5-(3,4,4a,5,6,7,8,8a-octahydro-2H-1,5-naphthyridin-1-ylmethyl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C22H26N4O4 — CID 167736723

IUPAC5-(3,4,4a,5,6,7,8,8a-octahydro-2H-1,5-naphthyridin-1-ylmethyl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESO=C1CCC(N2C(=O)c3ccc(CN4CCCC5NCCCC54)cc3C2=O)C(=O)N1
InChIInChI=1S/C22H26N4O4/c27-19-8-7-18(20(28)24-19)26-21(29)14-6-5-13(11-15(14)22(26)30)12-25-10-2-3-16-17(25)4-1-9-23-16/h5-6,11,16-18,23H,1-4,7-10,12H2,(H,24,27,28)
InChIKeyVPBJQLBWCWHINN-UHFFFAOYSA-N
MW410.47 g/mol
LogP0.80
Rot. Bonds3

About 5-(3,4,4a,5,6,7,8,8a-octahydro-2H-1,5-naphthyridin-1-ylmethyl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

5-(3,4,4a,5,6,7,8,8a-octahydro-2H-1,5-naphthyridin-1-ylmethyl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 167736723) has the molecular formula C22H26N4O4 and a molecular weight of 410.47 g/mol. Its IUPAC name is 5-(3,4,4a,5,6,7,8,8a-octahydro-2H-1,5-naphthyridin-1-ylmethyl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name5-(3,4,4a,5,6,7,8,8a-octahydro-2H-1,5-naphthyridin-1-ylmethyl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
PubChem CID167736723
Molecular FormulaC22H26N4O4
Molecular Weight410.47 g/mol
Exact Mass410.20
IUPAC Name5-(3,4,4a,5,6,7,8,8a-octahydro-2H-1,5-naphthyridin-1-ylmethyl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESO=C1CCC(N2C(=O)c3ccc(CN4CCCC5NCCCC54)cc3C2=O)C(=O)N1
InChIInChI=1S/C22H26N4O4/c27-19-8-7-18(20(28)24-19)26-21(29)14-6-5-13(11-15(14)22(26)30)12-25-10-2-3-16-17(25)4-1-9-23-16/h5-6,11,16-18,23H,1-4,7-10,12H2,(H,24,27,28)
InChIKeyVPBJQLBWCWHINN-UHFFFAOYSA-N
XLogP0.80
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-(3,4,4a,5,6,7,8,8a-octahydro-2H-1,5-naphthyridin-1-ylmethyl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione with MolForge

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Related Compounds

2-(2,6-dioxopiperidin-3-yl)-5-[(3-piperidin-2-ylmorpholin-4-yl)methyl]isoindole-1,3-dione
CID 167717369
2-(2,6-dioxopiperidin-3-yl)-5-[(2-piperidin-4-ylpyrrolidin-1-yl)methyl]isoindole-1,3-dione
CID 167720796
2-(2,6-dioxopiperidin-3-yl)-5-[(3-pyrrolidin-2-ylpiperidin-1-yl)methyl]isoindole-1,3-dione
CID 167736784
2-(2,6-dioxopiperidin-3-yl)-5-(imidazolidin-1-ylmethyl)isoindole-1,3-dione
CID 167715877
2-(2,6-dioxopiperidin-3-yl)-5-[(7-methyl-1,4-diazepan-1-yl)methyl]isoindole-1,3-dione
CID 167716655
2-(2,6-dioxopiperidin-3-yl)-5-[(4-methylpiperazin-1-yl)methyl]isoindole-1,3-dione
CID 168872542
5-[[(5aS,8aR)-5a-methyl-2,3,4,5,6,7,8,8a-octahydrocyclopenta[e][1,4]diazepin-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167733376
5-[[(4aR,8aS)-3-oxo-1,2,4,4a,5,7,8,8a-octahydropyrido[3,4-b]pyrazin-6-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167736404
2-(2,6-dioxopiperidin-3-yl)-5-[(piperidin-3-ylamino)methyl]isoindole-1,3-dione
CID 167728092
2-(2,6-dioxopiperidin-3-yl)-5-[(3-piperazin-1-ylazetidin-1-yl)methyl]isoindole-1,3-dione
CID 167720853
5-[(3-aminoazetidin-1-yl)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167733813
5-[[(3aS,6aR)-spiro[3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrole-3,4'-piperidine]-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167730275

Frequently Asked Questions

What is the IUPAC name of 5-(3,4,4a,5,6,7,8,8a-octahydro-2H-1,5-naphthyridin-1-ylmethyl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The IUPAC name of 5-(3,4,4a,5,6,7,8,8a-octahydro-2H-1,5-naphthyridin-1-ylmethyl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 167736723) is 5-(3,4,4a,5,6,7,8,8a-octahydro-2H-1,5-naphthyridin-1-ylmethyl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.
What is the SMILES notation for 5-(3,4,4a,5,6,7,8,8a-octahydro-2H-1,5-naphthyridin-1-ylmethyl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The canonical SMILES for 5-(3,4,4a,5,6,7,8,8a-octahydro-2H-1,5-naphthyridin-1-ylmethyl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is O=C1CCC(N2C(=O)c3ccc(CN4CCCC5NCCCC54)cc3C2=O)C(=O)N1.
What is the InChIKey of 5-(3,4,4a,5,6,7,8,8a-octahydro-2H-1,5-naphthyridin-1-ylmethyl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The InChIKey is VPBJQLBWCWHINN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O4/c27-19-8-7-18(20(28)24-19)26-21(29)14-6-5-13(11-15(14)22(26)30)12-25-10-2-3-16-17(25)4-1-9-23-16/h5-6,11,16-18,23H,1-4,7-10,12H2,(H,24,27,28).
What are the key properties of 5-(3,4,4a,5,6,7,8,8a-octahydro-2H-1,5-naphthyridin-1-ylmethyl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
5-(3,4,4a,5,6,7,8,8a-octahydro-2H-1,5-naphthyridin-1-ylmethyl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 410.47 g/mol, XLogP of 0.80, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4,4a,5,6,7,8,8a-octahydro-2H-1,5-naphthyridin-1-ylmethyl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 167736723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).