1-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]-N-methyl-N-pent-4-yn-2-yltriazole-4-carboxamide

C22H22N6O4 — CID 167951899

IUPAC1-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]-N-methyl-N-pent-4-yn-2-yltriazole-4-carboxamide
SMILESC#CCC(C)N(C)C(=O)c1cn(-c2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3)nn1
InChIInChI=1S/C22H22N6O4/c1-4-5-13(2)26(3)22(32)17-12-28(25-24-17)15-7-6-14-11-27(21(31)16(14)10-15)18-8-9-19(29)23-20(18)30/h1,6-7,10,12-13,18H,5,8-9,11H2,2-3H3,(H,23,29,30)
InChIKeyJQAKEVXCJVRFGK-UHFFFAOYSA-N
MW434.46 g/mol
LogP0.51
Rot. Bonds5

About 1-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]-N-methyl-N-pent-4-yn-2-yltriazole-4-carboxamide

1-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]-N-methyl-N-pent-4-yn-2-yltriazole-4-carboxamide (PubChem CID 167951899) has the molecular formula C22H22N6O4 and a molecular weight of 434.46 g/mol. Its IUPAC name is 1-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]-N-methyl-N-pent-4-yn-2-yltriazole-4-carboxamide.

Molecular Properties

Compound Name1-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]-N-methyl-N-pent-4-yn-2-yltriazole-4-carboxamide
PubChem CID167951899
Molecular FormulaC22H22N6O4
Molecular Weight434.46 g/mol
Exact Mass434.17
IUPAC Name1-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]-N-methyl-N-pent-4-yn-2-yltriazole-4-carboxamide
SMILESC#CCC(C)N(C)C(=O)c1cn(-c2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3)nn1
InChIInChI=1S/C22H22N6O4/c1-4-5-13(2)26(3)22(32)17-12-28(25-24-17)15-7-6-14-11-27(21(31)16(14)10-15)18-8-9-19(29)23-20(18)30/h1,6-7,10,12-13,18H,5,8-9,11H2,2-3H3,(H,23,29,30)
InChIKeyJQAKEVXCJVRFGK-UHFFFAOYSA-N
XLogP0.51
TPSA117.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.46
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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
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
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
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
1-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]-N-[(1R,2S,5S)-5-propan-2-yl-2-bicyclo[3.1.0]hexanyl]triazole-4-carboxamide
CID 167746602
3-[3-oxo-5-[4-(3-propan-2-yloxypiperidine-1-carbonyl)triazol-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167982946
3-[5-[4-(2,2-dimethylpropyl)triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 166418587
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-benzylazetidine-1-carbonyl)triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167819524
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

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]-N-methyl-N-pent-4-yn-2-yltriazole-4-carboxamide?
The IUPAC name of 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) is 1-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]-N-methyl-N-pent-4-yn-2-yltriazole-4-carboxamide.
What is the SMILES notation for 1-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]-N-methyl-N-pent-4-yn-2-yltriazole-4-carboxamide?
The canonical SMILES for 1-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]-N-methyl-N-pent-4-yn-2-yltriazole-4-carboxamide is C#CCC(C)N(C)C(=O)c1cn(-c2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3)nn1.
What is the InChIKey of 1-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]-N-methyl-N-pent-4-yn-2-yltriazole-4-carboxamide?
The InChIKey is JQAKEVXCJVRFGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O4/c1-4-5-13(2)26(3)22(32)17-12-28(25-24-17)15-7-6-14-11-27(21(31)16(14)10-15)18-8-9-19(29)23-20(18)30/h1,6-7,10,12-13,18H,5,8-9,11H2,2-3H3,(H,23,29,30).
What are the key properties of 1-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]-N-methyl-N-pent-4-yn-2-yltriazole-4-carboxamide?
1-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]-N-methyl-N-pent-4-yn-2-yltriazole-4-carboxamide has a molecular weight of 434.46 g/mol, XLogP of 0.51, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]-N-methyl-N-pent-4-yn-2-yltriazole-4-carboxamide is sourced from PubChem (CID 167951899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).