2-(2,6-dioxopiperidin-3-yl)-7-(6-hydroxyhexylamino)-4-methyl-3a,4-dihydroisoindole-1,3-dione

C20H27N3O5 — CID 170109322

IUPAC2-(2,6-dioxopiperidin-3-yl)-7-(6-hydroxyhexylamino)-4-methyl-3a,4-dihydroisoindole-1,3-dione
SMILESCC1C=CC(NCCCCCCO)=C2C(=O)N(C3CCC(=O)NC3=O)C(=O)C21
InChIInChI=1S/C20H27N3O5/c1-12-6-7-13(21-10-4-2-3-5-11-24)17-16(12)19(27)23(20(17)28)14-8-9-15(25)22-18(14)26/h6-7,12,14,16,21,24H,2-5,8-11H2,1H3,(H,22,25,26)
InChIKeyCOPIUZPTFQUIEB-UHFFFAOYSA-N
MW389.45 g/mol
LogP0.38
Rot. Bonds8

About 2-(2,6-dioxopiperidin-3-yl)-7-(6-hydroxyhexylamino)-4-methyl-3a,4-dihydroisoindole-1,3-dione

2-(2,6-dioxopiperidin-3-yl)-7-(6-hydroxyhexylamino)-4-methyl-3a,4-dihydroisoindole-1,3-dione (PubChem CID 170109322) has the molecular formula C20H27N3O5 and a molecular weight of 389.45 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-7-(6-hydroxyhexylamino)-4-methyl-3a,4-dihydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-(2,6-dioxopiperidin-3-yl)-7-(6-hydroxyhexylamino)-4-methyl-3a,4-dihydroisoindole-1,3-dione
PubChem CID170109322
Molecular FormulaC20H27N3O5
Molecular Weight389.45 g/mol
Exact Mass389.20
IUPAC Name2-(2,6-dioxopiperidin-3-yl)-7-(6-hydroxyhexylamino)-4-methyl-3a,4-dihydroisoindole-1,3-dione
SMILESCC1C=CC(NCCCCCCO)=C2C(=O)N(C3CCC(=O)NC3=O)C(=O)C21
InChIInChI=1S/C20H27N3O5/c1-12-6-7-13(21-10-4-2-3-5-11-24)17-16(12)19(27)23(20(17)28)14-8-9-15(25)22-18(14)26/h6-7,12,14,16,21,24H,2-5,8-11H2,1H3,(H,22,25,26)
InChIKeyCOPIUZPTFQUIEB-UHFFFAOYSA-N
XLogP0.38
TPSA115.81 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.45
LogP ≤ 50.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(2,6-dioxopiperidin-3-yl)-4-(6-hydroxyhexylamino)isoindole-1,3-dione
CID 138534322
methyl 9-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]nonanoate
CID 163374317
7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]heptanamide
CID 175446333
5-(14-aminotetradecylamino)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 169450048
5-(5-aminopentylamino)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 138562610
5-(9-aminononylamino)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 162482502
2-(2,6-dioxopiperidin-3-yl)-4-(6-oxoheptylamino)isoindole-1,3-dione;ethane
CID 170704031
5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-4H-isoquinolin-4-yl]amino]pentanoic acid
CID 175555486
10-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]decylcarbamic acid
CID 155011882
2-(2,6-dioxopiperidin-3-yl)-6-fluoro-4-(7-oxooctylamino)isoindole-1,3-dione
CID 170000243
16-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexadecanamide
CID 171853695
N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-6-hydroxyhexanamide
CID 155292112

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-7-(6-hydroxyhexylamino)-4-methyl-3a,4-dihydroisoindole-1,3-dione?
The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-7-(6-hydroxyhexylamino)-4-methyl-3a,4-dihydroisoindole-1,3-dione (CID 170109322) is 2-(2,6-dioxopiperidin-3-yl)-7-(6-hydroxyhexylamino)-4-methyl-3a,4-dihydroisoindole-1,3-dione.
What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-7-(6-hydroxyhexylamino)-4-methyl-3a,4-dihydroisoindole-1,3-dione?
The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-7-(6-hydroxyhexylamino)-4-methyl-3a,4-dihydroisoindole-1,3-dione is CC1C=CC(NCCCCCCO)=C2C(=O)N(C3CCC(=O)NC3=O)C(=O)C21.
What is the InChIKey of 2-(2,6-dioxopiperidin-3-yl)-7-(6-hydroxyhexylamino)-4-methyl-3a,4-dihydroisoindole-1,3-dione?
The InChIKey is COPIUZPTFQUIEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O5/c1-12-6-7-13(21-10-4-2-3-5-11-24)17-16(12)19(27)23(20(17)28)14-8-9-15(25)22-18(14)26/h6-7,12,14,16,21,24H,2-5,8-11H2,1H3,(H,22,25,26).
What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-7-(6-hydroxyhexylamino)-4-methyl-3a,4-dihydroisoindole-1,3-dione?
2-(2,6-dioxopiperidin-3-yl)-7-(6-hydroxyhexylamino)-4-methyl-3a,4-dihydroisoindole-1,3-dione has a molecular weight of 389.45 g/mol, XLogP of 0.38, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dioxopiperidin-3-yl)-7-(6-hydroxyhexylamino)-4-methyl-3a,4-dihydroisoindole-1,3-dione is sourced from PubChem (CID 170109322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).