3-[3-oxo-5-(2-phenylazepane-1-carbonyl)-1H-isoindol-2-yl]piperidine-2,6-dione

C26H27N3O4 — CID 166409616

IUPAC3-[3-oxo-5-(2-phenylazepane-1-carbonyl)-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3ccc(C(=O)N4CCCCCC4c4ccccc4)cc3C2=O)C(=O)N1
InChIInChI=1S/C26H27N3O4/c30-23-13-12-22(24(31)27-23)29-16-19-11-10-18(15-20(19)26(29)33)25(32)28-14-6-2-5-9-21(28)17-7-3-1-4-8-17/h1,3-4,7-8,10-11,15,21-22H,2,5-6,9,12-14,16H2,(H,27,30,31)
InChIKeyDACFCYMYLCAMIW-UHFFFAOYSA-N
MW445.52 g/mol
LogP3.21
Rot. Bonds3

About 3-[3-oxo-5-(2-phenylazepane-1-carbonyl)-1H-isoindol-2-yl]piperidine-2,6-dione

3-[3-oxo-5-(2-phenylazepane-1-carbonyl)-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 166409616) has the molecular formula C26H27N3O4 and a molecular weight of 445.52 g/mol. Its IUPAC name is 3-[3-oxo-5-(2-phenylazepane-1-carbonyl)-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[3-oxo-5-(2-phenylazepane-1-carbonyl)-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID166409616
Molecular FormulaC26H27N3O4
Molecular Weight445.52 g/mol
Exact Mass445.20
IUPAC Name3-[3-oxo-5-(2-phenylazepane-1-carbonyl)-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3ccc(C(=O)N4CCCCCC4c4ccccc4)cc3C2=O)C(=O)N1
InChIInChI=1S/C26H27N3O4/c30-23-13-12-22(24(31)27-23)29-16-19-11-10-18(15-20(19)26(29)33)25(32)28-14-6-2-5-9-21(28)17-7-3-1-4-8-17/h1,3-4,7-8,10-11,15,21-22H,2,5-6,9,12-14,16H2,(H,27,30,31)
InChIKeyDACFCYMYLCAMIW-UHFFFAOYSA-N
XLogP3.21
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[3-oxo-5-(2-phenylazepane-1-carbonyl)-1H-isoindol-2-yl]piperidine-2,6-dione with MolForge

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Launch Full Analysis

Related Compounds

(2R)-1-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindole-5-carbonyl]piperidine-2-carboxylic acid
CID 166426031
1-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindole-5-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 166426013
3-[5-[3-(dimethylamino)piperidine-1-carbonyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167917633
2-[1-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindole-5-carbonyl]amino]cyclopentyl]acetic acid
CID 166426025
3-[3-oxo-5-[(3S)-3-propan-2-ylpiperazine-1-carbonyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167853809
3-[3-oxo-5-[(2-oxo-2-piperidin-1-ylethyl)amino]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 156502172
methylazanium;3-(3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 155746155
3-[6-[[(2S)-1-[(2S)-1-benzoylpyrrolidine-2-carbonyl]piperidin-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 156512015
N-[[4-(aminomethyl)phenyl]methyl]-2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindole-5-carboxamide
CID 166426269
3-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindole-5-carbonyl]amino]-2,2-dimethylpropanoic acid
CID 166426009
3-[6-(2,5-dihydropyrrole-1-carbonyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 146150009
3-[6-[[1-(4-methoxy-3-phenylmethoxybenzoyl)piperidin-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 156500654

Frequently Asked Questions

What is the IUPAC name of 3-[3-oxo-5-(2-phenylazepane-1-carbonyl)-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[3-oxo-5-(2-phenylazepane-1-carbonyl)-1H-isoindol-2-yl]piperidine-2,6-dione (CID 166409616) is 3-[3-oxo-5-(2-phenylazepane-1-carbonyl)-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[3-oxo-5-(2-phenylazepane-1-carbonyl)-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[3-oxo-5-(2-phenylazepane-1-carbonyl)-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3ccc(C(=O)N4CCCCCC4c4ccccc4)cc3C2=O)C(=O)N1.
What is the InChIKey of 3-[3-oxo-5-(2-phenylazepane-1-carbonyl)-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is DACFCYMYLCAMIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O4/c30-23-13-12-22(24(31)27-23)29-16-19-11-10-18(15-20(19)26(29)33)25(32)28-14-6-2-5-9-21(28)17-7-3-1-4-8-17/h1,3-4,7-8,10-11,15,21-22H,2,5-6,9,12-14,16H2,(H,27,30,31).
What are the key properties of 3-[3-oxo-5-(2-phenylazepane-1-carbonyl)-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[3-oxo-5-(2-phenylazepane-1-carbonyl)-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 445.52 g/mol, XLogP of 3.21, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-oxo-5-(2-phenylazepane-1-carbonyl)-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 166409616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).