[2-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylamino]-3-oxoprop-1-ynyl]phenyl] 2-methylpropanoate

C27H25N3O6 — CID 167288645

IUPAC[2-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylamino]-3-oxoprop-1-ynyl]phenyl] 2-methylpropanoate
SMILESCC(C)C(=O)Oc1ccccc1C#CC(=O)NCc1ccc2c(c1)CN(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C27H25N3O6/c1-16(2)27(35)36-22-6-4-3-5-18(22)8-11-23(31)28-14-17-7-9-20-19(13-17)15-30(26(20)34)21-10-12-24(32)29-25(21)33/h3-7,9,13,16,21H,10,12,14-15H2,1-2H3,(H,28,31)(H,29,32,33)
InChIKeyWJMMHYINACTSQM-UHFFFAOYSA-N
MW487.51 g/mol
LogP1.68
Rot. Bonds5

About [2-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylamino]-3-oxoprop-1-ynyl]phenyl] 2-methylpropanoate

[2-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylamino]-3-oxoprop-1-ynyl]phenyl] 2-methylpropanoate (PubChem CID 167288645) has the molecular formula C27H25N3O6 and a molecular weight of 487.51 g/mol. Its IUPAC name is [2-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylamino]-3-oxoprop-1-ynyl]phenyl] 2-methylpropanoate.

Molecular Properties

Compound Name[2-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylamino]-3-oxoprop-1-ynyl]phenyl] 2-methylpropanoate
PubChem CID167288645
Molecular FormulaC27H25N3O6
Molecular Weight487.51 g/mol
Exact Mass487.17
IUPAC Name[2-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylamino]-3-oxoprop-1-ynyl]phenyl] 2-methylpropanoate
SMILESCC(C)C(=O)Oc1ccccc1C#CC(=O)NCc1ccc2c(c1)CN(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C27H25N3O6/c1-16(2)27(35)36-22-6-4-3-5-18(22)8-11-23(31)28-14-17-7-9-20-19(13-17)15-30(26(20)34)21-10-12-24(32)29-25(21)33/h3-7,9,13,16,21H,10,12,14-15H2,1-2H3,(H,28,31)(H,29,32,33)
InChIKeyWJMMHYINACTSQM-UHFFFAOYSA-N
XLogP1.68
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.51
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2,2-dimethylpropanoyloxymethyl 2-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylamino]-3-oxoprop-1-ynyl]benzoate
CID 167288630
N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-3-(4-phenylphenyl)prop-2-ynamide
CID 167288982
N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-3-(4-hydroxy-2-methylphenyl)prop-2-ynamide
CID 167288651
3-[4-(2,2-difluoroethyl)phenyl]-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]prop-2-ynamide
CID 167288498
N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-3-(4-hydroxy-2,6-dimethylphenyl)prop-2-ynamide
CID 167288623
3-(4,6-dichloro-3-pyridinyl)-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]prop-2-ynamide
CID 167288657
3-cyclopentyl-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]prop-2-ynamide
CID 167288650
[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylurea
CID 131740402
(2S)-2-amino-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-3-phenylpropanamide
CID 176805340
N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-3-imidazo[1,2-a]pyridin-6-ylprop-2-ynamide
CID 167288970
1-tert-butyl-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea
CID 44538828
N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-2-methyl-2-phenylpropanamide
CID 162670524

Frequently Asked Questions

What is the IUPAC name of [2-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylamino]-3-oxoprop-1-ynyl]phenyl] 2-methylpropanoate?
The IUPAC name of [2-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylamino]-3-oxoprop-1-ynyl]phenyl] 2-methylpropanoate (CID 167288645) is [2-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylamino]-3-oxoprop-1-ynyl]phenyl] 2-methylpropanoate.
What is the SMILES notation for [2-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylamino]-3-oxoprop-1-ynyl]phenyl] 2-methylpropanoate?
The canonical SMILES for [2-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylamino]-3-oxoprop-1-ynyl]phenyl] 2-methylpropanoate is CC(C)C(=O)Oc1ccccc1C#CC(=O)NCc1ccc2c(c1)CN(C1CCC(=O)NC1=O)C2=O.
What is the InChIKey of [2-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylamino]-3-oxoprop-1-ynyl]phenyl] 2-methylpropanoate?
The InChIKey is WJMMHYINACTSQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O6/c1-16(2)27(35)36-22-6-4-3-5-18(22)8-11-23(31)28-14-17-7-9-20-19(13-17)15-30(26(20)34)21-10-12-24(32)29-25(21)33/h3-7,9,13,16,21H,10,12,14-15H2,1-2H3,(H,28,31)(H,29,32,33).
What are the key properties of [2-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylamino]-3-oxoprop-1-ynyl]phenyl] 2-methylpropanoate?
[2-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylamino]-3-oxoprop-1-ynyl]phenyl] 2-methylpropanoate has a molecular weight of 487.51 g/mol, XLogP of 1.68, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylamino]-3-oxoprop-1-ynyl]phenyl] 2-methylpropanoate is sourced from PubChem (CID 167288645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).