2-(2,6-dioxopiperidin-3-yl)-5-[[6-[3-(N-methylanilino)azetidin-1-yl]-6-oxohexyl]amino]isoindole-1,3-dione

C29H33N5O5 — CID 166994273

IUPAC2-(2,6-dioxopiperidin-3-yl)-5-[[6-[3-(N-methylanilino)azetidin-1-yl]-6-oxohexyl]amino]isoindole-1,3-dione
SMILESCN(c1ccccc1)C1CN(C(=O)CCCCCNc2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3=O)C1
InChIInChI=1S/C29H33N5O5/c1-32(20-8-4-2-5-9-20)21-17-33(18-21)26(36)10-6-3-7-15-30-19-11-12-22-23(16-19)29(39)34(28(22)38)24-13-14-25(35)31-27(24)37/h2,4-5,8-9,11-12,16,21,24,30H,3,6-7,10,13-15,17-18H2,1H3,(H,31,35,37)
InChIKeyWIDKCTXJOOMFJU-UHFFFAOYSA-N
MW531.61 g/mol
LogP2.41
Rot. Bonds10

About 2-(2,6-dioxopiperidin-3-yl)-5-[[6-[3-(N-methylanilino)azetidin-1-yl]-6-oxohexyl]amino]isoindole-1,3-dione

2-(2,6-dioxopiperidin-3-yl)-5-[[6-[3-(N-methylanilino)azetidin-1-yl]-6-oxohexyl]amino]isoindole-1,3-dione (PubChem CID 166994273) has the molecular formula C29H33N5O5 and a molecular weight of 531.61 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-5-[[6-[3-(N-methylanilino)azetidin-1-yl]-6-oxohexyl]amino]isoindole-1,3-dione.

Molecular Properties

Compound Name2-(2,6-dioxopiperidin-3-yl)-5-[[6-[3-(N-methylanilino)azetidin-1-yl]-6-oxohexyl]amino]isoindole-1,3-dione
PubChem CID166994273
Molecular FormulaC29H33N5O5
Molecular Weight531.61 g/mol
Exact Mass531.25
IUPAC Name2-(2,6-dioxopiperidin-3-yl)-5-[[6-[3-(N-methylanilino)azetidin-1-yl]-6-oxohexyl]amino]isoindole-1,3-dione
SMILESCN(c1ccccc1)C1CN(C(=O)CCCCCNc2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3=O)C1
InChIInChI=1S/C29H33N5O5/c1-32(20-8-4-2-5-9-20)21-17-33(18-21)26(36)10-6-3-7-15-30-19-11-12-22-23(16-19)29(39)34(28(22)38)24-13-14-25(35)31-27(24)37/h2,4-5,8-9,11-12,16,21,24,30H,3,6-7,10,13-15,17-18H2,1H3,(H,31,35,37)
InChIKeyWIDKCTXJOOMFJU-UHFFFAOYSA-N
XLogP2.41
TPSA119.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.61
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]heptanamide
CID 175446333
methyl 9-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]nonanoate
CID 163374317
5-[[6-[4-(4-chlorophenyl)piperidin-1-yl]-6-oxohexyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 166993602
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
10-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]decyl carbamate
CID 175555570
5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]pentyl carbamate
CID 175555564
5-(3-aminopropylamino)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 150134441
2-(2,6-dioxopiperidin-3-yl)-5-[[6-oxo-6-[4-(4-piperidin-1-ylpyrazol-1-yl)piperidin-1-yl]hexyl]amino]isoindole-1,3-dione
CID 166993567
6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]hexoxy thiohypoiodite
CID 169150145
6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]hexyl 4-methylbenzenesulfonate
CID 162512411

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-5-[[6-[3-(N-methylanilino)azetidin-1-yl]-6-oxohexyl]amino]isoindole-1,3-dione?
The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-5-[[6-[3-(N-methylanilino)azetidin-1-yl]-6-oxohexyl]amino]isoindole-1,3-dione (CID 166994273) is 2-(2,6-dioxopiperidin-3-yl)-5-[[6-[3-(N-methylanilino)azetidin-1-yl]-6-oxohexyl]amino]isoindole-1,3-dione.
What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-5-[[6-[3-(N-methylanilino)azetidin-1-yl]-6-oxohexyl]amino]isoindole-1,3-dione?
The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-5-[[6-[3-(N-methylanilino)azetidin-1-yl]-6-oxohexyl]amino]isoindole-1,3-dione is CN(c1ccccc1)C1CN(C(=O)CCCCCNc2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3=O)C1.
What is the InChIKey of 2-(2,6-dioxopiperidin-3-yl)-5-[[6-[3-(N-methylanilino)azetidin-1-yl]-6-oxohexyl]amino]isoindole-1,3-dione?
The InChIKey is WIDKCTXJOOMFJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N5O5/c1-32(20-8-4-2-5-9-20)21-17-33(18-21)26(36)10-6-3-7-15-30-19-11-12-22-23(16-19)29(39)34(28(22)38)24-13-14-25(35)31-27(24)37/h2,4-5,8-9,11-12,16,21,24,30H,3,6-7,10,13-15,17-18H2,1H3,(H,31,35,37).
What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-5-[[6-[3-(N-methylanilino)azetidin-1-yl]-6-oxohexyl]amino]isoindole-1,3-dione?
2-(2,6-dioxopiperidin-3-yl)-5-[[6-[3-(N-methylanilino)azetidin-1-yl]-6-oxohexyl]amino]isoindole-1,3-dione has a molecular weight of 531.61 g/mol, XLogP of 2.41, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dioxopiperidin-3-yl)-5-[[6-[3-(N-methylanilino)azetidin-1-yl]-6-oxohexyl]amino]isoindole-1,3-dione is sourced from PubChem (CID 166994273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).