N-[[(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-1-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]triazole-4-carboxamide

C24H24N6O4 — CID 167924410

IUPACN-[[(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-1-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]triazole-4-carboxamide
SMILESO=C1CCC(N2Cc3ccc(-n4cc(C(=O)NC[C@@H]5C[C@H]6C=C[C@@H]5C6)nn4)cc3C2=O)C(=O)N1
InChIInChI=1S/C24H24N6O4/c31-21-6-5-20(23(33)26-21)29-11-15-3-4-17(9-18(15)24(29)34)30-12-19(27-28-30)22(32)25-10-16-8-13-1-2-14(16)7-13/h1-4,9,12-14,16,20H,5-8,10-11H2,(H,25,32)(H,26,31,33)/t13-,14+,16-,20?/m0/s1
InChIKeyOMAODWBFZNAAPA-RIGINYJASA-N
MW460.49 g/mol
LogP0.97
Rot. Bonds5

About N-[[(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-1-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]triazole-4-carboxamide

N-[[(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-1-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]triazole-4-carboxamide (PubChem CID 167924410) has the molecular formula C24H24N6O4 and a molecular weight of 460.49 g/mol. Its IUPAC name is N-[[(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-1-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]triazole-4-carboxamide.

Molecular Properties

Compound NameN-[[(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-1-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]triazole-4-carboxamide
PubChem CID167924410
Molecular FormulaC24H24N6O4
Molecular Weight460.49 g/mol
Exact Mass460.19
IUPAC NameN-[[(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-1-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]triazole-4-carboxamide
SMILESO=C1CCC(N2Cc3ccc(-n4cc(C(=O)NC[C@@H]5C[C@H]6C=C[C@@H]5C6)nn4)cc3C2=O)C(=O)N1
InChIInChI=1S/C24H24N6O4/c31-21-6-5-20(23(33)26-21)29-11-15-3-4-17(9-18(15)24(29)34)30-12-19(27-28-30)22(32)25-10-16-8-13-1-2-14(16)7-13/h1-4,9,12-14,16,20H,5-8,10-11H2,(H,25,32)(H,26,31,33)/t13-,14+,16-,20?/m0/s1
InChIKeyOMAODWBFZNAAPA-RIGINYJASA-N
XLogP0.97
TPSA126.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.49
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(2,3-dihydro-1H-indol-6-ylmethyl)-1-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]triazole-4-carboxamide
CID 167990087
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-(6-fluoro-2,3-dihydro-1H-inden-1-yl)triazole-4-carboxamide
CID 167938886
1-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]-N-(3-ethyl-5-fluoro-2-methylphenyl)triazole-4-carboxamide
CID 167796084
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
N-(2-carbamoyl-4-methylphenyl)-1-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]triazole-4-carboxamide
CID 167821903
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-(2,2-dimethylpropyl)triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 166418587
N-[(4-tert-butylphenyl)methyl]-1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]triazole-4-carboxamide
CID 166428190
N-(1-cyclobutyl-3-methylpyrazol-4-yl)-1-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]triazole-4-carboxamide
CID 167912534
1-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]-N-[2-(1,3-thiazol-2-yl)propan-2-yl]triazole-4-carboxamide
CID 167940979
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

Frequently Asked Questions

What is the IUPAC name of N-[[(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-1-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]triazole-4-carboxamide?
The IUPAC name of N-[[(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-1-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]triazole-4-carboxamide (CID 167924410) is N-[[(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-1-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]triazole-4-carboxamide.
What is the SMILES notation for N-[[(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-1-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]triazole-4-carboxamide?
The canonical SMILES for N-[[(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-1-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]triazole-4-carboxamide is O=C1CCC(N2Cc3ccc(-n4cc(C(=O)NC[C@@H]5C[C@H]6C=C[C@@H]5C6)nn4)cc3C2=O)C(=O)N1.
What is the InChIKey of N-[[(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-1-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]triazole-4-carboxamide?
The InChIKey is OMAODWBFZNAAPA-RIGINYJASA-N. The full InChI is InChI=1S/C24H24N6O4/c31-21-6-5-20(23(33)26-21)29-11-15-3-4-17(9-18(15)24(29)34)30-12-19(27-28-30)22(32)25-10-16-8-13-1-2-14(16)7-13/h1-4,9,12-14,16,20H,5-8,10-11H2,(H,25,32)(H,26,31,33)/t13-,14+,16-,20?/m0/s1.
What are the key properties of N-[[(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-1-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]triazole-4-carboxamide?
N-[[(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-1-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]triazole-4-carboxamide has a molecular weight of 460.49 g/mol, XLogP of 0.97, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-1-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]triazole-4-carboxamide is sourced from PubChem (CID 167924410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).