2-tert-butyl-4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid

C23H27N3O5 — CID 138562678

IUPAC2-tert-butyl-4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid
SMILESCC(C)(C)C1CC(c2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)=CCN1C(=O)O
InChIInChI=1S/C23H27N3O5/c1-23(2,3)18-11-14(8-9-25(18)22(30)31)13-4-5-16-15(10-13)12-26(21(16)29)17-6-7-19(27)24-20(17)28/h4-5,8,10,17-18H,6-7,9,11-12H2,1-3H3,(H,30,31)(H,24,27,28)
InChIKeyITDOKXPDKVQVQK-UHFFFAOYSA-N
MW425.49 g/mol
LogP2.63
Rot. Bonds2

About 2-tert-butyl-4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid

2-tert-butyl-4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid (PubChem CID 138562678) has the molecular formula C23H27N3O5 and a molecular weight of 425.49 g/mol. Its IUPAC name is 2-tert-butyl-4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid.

Molecular Properties

Compound Name2-tert-butyl-4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid
PubChem CID138562678
Molecular FormulaC23H27N3O5
Molecular Weight425.49 g/mol
Exact Mass425.20
IUPAC Name2-tert-butyl-4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid
SMILESCC(C)(C)C1CC(c2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)=CCN1C(=O)O
InChIInChI=1S/C23H27N3O5/c1-23(2,3)18-11-14(8-9-25(18)22(30)31)13-4-5-16-15(10-13)12-26(21(16)29)17-6-7-19(27)24-20(17)28/h4-5,8,10,17-18H,6-7,9,11-12H2,1-3H3,(H,30,31)(H,24,27,28)
InChIKeyITDOKXPDKVQVQK-UHFFFAOYSA-N
XLogP2.63
TPSA107.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-3,3-diethyl-2,6-dihydropyridine-1-carboxylate
CID 177018212
N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-2,2-dimethylpropanamide
CID 176614145
3-[6-(2-methylphenyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167767771
3-(6-hydroxy-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 71517902
3-[6-(4-chlorobenzoyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 177251278
3-[3-oxo-6-[1-(1-phenylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 177017772
3-[6-(5-methyl-1H-pyrazol-3-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 162723744
3-[6-(2-methylpropanoyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 177251287
3-[6-(3-tert-butyl-4-methylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 162504374
3-[6-(6-methoxypyridazin-3-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;2,2,2-trifluoroacetic acid
CID 167764254
3-[6-[1-methyl-5-(4-methylphenyl)pyrazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171075676
3-[6-(2,5-dihydropyrrole-1-carbonyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 146150009

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid?
The IUPAC name of 2-tert-butyl-4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid (CID 138562678) is 2-tert-butyl-4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid.
What is the SMILES notation for 2-tert-butyl-4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid?
The canonical SMILES for 2-tert-butyl-4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid is CC(C)(C)C1CC(c2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)=CCN1C(=O)O.
What is the InChIKey of 2-tert-butyl-4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid?
The InChIKey is ITDOKXPDKVQVQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O5/c1-23(2,3)18-11-14(8-9-25(18)22(30)31)13-4-5-16-15(10-13)12-26(21(16)29)17-6-7-19(27)24-20(17)28/h4-5,8,10,17-18H,6-7,9,11-12H2,1-3H3,(H,30,31)(H,24,27,28).
What are the key properties of 2-tert-butyl-4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid?
2-tert-butyl-4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid has a molecular weight of 425.49 g/mol, XLogP of 2.63, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid is sourced from PubChem (CID 138562678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).