3,3-dimethylhexanoic acid;N-(2,6-dioxopiperidin-3-yl)-2-formyl-N-methyl-6-[(1-methyltriazol-4-yl)methylamino]benzamide

C26H36N6O6 — CID 166132572

IUPAC3,3-dimethylhexanoic acid;N-(2,6-dioxopiperidin-3-yl)-2-formyl-N-methyl-6-[(1-methyltriazol-4-yl)methylamino]benzamide
SMILESCCCC(C)(C)CC(=O)O.CN(C(=O)c1c(C=O)cccc1NCc1cn(C)nn1)C1CCC(=O)NC1=O
InChIInChI=1S/C18H20N6O4.C8H16O2/c1-23-9-12(21-22-23)8-19-13-5-3-4-11(10-25)16(13)18(28)24(2)14-6-7-15(26)20-17(14)27;1-4-5-8(2,3)6-7(9)10/h3-5,9-10,14,19H,6-8H2,1-2H3,(H,20,26,27);4-6H2,1-3H3,(H,9,10)
InChIKeyZRNRMPOPWVZAMC-UHFFFAOYSA-N
MW528.61 g/mol
LogP2.40
Rot. Bonds10

About 3,3-dimethylhexanoic acid;N-(2,6-dioxopiperidin-3-yl)-2-formyl-N-methyl-6-[(1-methyltriazol-4-yl)methylamino]benzamide

3,3-dimethylhexanoic acid;N-(2,6-dioxopiperidin-3-yl)-2-formyl-N-methyl-6-[(1-methyltriazol-4-yl)methylamino]benzamide (PubChem CID 166132572) has the molecular formula C26H36N6O6 and a molecular weight of 528.61 g/mol. Its IUPAC name is 3,3-dimethylhexanoic acid;N-(2,6-dioxopiperidin-3-yl)-2-formyl-N-methyl-6-[(1-methyltriazol-4-yl)methylamino]benzamide.

Molecular Properties

Compound Name3,3-dimethylhexanoic acid;N-(2,6-dioxopiperidin-3-yl)-2-formyl-N-methyl-6-[(1-methyltriazol-4-yl)methylamino]benzamide
PubChem CID166132572
Molecular FormulaC26H36N6O6
Molecular Weight528.61 g/mol
Exact Mass528.27
IUPAC Name3,3-dimethylhexanoic acid;N-(2,6-dioxopiperidin-3-yl)-2-formyl-N-methyl-6-[(1-methyltriazol-4-yl)methylamino]benzamide
SMILESCCCC(C)(C)CC(=O)O.CN(C(=O)c1c(C=O)cccc1NCc1cn(C)nn1)C1CCC(=O)NC1=O
InChIInChI=1S/C18H20N6O4.C8H16O2/c1-23-9-12(21-22-23)8-19-13-5-3-4-11(10-25)16(13)18(28)24(2)14-6-7-15(26)20-17(14)27;1-4-5-8(2,3)6-7(9)10/h3-5,9-10,14,19H,6-8H2,1-2H3,(H,20,26,27);4-6H2,1-3H3,(H,9,10)
InChIKeyZRNRMPOPWVZAMC-UHFFFAOYSA-N
XLogP2.40
TPSA163.59 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.61
LogP ≤ 52.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

N-(2,6-dioxopiperidin-3-yl)-2-formyl-N-methyl-6-(methylamino)benzamide;4-(piperazin-1-ylmethyl)benzaldehyde
CID 170979687
N-(2,6-dioxopiperidin-3-yl)-2-formyl-6-(5-hydroxypentyl)-N-methylbenzamide
CID 170109243
2-(4-aminobutoxy)-N-(2,6-dioxopiperidin-3-yl)-6-formyl-N-methylbenzamide;propane
CID 145229559
N-(2,6-dioxopiperidin-3-yl)-2-[[4-[(4-ethyl-4-methoxypiperidin-1-yl)methyl]phenyl]methylamino]-N,6-dimethylbenzamide
CID 170002613
N,N-dimethyl-2-[(1-methyltriazol-4-yl)methylamino]benzamide
CID 62755607
N-[2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-3-formylphenyl]propanamide;ethane
CID 153393794
N-(2,6-dioxopiperidin-3-yl)-2-formyl-N-methyl-3-(5-oxopentylamino)benzamide;methanol
CID 154690124
N-(2,6-dioxopiperidin-3-yl)-2-formyl-4-hydroxy-N-methylbenzamide
CID 142367681
2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-3-methylbenzaldehyde
CID 153393829
5-[4-[[4-[[2-[[(2,6-dioxopiperidin-3-yl)-formylamino]methyl]-3-methylanilino]methyl]phenyl]methyl]piperazin-1-yl]pentanoic acid
CID 174336036
6-(3-aminoprop-1-ynyl)-N-(2,6-dioxopiperidin-3-yl)-N-methylpyridine-2-carboxamide
CID 171808981
4-(azetidin-3-ylmethoxy)-N-(2,6-dioxopiperidin-3-yl)-2-formyl-N-methylbenzamide
CID 166694940

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethylhexanoic acid;N-(2,6-dioxopiperidin-3-yl)-2-formyl-N-methyl-6-[(1-methyltriazol-4-yl)methylamino]benzamide?
The IUPAC name of 3,3-dimethylhexanoic acid;N-(2,6-dioxopiperidin-3-yl)-2-formyl-N-methyl-6-[(1-methyltriazol-4-yl)methylamino]benzamide (CID 166132572) is 3,3-dimethylhexanoic acid;N-(2,6-dioxopiperidin-3-yl)-2-formyl-N-methyl-6-[(1-methyltriazol-4-yl)methylamino]benzamide.
What is the SMILES notation for 3,3-dimethylhexanoic acid;N-(2,6-dioxopiperidin-3-yl)-2-formyl-N-methyl-6-[(1-methyltriazol-4-yl)methylamino]benzamide?
The canonical SMILES for 3,3-dimethylhexanoic acid;N-(2,6-dioxopiperidin-3-yl)-2-formyl-N-methyl-6-[(1-methyltriazol-4-yl)methylamino]benzamide is CCCC(C)(C)CC(=O)O.CN(C(=O)c1c(C=O)cccc1NCc1cn(C)nn1)C1CCC(=O)NC1=O.
What is the InChIKey of 3,3-dimethylhexanoic acid;N-(2,6-dioxopiperidin-3-yl)-2-formyl-N-methyl-6-[(1-methyltriazol-4-yl)methylamino]benzamide?
The InChIKey is ZRNRMPOPWVZAMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6O4.C8H16O2/c1-23-9-12(21-22-23)8-19-13-5-3-4-11(10-25)16(13)18(28)24(2)14-6-7-15(26)20-17(14)27;1-4-5-8(2,3)6-7(9)10/h3-5,9-10,14,19H,6-8H2,1-2H3,(H,20,26,27);4-6H2,1-3H3,(H,9,10).
What are the key properties of 3,3-dimethylhexanoic acid;N-(2,6-dioxopiperidin-3-yl)-2-formyl-N-methyl-6-[(1-methyltriazol-4-yl)methylamino]benzamide?
3,3-dimethylhexanoic acid;N-(2,6-dioxopiperidin-3-yl)-2-formyl-N-methyl-6-[(1-methyltriazol-4-yl)methylamino]benzamide has a molecular weight of 528.61 g/mol, XLogP of 2.40, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethylhexanoic acid;N-(2,6-dioxopiperidin-3-yl)-2-formyl-N-methyl-6-[(1-methyltriazol-4-yl)methylamino]benzamide is sourced from PubChem (CID 166132572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).