2-(2,6-dioxopiperidin-3-yl)-4-[(4-phenylcycloheptyl)amino]isoindole-1,3-dione

C26H27N3O4 — CID 167163834

IUPAC2-(2,6-dioxopiperidin-3-yl)-4-[(4-phenylcycloheptyl)amino]isoindole-1,3-dione
SMILESO=C1CCC(N2C(=O)c3cccc(NC4CCCC(c5ccccc5)CC4)c3C2=O)C(=O)N1
InChIInChI=1S/C26H27N3O4/c30-22-15-14-21(24(31)28-22)29-25(32)19-10-5-11-20(23(19)26(29)33)27-18-9-4-8-17(12-13-18)16-6-2-1-3-7-16/h1-3,5-7,10-11,17-18,21,27H,4,8-9,12-15H2,(H,28,30,31)
InChIKeyGQLFDHZCRZREIL-UHFFFAOYSA-N
MW445.52 g/mol
LogP3.62
Rot. Bonds4

About 2-(2,6-dioxopiperidin-3-yl)-4-[(4-phenylcycloheptyl)amino]isoindole-1,3-dione

2-(2,6-dioxopiperidin-3-yl)-4-[(4-phenylcycloheptyl)amino]isoindole-1,3-dione (PubChem CID 167163834) has the molecular formula C26H27N3O4 and a molecular weight of 445.52 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-4-[(4-phenylcycloheptyl)amino]isoindole-1,3-dione.

Molecular Properties

Compound Name2-(2,6-dioxopiperidin-3-yl)-4-[(4-phenylcycloheptyl)amino]isoindole-1,3-dione
PubChem CID167163834
Molecular FormulaC26H27N3O4
Molecular Weight445.52 g/mol
Exact Mass445.20
IUPAC Name2-(2,6-dioxopiperidin-3-yl)-4-[(4-phenylcycloheptyl)amino]isoindole-1,3-dione
SMILESO=C1CCC(N2C(=O)c3cccc(NC4CCCC(c5ccccc5)CC4)c3C2=O)C(=O)N1
InChIInChI=1S/C26H27N3O4/c30-22-15-14-21(24(31)28-22)29-25(32)19-10-5-11-20(23(19)26(29)33)27-18-9-4-8-17(12-13-18)16-6-2-1-3-7-16/h1-3,5-7,10-11,17-18,21,27H,4,8-9,12-15H2,(H,28,30,31)
InChIKeyGQLFDHZCRZREIL-UHFFFAOYSA-N
XLogP3.62
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(cyclopentylamino)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 153358702
4-(cyclohexylamino)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 146870687
6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]cyclodecane-1-carboxylic acid
CID 167036686
4-(8-azabicyclo[3.2.1]octan-3-ylamino)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;hydrochloride
CID 171705575
tert-butyl 4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]cyclohexane-1-carboxylate
CID 156735915
4-anilino-2-[(3S)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione
CID 139184599
2-[(3R)-2,6-dioxopiperidin-3-yl]-4-(methylamino)isoindole-1,3-dione
CID 139441450
4-[7-(cyclohexylamino)heptylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 156788817
tert-butyl 3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]piperidine-1-carboxylate
CID 138467105
4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]piperidin-1-yl]butylcarbamic acid
CID 166772056
4-cyclopentyl-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 146547456
butyl 4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]cyclohexane-1-carboxylate
CID 146485021

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-4-[(4-phenylcycloheptyl)amino]isoindole-1,3-dione?
The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-4-[(4-phenylcycloheptyl)amino]isoindole-1,3-dione (CID 167163834) is 2-(2,6-dioxopiperidin-3-yl)-4-[(4-phenylcycloheptyl)amino]isoindole-1,3-dione.
What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-4-[(4-phenylcycloheptyl)amino]isoindole-1,3-dione?
The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-4-[(4-phenylcycloheptyl)amino]isoindole-1,3-dione is O=C1CCC(N2C(=O)c3cccc(NC4CCCC(c5ccccc5)CC4)c3C2=O)C(=O)N1.
What is the InChIKey of 2-(2,6-dioxopiperidin-3-yl)-4-[(4-phenylcycloheptyl)amino]isoindole-1,3-dione?
The InChIKey is GQLFDHZCRZREIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O4/c30-22-15-14-21(24(31)28-22)29-25(32)19-10-5-11-20(23(19)26(29)33)27-18-9-4-8-17(12-13-18)16-6-2-1-3-7-16/h1-3,5-7,10-11,17-18,21,27H,4,8-9,12-15H2,(H,28,30,31).
What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-4-[(4-phenylcycloheptyl)amino]isoindole-1,3-dione?
2-(2,6-dioxopiperidin-3-yl)-4-[(4-phenylcycloheptyl)amino]isoindole-1,3-dione has a molecular weight of 445.52 g/mol, XLogP of 3.62, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dioxopiperidin-3-yl)-4-[(4-phenylcycloheptyl)amino]isoindole-1,3-dione is sourced from PubChem (CID 167163834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).