N-(2,6-diethylphenyl)-4-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzamide

C26H28N2O3 — CID 11947116

IUPACN-(2,6-diethylphenyl)-4-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzamide
SMILESCCc1cccc(CC)c1NC(=O)c1ccc(N2C(=O)[C@@H]3[C@@H]4CC[C@@H](C4)[C@@H]3C2=O)cc1
InChIInChI=1S/C26H28N2O3/c1-3-15-6-5-7-16(4-2)23(15)27-24(29)17-10-12-20(13-11-17)28-25(30)21-18-8-9-19(14-18)22(21)26(28)31/h5-7,10-13,18-19,21-22H,3-4,8-9,14H2,1-2H3,(H,27,29)/t18-,19+,21-,22+
InChIKeyDNEHCAZKSGYQJB-ZIEJVCCYSA-N
MW416.52 g/mol
LogP4.60
Rot. Bonds5

About N-(2,6-diethylphenyl)-4-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzamide

N-(2,6-diethylphenyl)-4-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzamide (PubChem CID 11947116) has the molecular formula C26H28N2O3 and a molecular weight of 416.52 g/mol. Its IUPAC name is N-(2,6-diethylphenyl)-4-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzamide.

Molecular Properties

Compound NameN-(2,6-diethylphenyl)-4-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzamide
PubChem CID11947116
Molecular FormulaC26H28N2O3
Molecular Weight416.52 g/mol
Exact Mass416.21
IUPAC NameN-(2,6-diethylphenyl)-4-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzamide
SMILESCCc1cccc(CC)c1NC(=O)c1ccc(N2C(=O)[C@@H]3[C@@H]4CC[C@@H](C4)[C@@H]3C2=O)cc1
InChIInChI=1S/C26H28N2O3/c1-3-15-6-5-7-16(4-2)23(15)27-24(29)17-10-12-20(13-11-17)28-25(30)21-18-8-9-19(14-18)22(21)26(28)31/h5-7,10-13,18-19,21-22H,3-4,8-9,14H2,1-2H3,(H,27,29)/t18-,19+,21-,22+
InChIKeyDNEHCAZKSGYQJB-ZIEJVCCYSA-N
XLogP4.60
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.52
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2,6-diethylphenyl)-4-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide
CID 21176041
4-[(3aS,5R,7aR)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(2,6-diethylphenyl)benzamide
CID 11947244
4-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(4-fluorophenyl)benzamide
CID 23309059
4-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(4-methoxyphenyl)benzamide
CID 56949897
N-benzyl-4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)benzamide
CID 2931769
N-(2,6-dimethylphenyl)-4-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)benzamide
CID 53276686
N-(2,6-dimethylphenyl)-4-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide
CID 7409758
4-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 3446292
4-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(2-ethylphenyl)benzamide
CID 51580623
3-O-[4-[[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)benzoyl]amino]phenyl] 1-O-(4-methylphenyl) benzene-1,3-dicarboxylate
CID 90192234
butyl 4-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate
CID 11881578
2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(2-ethylphenyl)benzamide
CID 18153941

Frequently Asked Questions

What is the IUPAC name of N-(2,6-diethylphenyl)-4-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzamide?
The IUPAC name of N-(2,6-diethylphenyl)-4-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzamide (CID 11947116) is N-(2,6-diethylphenyl)-4-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzamide.
What is the SMILES notation for N-(2,6-diethylphenyl)-4-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzamide?
The canonical SMILES for N-(2,6-diethylphenyl)-4-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzamide is CCc1cccc(CC)c1NC(=O)c1ccc(N2C(=O)[C@@H]3[C@@H]4CC[C@@H](C4)[C@@H]3C2=O)cc1.
What is the InChIKey of N-(2,6-diethylphenyl)-4-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzamide?
The InChIKey is DNEHCAZKSGYQJB-ZIEJVCCYSA-N. The full InChI is InChI=1S/C26H28N2O3/c1-3-15-6-5-7-16(4-2)23(15)27-24(29)17-10-12-20(13-11-17)28-25(30)21-18-8-9-19(14-18)22(21)26(28)31/h5-7,10-13,18-19,21-22H,3-4,8-9,14H2,1-2H3,(H,27,29)/t18-,19+,21-,22+.
What are the key properties of N-(2,6-diethylphenyl)-4-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzamide?
N-(2,6-diethylphenyl)-4-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzamide has a molecular weight of 416.52 g/mol, XLogP of 4.60, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-diethylphenyl)-4-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzamide is sourced from PubChem (CID 11947116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).