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

C22H26N4O4 — CID 167719403

IUPAC4-[(1,2,3,4,5,6,7,7a-octahydrocyclopenta[b]pyridin-4a-ylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESO=C1CCC(N2C(=O)c3cccc(CNC45CCCNC4CCC5)c3C2=O)C(=O)N1
InChIInChI=1S/C22H26N4O4/c27-17-8-7-15(19(28)25-17)26-20(29)14-5-1-4-13(18(14)21(26)30)12-24-22-9-2-6-16(22)23-11-3-10-22/h1,4-5,15-16,23-24H,2-3,6-12H2,(H,25,27,28)
InChIKeyMSKQBOODVKVXPQ-UHFFFAOYSA-N
MW410.47 g/mol
LogP0.85
Rot. Bonds4

About 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

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 (PubChem CID 167719403) has the molecular formula C22H26N4O4 and a molecular weight of 410.47 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[(1,2,3,4,5,6,7,7a-octahydrocyclopenta[b]pyridin-4a-ylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
PubChem CID167719403
Molecular FormulaC22H26N4O4
Molecular Weight410.47 g/mol
Exact Mass410.20
IUPAC Name4-[(1,2,3,4,5,6,7,7a-octahydrocyclopenta[b]pyridin-4a-ylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESO=C1CCC(N2C(=O)c3cccc(CNC45CCCNC4CCC5)c3C2=O)C(=O)N1
InChIInChI=1S/C22H26N4O4/c27-17-8-7-15(19(28)25-17)26-20(29)14-5-1-4-13(18(14)21(26)30)12-24-22-9-2-6-16(22)23-11-3-10-22/h1,4-5,15-16,23-24H,2-3,6-12H2,(H,25,27,28)
InChIKeyMSKQBOODVKVXPQ-UHFFFAOYSA-N
XLogP0.85
TPSA107.61 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 50.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

4-[[[(3aR,6aR)-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[b]pyrrol-3a-yl]methylamino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167729800
4-[(4-azabicyclo[5.1.0]octan-1-ylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167721124
2-(2,6-dioxopiperidin-3-yl)-4-[[[3-(methoxymethyl)piperidin-3-yl]amino]methyl]isoindole-1,3-dione
CID 167735671
2-(2,6-dioxopiperidin-3-yl)-4-[[[(2R)-pyrrolidin-2-yl]methylamino]methyl]isoindole-1,3-dione
CID 167725576
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-[[methyl-(1-piperidin-2-ylcyclopropyl)amino]methyl]isoindole-1,3-dione
CID 167719477
3-[7-[(1,2,3,4,5,6,7,7a-octahydroindol-3a-ylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167722707
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-[(2-piperidin-2-ylethylamino)methyl]isoindole-1,3-dione
CID 167732427
3-[7-[[[(1R,6R)-2-azabicyclo[4.1.0]heptan-6-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167740787
4-(chloromethyl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 168870811
2-(2,6-dioxopiperidin-3-yl)-4-[[1-[(2R)-pyrrolidin-2-yl]ethylamino]methyl]isoindole-1,3-dione
CID 167734548

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C1CCC(N2C(=O)c3cccc(CNC45CCCNC4CCC5)c3C2=O)C(=O)N1.
What is the InChIKey of 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?
The InChIKey is MSKQBOODVKVXPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O4/c27-17-8-7-15(19(28)25-17)26-20(29)14-5-1-4-13(18(14)21(26)30)12-24-22-9-2-6-16(22)23-11-3-10-22/h1,4-5,15-16,23-24H,2-3,6-12H2,(H,25,27,28).
What are the key properties of 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?
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 has a molecular weight of 410.47 g/mol, XLogP of 0.85, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167719403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).