4-(cyclooctylmethylamino)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C22H27N3O4 — CID 170242906

IUPAC4-(cyclooctylmethylamino)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESO=C1CCC(N2C(=O)c3cccc(NCC4CCCCCCC4)c3C2=O)C(=O)N1
InChIInChI=1S/C22H27N3O4/c26-18-12-11-17(20(27)24-18)25-21(28)15-9-6-10-16(19(15)22(25)29)23-13-14-7-4-2-1-3-5-8-14/h6,9-10,14,17,23H,1-5,7-8,11-13H2,(H,24,26,27)
InChIKeyPGFFUUCNNBXIHE-UHFFFAOYSA-N
MW397.48 g/mol
LogP2.86
Rot. Bonds4

About 4-(cyclooctylmethylamino)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

4-(cyclooctylmethylamino)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 170242906) has the molecular formula C22H27N3O4 and a molecular weight of 397.48 g/mol. Its IUPAC name is 4-(cyclooctylmethylamino)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name4-(cyclooctylmethylamino)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
PubChem CID170242906
Molecular FormulaC22H27N3O4
Molecular Weight397.48 g/mol
Exact Mass397.20
IUPAC Name4-(cyclooctylmethylamino)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESO=C1CCC(N2C(=O)c3cccc(NCC4CCCCCCC4)c3C2=O)C(=O)N1
InChIInChI=1S/C22H27N3O4/c26-18-12-11-17(20(27)24-18)25-21(28)15-9-6-10-16(19(15)22(25)29)23-13-14-7-4-2-1-3-5-8-14/h6,9-10,14,17,23H,1-5,7-8,11-13H2,(H,24,26,27)
InChIKeyPGFFUUCNNBXIHE-UHFFFAOYSA-N
XLogP2.86
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 52.86
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-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]cyclohexane-1-carboxylic acid
CID 175333442
4-(cyclohexylamino)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 146870687
4-(cyclopentylamino)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 153358702
4-[7-(cyclohexylamino)heptylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 156788817
4-anilino-2-[(3S)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione
CID 139184599
tert-butyl N-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]cyclohexyl]-N-methylcarbamate
CID 146599147
2-[(3R)-2,6-dioxopiperidin-3-yl]-4-(methylamino)isoindole-1,3-dione
CID 139441450
2-(2,6-dioxopiperidin-3-yl)-4-[2-[(2-methylpropan-2-yl)oxy]ethylamino]isoindole-1,3-dione
CID 171726342
4-[[4-(azonan-1-ylmethyl)phenyl]methylamino]-2-[(3R)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione
CID 174350229
2-(2,6-dioxopiperidin-3-yl)-4-[[4-(piperidin-1-ylmethyl)phenyl]methylamino]isoindole-1,3-dione
CID 170002551
2-(2,6-dioxopiperidin-3-yl)-4-(6-hydroxyhexylamino)isoindole-1,3-dione
CID 138534322
2-(2,6-dioxopiperidin-3-yl)-4-[2-[(3R)-pyrrolidin-3-yl]ethylamino]isoindole-1,3-dione
CID 177003060

Frequently Asked Questions

What is the IUPAC name of 4-(cyclooctylmethylamino)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The IUPAC name of 4-(cyclooctylmethylamino)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 170242906) is 4-(cyclooctylmethylamino)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.
What is the SMILES notation for 4-(cyclooctylmethylamino)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The canonical SMILES for 4-(cyclooctylmethylamino)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is O=C1CCC(N2C(=O)c3cccc(NCC4CCCCCCC4)c3C2=O)C(=O)N1.
What is the InChIKey of 4-(cyclooctylmethylamino)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The InChIKey is PGFFUUCNNBXIHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O4/c26-18-12-11-17(20(27)24-18)25-21(28)15-9-6-10-16(19(15)22(25)29)23-13-14-7-4-2-1-3-5-8-14/h6,9-10,14,17,23H,1-5,7-8,11-13H2,(H,24,26,27).
What are the key properties of 4-(cyclooctylmethylamino)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
4-(cyclooctylmethylamino)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 397.48 g/mol, XLogP of 2.86, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclooctylmethylamino)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 170242906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).