N-(2,2-dimethyloxan-4-yl)-1-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]-N-methyltriazole-4-carboxamide

C24H28N6O5 — CID 167781074

IUPACN-(2,2-dimethyloxan-4-yl)-1-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]-N-methyltriazole-4-carboxamide
SMILESCN(C(=O)c1cn(-c2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3)nn1)C1CCOC(C)(C)C1
InChIInChI=1S/C24H28N6O5/c1-24(2)11-16(8-9-35-24)28(3)23(34)18-13-30(27-26-18)15-5-4-14-12-29(22(33)17(14)10-15)19-6-7-20(31)25-21(19)32/h4-5,10,13,16,19H,6-9,11-12H2,1-3H3,(H,25,31,32)
InChIKeyJCCCCHSLHRKNLN-UHFFFAOYSA-N
MW480.53 g/mol
LogP1.06
Rot. Bonds4

About N-(2,2-dimethyloxan-4-yl)-1-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]-N-methyltriazole-4-carboxamide

N-(2,2-dimethyloxan-4-yl)-1-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]-N-methyltriazole-4-carboxamide (PubChem CID 167781074) has the molecular formula C24H28N6O5 and a molecular weight of 480.53 g/mol. Its IUPAC name is N-(2,2-dimethyloxan-4-yl)-1-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]-N-methyltriazole-4-carboxamide.

Molecular Properties

Compound NameN-(2,2-dimethyloxan-4-yl)-1-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]-N-methyltriazole-4-carboxamide
PubChem CID167781074
Molecular FormulaC24H28N6O5
Molecular Weight480.53 g/mol
Exact Mass480.21
IUPAC NameN-(2,2-dimethyloxan-4-yl)-1-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]-N-methyltriazole-4-carboxamide
SMILESCN(C(=O)c1cn(-c2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3)nn1)C1CCOC(C)(C)C1
InChIInChI=1S/C24H28N6O5/c1-24(2)11-16(8-9-35-24)28(3)23(34)18-13-30(27-26-18)15-5-4-14-12-29(22(33)17(14)10-15)19-6-7-20(31)25-21(19)32/h4-5,10,13,16,19H,6-9,11-12H2,1-3H3,(H,25,31,32)
InChIKeyJCCCCHSLHRKNLN-UHFFFAOYSA-N
XLogP1.06
TPSA126.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.53
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-[5-[4-(1-methyl-2-oxa-6-azabicyclo[3.2.1]octane-6-carbonyl)triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167883987
1-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]-N-methyl-N-pent-4-yn-2-yltriazole-4-carboxamide
CID 167951899
1-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]-N-methyl-N-[(6-methyl-2-pyridinyl)methyl]triazole-4-carboxamide
CID 167871865
3-[5-[4-[4-(hydroxymethyl)-2,2,4-trimethylpyrrolidine-1-carbonyl]triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167918996
1-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]-N-[1-(4-hydroxyoxan-4-yl)ethyl]triazole-4-carboxamide
CID 167866102
3-[5-[4-[7-(difluoromethyl)-1,4-oxazepane-4-carbonyl]triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167803535
1-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]-N-[(1-hydroxy-3-methylcyclohexyl)methyl]triazole-4-carboxamide
CID 167908649
1-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]-N-(2-methylpropyl)-N-[(1-methylpyrazol-4-yl)methyl]triazole-4-carboxamide
CID 166428172
3-[3-oxo-5-[4-(3-oxo-5,7-dihydro-2H-pyrrolo[3,4-c]pyridazine-6-carbonyl)triazol-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167846726
3-[3-oxo-5-[4-(7-oxo-6,9-diazaspiro[4.5]decane-9-carbonyl)triazol-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167936051
3-[5-[4-(2,2-dimethylpropyl)triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 166418587
1-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]-N-(6-fluoro-2,3-dihydro-1H-inden-1-yl)triazole-4-carboxamide
CID 167938886

Frequently Asked Questions

What is the IUPAC name of N-(2,2-dimethyloxan-4-yl)-1-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]-N-methyltriazole-4-carboxamide?
The IUPAC name of N-(2,2-dimethyloxan-4-yl)-1-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]-N-methyltriazole-4-carboxamide (CID 167781074) is N-(2,2-dimethyloxan-4-yl)-1-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]-N-methyltriazole-4-carboxamide.
What is the SMILES notation for N-(2,2-dimethyloxan-4-yl)-1-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]-N-methyltriazole-4-carboxamide?
The canonical SMILES for N-(2,2-dimethyloxan-4-yl)-1-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]-N-methyltriazole-4-carboxamide is CN(C(=O)c1cn(-c2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3)nn1)C1CCOC(C)(C)C1.
What is the InChIKey of N-(2,2-dimethyloxan-4-yl)-1-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]-N-methyltriazole-4-carboxamide?
The InChIKey is JCCCCHSLHRKNLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N6O5/c1-24(2)11-16(8-9-35-24)28(3)23(34)18-13-30(27-26-18)15-5-4-14-12-29(22(33)17(14)10-15)19-6-7-20(31)25-21(19)32/h4-5,10,13,16,19H,6-9,11-12H2,1-3H3,(H,25,31,32).
What are the key properties of N-(2,2-dimethyloxan-4-yl)-1-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]-N-methyltriazole-4-carboxamide?
N-(2,2-dimethyloxan-4-yl)-1-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]-N-methyltriazole-4-carboxamide has a molecular weight of 480.53 g/mol, XLogP of 1.06, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-dimethyloxan-4-yl)-1-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]-N-methyltriazole-4-carboxamide is sourced from PubChem (CID 167781074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).