-1-(2,2,4-trimethylquinolin-1-yl)propan-2-yl]isoindole-1,3-dione

C29H26N2O3 — CID 1221173

IUPAC2-[(2S)-1-oxo-3-phenyl-1-(2,2,4-trimethylquinolin-1-yl)propan-2-yl]isoindole-1,3-dione
SMILESCC1=CC(C)(C)N(C(=O)[C@H](Cc2ccccc2)N2C(=O)c3ccccc3C2=O)c2ccccc21
InChIInChI=1S/C29H26N2O3/c1-19-18-29(2,3)31(24-16-10-9-13-21(19)24)28(34)25(17-20-11-5-4-6-12-20)30-26(32)22-14-7-8-15-23(22)27(30)33/h4-16,18,25H,17H2,1-3H3/t25-/m0/s1
InChIKeyVDWWLXVTPZPACL-VWLOTQADSA-N
MW450.54 g/mol
LogP5.12
Rot. Bonds4

About 2-[(2S)-1-oxo-3-phenyl-1-(2,2,4-trimethylquinolin-1-yl)propan-2-yl]isoindole-1,3-dione

2-[(2S)-1-oxo-3-phenyl-1-(2,2,4-trimethylquinolin-1-yl)propan-2-yl]isoindole-1,3-dione (PubChem CID 1221173) has the molecular formula C29H26N2O3 and a molecular weight of 450.54 g/mol. Its IUPAC name is 2-[(2S)-1-oxo-3-phenyl-1-(2,2,4-trimethylquinolin-1-yl)propan-2-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(2S)-1-oxo-3-phenyl-1-(2,2,4-trimethylquinolin-1-yl)propan-2-yl]isoindole-1,3-dione
PubChem CID1221173
Molecular FormulaC29H26N2O3
Molecular Weight450.54 g/mol
Exact Mass450.19
IUPAC Name2-[(2S)-1-oxo-3-phenyl-1-(2,2,4-trimethylquinolin-1-yl)propan-2-yl]isoindole-1,3-dione
SMILESCC1=CC(C)(C)N(C(=O)[C@H](Cc2ccccc2)N2C(=O)c3ccccc3C2=O)c2ccccc21
InChIInChI=1S/C29H26N2O3/c1-19-18-29(2,3)31(24-16-10-9-13-21(19)24)28(34)25(17-20-11-5-4-6-12-20)30-26(32)22-14-7-8-15-23(22)27(30)33/h4-16,18,25H,17H2,1-3H3/t25-/m0/s1
InChIKeyVDWWLXVTPZPACL-VWLOTQADSA-N
XLogP5.12
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.54
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-chloro-1-(2,2,4-trimethylquinolin-1-yl)propan-1-one
CID 944769
1-(2,2,4-trimethylquinolin-1-yl)ethanone
CID 698299
2-[(2S)-1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-1-oxo-3-phenylpropan-2-yl]isoindole-1,3-dione
CID 1315934
ethyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 830179
(2S)-2-(1,3-dioxoisoindol-2-yl)-3-(4-methylphenyl)propanoic acid
CID 154722861
(2R)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl chloride
CID 42325650
(2R)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 6919275
2-[1-(azepan-1-yl)-1-oxo-3-phenylpropan-2-yl]isoindole-1,3-dione
CID 2856106
2-[(2S)-1-(azepan-1-yl)-1-oxo-3-phenylpropan-2-yl]isoindole-1,3-dione
CID 1167505
1-(2,2,4-trimethylquinolin-1-yl)but-2-en-1-one
CID 3119210
(2,2,4-trimethyl-1H-quinolin-6-yl) 2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 2869917
2-[(2R)-1-(8-methoxy-4,4-dimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)-1-oxo-3-phenylpropan-2-yl]isoindole-1,3-dione
CID 6997905

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-oxo-3-phenyl-1-(2,2,4-trimethylquinolin-1-yl)propan-2-yl]isoindole-1,3-dione?
The IUPAC name of 2-[(2S)-1-oxo-3-phenyl-1-(2,2,4-trimethylquinolin-1-yl)propan-2-yl]isoindole-1,3-dione (CID 1221173) is 2-[(2S)-1-oxo-3-phenyl-1-(2,2,4-trimethylquinolin-1-yl)propan-2-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(2S)-1-oxo-3-phenyl-1-(2,2,4-trimethylquinolin-1-yl)propan-2-yl]isoindole-1,3-dione?
The canonical SMILES for 2-[(2S)-1-oxo-3-phenyl-1-(2,2,4-trimethylquinolin-1-yl)propan-2-yl]isoindole-1,3-dione is CC1=CC(C)(C)N(C(=O)[C@H](Cc2ccccc2)N2C(=O)c3ccccc3C2=O)c2ccccc21.
What is the InChIKey of 2-[(2S)-1-oxo-3-phenyl-1-(2,2,4-trimethylquinolin-1-yl)propan-2-yl]isoindole-1,3-dione?
The InChIKey is VDWWLXVTPZPACL-VWLOTQADSA-N. The full InChI is InChI=1S/C29H26N2O3/c1-19-18-29(2,3)31(24-16-10-9-13-21(19)24)28(34)25(17-20-11-5-4-6-12-20)30-26(32)22-14-7-8-15-23(22)27(30)33/h4-16,18,25H,17H2,1-3H3/t25-/m0/s1.
What are the key properties of 2-[(2S)-1-oxo-3-phenyl-1-(2,2,4-trimethylquinolin-1-yl)propan-2-yl]isoindole-1,3-dione?
2-[(2S)-1-oxo-3-phenyl-1-(2,2,4-trimethylquinolin-1-yl)propan-2-yl]isoindole-1,3-dione has a molecular weight of 450.54 g/mol, XLogP of 5.12, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1-oxo-3-phenyl-1-(2,2,4-trimethylquinolin-1-yl)propan-2-yl]isoindole-1,3-dione is sourced from PubChem (CID 1221173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).