4-[(4-azabicyclo[5.1.0]octan-1-ylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C21H24N4O4 — CID 167721124

IUPAC4-[(4-azabicyclo[5.1.0]octan-1-ylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESO=C1CCC(N2C(=O)c3cccc(CNC45CCNCCC4C5)c3C2=O)C(=O)N1
InChIInChI=1S/C21H24N4O4/c26-16-5-4-15(18(27)24-16)25-19(28)14-3-1-2-12(17(14)20(25)29)11-23-21-7-9-22-8-6-13(21)10-21/h1-3,13,15,22-23H,4-11H2,(H,24,26,27)
InChIKeyNDQVUZZXKBAACK-UHFFFAOYSA-N
MW396.45 g/mol
LogP0.32
Rot. Bonds4

About 4-[(4-azabicyclo[5.1.0]octan-1-ylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

4-[(4-azabicyclo[5.1.0]octan-1-ylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 167721124) has the molecular formula C21H24N4O4 and a molecular weight of 396.45 g/mol. Its IUPAC name is 4-[(4-azabicyclo[5.1.0]octan-1-ylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name4-[(4-azabicyclo[5.1.0]octan-1-ylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
PubChem CID167721124
Molecular FormulaC21H24N4O4
Molecular Weight396.45 g/mol
Exact Mass396.18
IUPAC Name4-[(4-azabicyclo[5.1.0]octan-1-ylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESO=C1CCC(N2C(=O)c3cccc(CNC45CCNCCC4C5)c3C2=O)C(=O)N1
InChIInChI=1S/C21H24N4O4/c26-16-5-4-15(18(27)24-16)25-19(28)14-3-1-2-12(17(14)20(25)29)11-23-21-7-9-22-8-6-13(21)10-21/h1-3,13,15,22-23H,4-11H2,(H,24,26,27)
InChIKeyNDQVUZZXKBAACK-UHFFFAOYSA-N
XLogP0.32
TPSA107.61 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 50.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(2,6-dioxopiperidin-3-yl)-4-[[[4-(hydroxymethyl)piperidin-4-yl]amino]methyl]isoindole-1,3-dione
CID 167738667
2-(2,6-dioxopiperidin-3-yl)-4-[[[1-(4-hydroxypiperidin-4-yl)cyclopropyl]amino]methyl]isoindole-1,3-dione
CID 167741601
2-(2,6-dioxopiperidin-3-yl)-4-[[[4-(2H-tetrazol-5-yl)piperidin-4-yl]amino]methyl]isoindole-1,3-dione
CID 167737689
4-[(1,2,3,4,5,6,7,7a-octahydrocyclopenta[b]pyridin-4a-ylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167719403
4-[[(4-cyclobutylpiperidin-4-yl)methylamino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167740870
4-[(azocan-4-ylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167735849
2-(2,6-dioxopiperidin-3-yl)-4-[[[1-(piperazine-1-carbonyl)cyclohexyl]amino]methyl]isoindole-1,3-dione
CID 167736049
4-[(3-azaspiro[5.5]undecan-9-ylmethylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167727973
2-(2,6-dioxopiperidin-3-yl)-4-[[[(1R,2S)-2-piperidin-4-ylcyclopropyl]amino]methyl]isoindole-1,3-dione
CID 167734806
4-(chloromethyl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 168870811
4-[(7,7-dimethyl-1,4-diazepan-1-yl)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167717168
2-(2,6-dioxopiperidin-3-yl)-4-[[[(3S,4R)-4-phenylpiperidin-3-yl]amino]methyl]isoindole-1,3-dione
CID 167739579

Frequently Asked Questions

What is the IUPAC name of 4-[(4-azabicyclo[5.1.0]octan-1-ylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The IUPAC name of 4-[(4-azabicyclo[5.1.0]octan-1-ylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 167721124) is 4-[(4-azabicyclo[5.1.0]octan-1-ylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.
What is the SMILES notation for 4-[(4-azabicyclo[5.1.0]octan-1-ylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The canonical SMILES for 4-[(4-azabicyclo[5.1.0]octan-1-ylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is O=C1CCC(N2C(=O)c3cccc(CNC45CCNCCC4C5)c3C2=O)C(=O)N1.
What is the InChIKey of 4-[(4-azabicyclo[5.1.0]octan-1-ylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The InChIKey is NDQVUZZXKBAACK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O4/c26-16-5-4-15(18(27)24-16)25-19(28)14-3-1-2-12(17(14)20(25)29)11-23-21-7-9-22-8-6-13(21)10-21/h1-3,13,15,22-23H,4-11H2,(H,24,26,27).
What are the key properties of 4-[(4-azabicyclo[5.1.0]octan-1-ylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
4-[(4-azabicyclo[5.1.0]octan-1-ylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 396.45 g/mol, XLogP of 0.32, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-azabicyclo[5.1.0]octan-1-ylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 167721124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).