[acetyloxy-[4-[7-(1,3-dioxoisoindol-2-yl)heptyl]-2-pyridinyl]methyl] acetate

C25H28N2O6 — CID 67841467

IUPAC[acetyloxy-[4-[7-(1,3-dioxoisoindol-2-yl)heptyl]-2-pyridinyl]methyl] acetate
SMILESCC(=O)OC(OC(C)=O)c1cc(CCCCCCCN2C(=O)c3ccccc3C2=O)ccn1
InChIInChI=1S/C25H28N2O6/c1-17(28)32-25(33-18(2)29)22-16-19(13-14-26-22)10-6-4-3-5-9-15-27-23(30)20-11-7-8-12-21(20)24(27)31/h7-8,11-14,16,25H,3-6,9-10,15H2,1-2H3
InChIKeyGIIITGUQKFHCIV-UHFFFAOYSA-N
MW452.51 g/mol
LogP4.00
Rot. Bonds11

About [acetyloxy-[4-[7-(1,3-dioxoisoindol-2-yl)heptyl]-2-pyridinyl]methyl] acetate

[acetyloxy-[4-[7-(1,3-dioxoisoindol-2-yl)heptyl]-2-pyridinyl]methyl] acetate (PubChem CID 67841467) has the molecular formula C25H28N2O6 and a molecular weight of 452.51 g/mol. Its IUPAC name is [acetyloxy-[4-[7-(1,3-dioxoisoindol-2-yl)heptyl]-2-pyridinyl]methyl] acetate.

Molecular Properties

Compound Name[acetyloxy-[4-[7-(1,3-dioxoisoindol-2-yl)heptyl]-2-pyridinyl]methyl] acetate
PubChem CID67841467
Molecular FormulaC25H28N2O6
Molecular Weight452.51 g/mol
Exact Mass452.19
IUPAC Name[acetyloxy-[4-[7-(1,3-dioxoisoindol-2-yl)heptyl]-2-pyridinyl]methyl] acetate
SMILESCC(=O)OC(OC(C)=O)c1cc(CCCCCCCN2C(=O)c3ccccc3C2=O)ccn1
InChIInChI=1S/C25H28N2O6/c1-17(28)32-25(33-18(2)29)22-16-19(13-14-26-22)10-6-4-3-5-9-15-27-23(30)20-11-7-8-12-21(20)24(27)31/h7-8,11-14,16,25H,3-6,9-10,15H2,1-2H3
InChIKeyGIIITGUQKFHCIV-UHFFFAOYSA-N
XLogP4.00
TPSA102.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.51
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-(4-phenylbutyl)isoindole-1,3-dione
CID 10468831
2-(4-pyrimidin-2-ylbutyl)isoindole-1,3-dione
CID 70480156
2-(10-pyridin-3-yldecyl)isoindole-1,3-dione
CID 11394426
2-[5-(3-aminophenyl)pentyl]isoindole-1,3-dione
CID 122510336
2-[4-(1,3-dioxoisoindol-2-yl)(1,4-13C2)butyl]isoindole-1,3-dione
CID 10784038
2-[6-(4-bromophenyl)hexyl]isoindole-1,3-dione
CID 68789192
[1,3-dioxo-2-(4-phenylbutyl)isoindol-4-yl] acetate
CID 67846447
[(2R)-1-(1,3-dioxoisoindol-2-yl)propan-2-yl] acetate
CID 14714940
2-[11-[hydroxy(dimethoxy)silyl]undecyl]isoindole-1,3-dione
CID 58517396
2-(6-methoxyhexyl)isoindole-1,3-dione
CID 14947433
methyl (E)-5-[5-[4-(1,3-dioxoisoindol-2-yl)butyl]-2-pyridinyl]pent-4-enoate
CID 142133742
S-[5-(1,3-dioxoisoindol-2-yl)pentyl] ethanethioate
CID 87173921

Frequently Asked Questions

What is the IUPAC name of [acetyloxy-[4-[7-(1,3-dioxoisoindol-2-yl)heptyl]-2-pyridinyl]methyl] acetate?
The IUPAC name of [acetyloxy-[4-[7-(1,3-dioxoisoindol-2-yl)heptyl]-2-pyridinyl]methyl] acetate (CID 67841467) is [acetyloxy-[4-[7-(1,3-dioxoisoindol-2-yl)heptyl]-2-pyridinyl]methyl] acetate.
What is the SMILES notation for [acetyloxy-[4-[7-(1,3-dioxoisoindol-2-yl)heptyl]-2-pyridinyl]methyl] acetate?
The canonical SMILES for [acetyloxy-[4-[7-(1,3-dioxoisoindol-2-yl)heptyl]-2-pyridinyl]methyl] acetate is CC(=O)OC(OC(C)=O)c1cc(CCCCCCCN2C(=O)c3ccccc3C2=O)ccn1.
What is the InChIKey of [acetyloxy-[4-[7-(1,3-dioxoisoindol-2-yl)heptyl]-2-pyridinyl]methyl] acetate?
The InChIKey is GIIITGUQKFHCIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O6/c1-17(28)32-25(33-18(2)29)22-16-19(13-14-26-22)10-6-4-3-5-9-15-27-23(30)20-11-7-8-12-21(20)24(27)31/h7-8,11-14,16,25H,3-6,9-10,15H2,1-2H3.
What are the key properties of [acetyloxy-[4-[7-(1,3-dioxoisoindol-2-yl)heptyl]-2-pyridinyl]methyl] acetate?
[acetyloxy-[4-[7-(1,3-dioxoisoindol-2-yl)heptyl]-2-pyridinyl]methyl] acetate has a molecular weight of 452.51 g/mol, XLogP of 4.00, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [acetyloxy-[4-[7-(1,3-dioxoisoindol-2-yl)heptyl]-2-pyridinyl]methyl] acetate is sourced from PubChem (CID 67841467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).