(2R)-N-(2,6-dimethylphenyl)-2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]butanamide

C22H26N2O3 — CID 98305227

IUPAC(2R)-N-(2,6-dimethylphenyl)-2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]butanamide
SMILESCC[C@H](C(=O)Nc1c(C)cccc1C)N1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2CC1
InChIInChI=1S/C22H26N2O3/c1-4-16(20(25)23-19-12(2)6-5-7-13(19)3)24-21(26)17-14-8-9-15(11-10-14)18(17)22(24)27/h5-9,14-18H,4,10-11H2,1-3H3,(H,23,25)/t14-,15-,16+,17-,18-/m0/s1
InChIKeyTUSRQYKVIVFMFW-JCECYMMASA-N
MW366.46 g/mol
LogP3.22
Rot. Bonds4

About (2R)-N-(2,6-dimethylphenyl)-2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]butanamide

(2R)-N-(2,6-dimethylphenyl)-2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]butanamide (PubChem CID 98305227) has the molecular formula C22H26N2O3 and a molecular weight of 366.46 g/mol. Its IUPAC name is (2R)-N-(2,6-dimethylphenyl)-2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]butanamide.

Molecular Properties

Compound Name(2R)-N-(2,6-dimethylphenyl)-2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]butanamide
PubChem CID98305227
Molecular FormulaC22H26N2O3
Molecular Weight366.46 g/mol
Exact Mass366.19
IUPAC Name(2R)-N-(2,6-dimethylphenyl)-2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]butanamide
SMILESCC[C@H](C(=O)Nc1c(C)cccc1C)N1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2CC1
InChIInChI=1S/C22H26N2O3/c1-4-16(20(25)23-19-12(2)6-5-7-13(19)3)24-21(26)17-14-8-9-15(11-10-14)18(17)22(24)27/h5-9,14-18H,4,10-11H2,1-3H3,(H,23,25)/t14-,15-,16+,17-,18-/m0/s1
InChIKeyTUSRQYKVIVFMFW-JCECYMMASA-N
XLogP3.22
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2R)-N-(2,6-dimethylphenyl)-2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]butanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2,6-dimethylphenyl)-2-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)-3-phenylpropanamide
CID 53276598
(2R)-N-(2,6-dimethylphenyl)-2-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]propanamide
CID 98304494
(2R)-2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-N-(3-methylphenyl)butanamide
CID 98305113
(2R)-N-(2,4-dimethylphenyl)-2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]butanamide
CID 129450258
(2R)-2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)butanamide
CID 129450295
(2R)-2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-N-(2-methyl-4-nitrophenyl)butanamide
CID 129450360
N-(2,6-dimethylphenyl)-2-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)acetamide
CID 53276734
1-(2,6-dimethylphenyl)-3-[(1S)-1-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-2-phenylethyl]urea
CID 98305587
N-(2,4-dimethylphenyl)-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)butanamide
CID 19163985
(2S)-2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-N-quinolin-6-ylbutanamide
CID 98305178
(2R)-2-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-N-(3-methylphenyl)-3-phenylpropanamide
CID 98304746
N-(2,6-dimethylphenyl)-4-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)benzamide
CID 53276686

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(2,6-dimethylphenyl)-2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]butanamide?
The IUPAC name of (2R)-N-(2,6-dimethylphenyl)-2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]butanamide (CID 98305227) is (2R)-N-(2,6-dimethylphenyl)-2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]butanamide.
What is the SMILES notation for (2R)-N-(2,6-dimethylphenyl)-2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]butanamide?
The canonical SMILES for (2R)-N-(2,6-dimethylphenyl)-2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]butanamide is CC[C@H](C(=O)Nc1c(C)cccc1C)N1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2CC1.
What is the InChIKey of (2R)-N-(2,6-dimethylphenyl)-2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]butanamide?
The InChIKey is TUSRQYKVIVFMFW-JCECYMMASA-N. The full InChI is InChI=1S/C22H26N2O3/c1-4-16(20(25)23-19-12(2)6-5-7-13(19)3)24-21(26)17-14-8-9-15(11-10-14)18(17)22(24)27/h5-9,14-18H,4,10-11H2,1-3H3,(H,23,25)/t14-,15-,16+,17-,18-/m0/s1.
What are the key properties of (2R)-N-(2,6-dimethylphenyl)-2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]butanamide?
(2R)-N-(2,6-dimethylphenyl)-2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]butanamide has a molecular weight of 366.46 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(2,6-dimethylphenyl)-2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]butanamide is sourced from PubChem (CID 98305227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).