[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl N-[4-methyl-3-(morpholin-4-ylmethyl)-5-(trifluoromethoxy)phenyl]carbamate

C28H29F3N4O7 — CID 164583927

IUPAC[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl N-[4-methyl-3-(morpholin-4-ylmethyl)-5-(trifluoromethoxy)phenyl]carbamate
SMILESCc1c(CN2CCOCC2)cc(NC(=O)OCc2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3)cc1OC(F)(F)F
InChIInChI=1S/C28H29F3N4O7/c1-16-19(13-34-6-8-40-9-7-34)11-20(12-23(16)42-28(29,30)31)32-27(39)41-15-17-2-3-18-14-35(26(38)21(18)10-17)22-4-5-24(36)33-25(22)37/h2-3,10-12,22H,4-9,13-15H2,1H3,(H,32,39)(H,33,36,37)
InChIKeyYDLUGQXGXGXYAE-UHFFFAOYSA-N
MW590.56 g/mol
LogP3.24
Rot. Bonds7

About [2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl N-[4-methyl-3-(morpholin-4-ylmethyl)-5-(trifluoromethoxy)phenyl]carbamate

[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl N-[4-methyl-3-(morpholin-4-ylmethyl)-5-(trifluoromethoxy)phenyl]carbamate (PubChem CID 164583927) has the molecular formula C28H29F3N4O7 and a molecular weight of 590.56 g/mol. Its IUPAC name is [2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl N-[4-methyl-3-(morpholin-4-ylmethyl)-5-(trifluoromethoxy)phenyl]carbamate.

Molecular Properties

Compound Name[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl N-[4-methyl-3-(morpholin-4-ylmethyl)-5-(trifluoromethoxy)phenyl]carbamate
PubChem CID164583927
Molecular FormulaC28H29F3N4O7
Molecular Weight590.56 g/mol
Exact Mass590.20
IUPAC Name[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl N-[4-methyl-3-(morpholin-4-ylmethyl)-5-(trifluoromethoxy)phenyl]carbamate
SMILESCc1c(CN2CCOCC2)cc(NC(=O)OCc2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3)cc1OC(F)(F)F
InChIInChI=1S/C28H29F3N4O7/c1-16-19(13-34-6-8-40-9-7-34)11-20(12-23(16)42-28(29,30)31)32-27(39)41-15-17-2-3-18-14-35(26(38)21(18)10-17)22-4-5-24(36)33-25(22)37/h2-3,10-12,22H,4-9,13-15H2,1H3,(H,32,39)(H,33,36,37)
InChIKeyYDLUGQXGXGXYAE-UHFFFAOYSA-N
XLogP3.24
TPSA126.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.56
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl N-[4-methyl-3-(morpholin-4-ylmethyl)-5-(trifluoromethoxy)phenyl]carbamate?
The IUPAC name of [2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl N-[4-methyl-3-(morpholin-4-ylmethyl)-5-(trifluoromethoxy)phenyl]carbamate (CID 164583927) is [2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl N-[4-methyl-3-(morpholin-4-ylmethyl)-5-(trifluoromethoxy)phenyl]carbamate.
What is the SMILES notation for [2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl N-[4-methyl-3-(morpholin-4-ylmethyl)-5-(trifluoromethoxy)phenyl]carbamate?
The canonical SMILES for [2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl N-[4-methyl-3-(morpholin-4-ylmethyl)-5-(trifluoromethoxy)phenyl]carbamate is Cc1c(CN2CCOCC2)cc(NC(=O)OCc2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3)cc1OC(F)(F)F.
What is the InChIKey of [2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl N-[4-methyl-3-(morpholin-4-ylmethyl)-5-(trifluoromethoxy)phenyl]carbamate?
The InChIKey is YDLUGQXGXGXYAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F3N4O7/c1-16-19(13-34-6-8-40-9-7-34)11-20(12-23(16)42-28(29,30)31)32-27(39)41-15-17-2-3-18-14-35(26(38)21(18)10-17)22-4-5-24(36)33-25(22)37/h2-3,10-12,22H,4-9,13-15H2,1H3,(H,32,39)(H,33,36,37).
What are the key properties of [2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl N-[4-methyl-3-(morpholin-4-ylmethyl)-5-(trifluoromethoxy)phenyl]carbamate?
[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl N-[4-methyl-3-(morpholin-4-ylmethyl)-5-(trifluoromethoxy)phenyl]carbamate has a molecular weight of 590.56 g/mol, XLogP of 3.24, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl N-[4-methyl-3-(morpholin-4-ylmethyl)-5-(trifluoromethoxy)phenyl]carbamate is sourced from PubChem (CID 164583927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).