N-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4-dihydroisoindol-4-yl]methyl]heptanamide

C21H27N3O5 — CID 141245438

IUPACN-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4-dihydroisoindol-4-yl]methyl]heptanamide
SMILESCCCCCCC(=O)NCC1C=CC=C2C(=O)N(C3CCC(=O)NC3=O)C(=O)C21
InChIInChI=1S/C21H27N3O5/c1-2-3-4-5-9-16(25)22-12-13-7-6-8-14-18(13)21(29)24(20(14)28)15-10-11-17(26)23-19(15)27/h6-8,13,15,18H,2-5,9-12H2,1H3,(H,22,25)(H,23,26,27)
InChIKeyLJYIEXHYFIOXTE-UHFFFAOYSA-N
MW401.46 g/mol
LogP0.98
Rot. Bonds8

About N-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4-dihydroisoindol-4-yl]methyl]heptanamide

N-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4-dihydroisoindol-4-yl]methyl]heptanamide (PubChem CID 141245438) has the molecular formula C21H27N3O5 and a molecular weight of 401.46 g/mol. Its IUPAC name is N-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4-dihydroisoindol-4-yl]methyl]heptanamide.

Molecular Properties

Compound NameN-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4-dihydroisoindol-4-yl]methyl]heptanamide
PubChem CID141245438
Molecular FormulaC21H27N3O5
Molecular Weight401.46 g/mol
Exact Mass401.20
IUPAC NameN-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4-dihydroisoindol-4-yl]methyl]heptanamide
SMILESCCCCCCC(=O)NCC1C=CC=C2C(=O)N(C3CCC(=O)NC3=O)C(=O)C21
InChIInChI=1S/C21H27N3O5/c1-2-3-4-5-9-16(25)22-12-13-7-6-8-14-18(13)21(29)24(20(14)28)15-10-11-17(26)23-19(15)27/h6-8,13,15,18H,2-5,9-12H2,1H3,(H,22,25)(H,23,26,27)
InChIKeyLJYIEXHYFIOXTE-UHFFFAOYSA-N
XLogP0.98
TPSA112.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4-dihydroisoindol-4-yl]methyl]heptanamide with MolForge

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Related Compounds

2-[[(2S,3R)-5,5-difluoro-3-methylpiperidin-2-yl]methyl]-3a,4-dihydroisoindole-1,3-dione
CID 141738647
(E)-3-[(5Z,7Z)-7-ethyl-3,4-dihydro-2H-stibonin-8-yl]-N-[1-[4-(4-fluorocyclohexa-2,4-dien-1-yl)-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]propan-2-yl]-2-methylprop-2-enamide
CID 144647345
2-(2,6-Dioxopiperidin-3-yl)-5-fluoro-3a,4-dihydroisoindole-1,3-dione
CID 155677796
2-(2,6-Dioxopiperidin-3-yl)-4-fluoro-3a,4-dihydroisoindole-1,3-dione
CID 163512365
4-[[[(3aS)-2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3a,4-dihydro-3H-isoindol-4-yl]amino]methyl]-3-fluorobicyclo[4.1.0]hepta-2,4-diene-2-carboxamide
CID 166797565
2-(2,6-Dioxopiperidin-3-yl)-7-fluoro-3a,4-dihydroisoindole-1,3-dione
CID 169634189
2-cyclohexyl-N-[(Z)-4-[1-(2,6-dioxopiperidin-3-yl)-5-oxo-2H-pyrrol-4-yl]-2-methylidenebut-3-enyl]-2,2-difluoroacetamide
CID 170311892
N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-6,7-dihydro-3H-isoindol-5-yl]methyl]-2,2-difluoro-2-(4-methylcyclohexyl)acetamide
CID 170314200
2-(2,6-Dioxopiperidin-3-yl)-5,6-difluoro-3a,4-dihydroisoindole-1,3-dione
CID 176170051
N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3a,4-dihydro-3H-isoindol-5-yl]methyl]-6-(trifluoromethyl)cyclohexa-1,2,5-triene-1-carboxamide
CID 176541740
2-(2,6-Dioxopiperidin-3-yl)-6-fluoro-3a,4-dihydroisoindole-1,3-dione
CID 176695473
2-(2,6-Dioxopiperidin-3-yl)-5-fluoro-6-methyl-5,6-dihydroisoindole-1,3-dione
CID 172616722

Frequently Asked Questions

What is the IUPAC name of N-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4-dihydroisoindol-4-yl]methyl]heptanamide?
The IUPAC name of N-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4-dihydroisoindol-4-yl]methyl]heptanamide (CID 141245438) is N-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4-dihydroisoindol-4-yl]methyl]heptanamide.
What is the SMILES notation for N-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4-dihydroisoindol-4-yl]methyl]heptanamide?
The canonical SMILES for N-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4-dihydroisoindol-4-yl]methyl]heptanamide is CCCCCCC(=O)NCC1C=CC=C2C(=O)N(C3CCC(=O)NC3=O)C(=O)C21.
What is the InChIKey of N-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4-dihydroisoindol-4-yl]methyl]heptanamide?
The InChIKey is LJYIEXHYFIOXTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O5/c1-2-3-4-5-9-16(25)22-12-13-7-6-8-14-18(13)21(29)24(20(14)28)15-10-11-17(26)23-19(15)27/h6-8,13,15,18H,2-5,9-12H2,1H3,(H,22,25)(H,23,26,27).
What are the key properties of N-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4-dihydroisoindol-4-yl]methyl]heptanamide?
N-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4-dihydroisoindol-4-yl]methyl]heptanamide has a molecular weight of 401.46 g/mol, XLogP of 0.98, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4-dihydroisoindol-4-yl]methyl]heptanamide is sourced from PubChem (CID 141245438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).