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

C27H28N2O3 — CID 129450089

IUPAC(3R)-N-(2,4-dimethylphenyl)-3-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-3-phenylpropanamide
SMILESCc1ccc(NC(=O)C[C@H](c2ccccc2)N2C(=O)[C@H]3[C@H](C2=O)[C@H]2C=C[C@H]3CC2)c(C)c1
InChIInChI=1S/C27H28N2O3/c1-16-8-13-21(17(2)14-16)28-23(30)15-22(18-6-4-3-5-7-18)29-26(31)24-19-9-10-20(12-11-19)25(24)27(29)32/h3-10,13-14,19-20,22,24-25H,11-12,15H2,1-2H3,(H,28,30)/t19-,20-,22+,24+,25+/m0/s1
InChIKeyALRGNXSQJQNUPL-YXGYYOJSSA-N
MW428.53 g/mol
LogP4.57
Rot. Bonds5

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

(3R)-N-(2,4-dimethylphenyl)-3-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-3-phenylpropanamide (PubChem CID 129450089) has the molecular formula C27H28N2O3 and a molecular weight of 428.53 g/mol. Its IUPAC name is (3R)-N-(2,4-dimethylphenyl)-3-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-3-phenylpropanamide.

Molecular Properties

Compound Name(3R)-N-(2,4-dimethylphenyl)-3-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-3-phenylpropanamide
PubChem CID129450089
Molecular FormulaC27H28N2O3
Molecular Weight428.53 g/mol
Exact Mass428.21
IUPAC Name(3R)-N-(2,4-dimethylphenyl)-3-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-3-phenylpropanamide
SMILESCc1ccc(NC(=O)C[C@H](c2ccccc2)N2C(=O)[C@H]3[C@H](C2=O)[C@H]2C=C[C@H]3CC2)c(C)c1
InChIInChI=1S/C27H28N2O3/c1-16-8-13-21(17(2)14-16)28-23(30)15-22(18-6-4-3-5-7-18)29-26(31)24-19-9-10-20(12-11-19)25(24)27(29)32/h3-10,13-14,19-20,22,24-25H,11-12,15H2,1-2H3,(H,28,30)/t19-,20-,22+,24+,25+/m0/s1
InChIKeyALRGNXSQJQNUPL-YXGYYOJSSA-N
XLogP4.57
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.53
LogP ≤ 54.57
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 (3R)-N-(2,4-dimethylphenyl)-3-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-3-phenylpropanamide with MolForge

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Related Compounds

(3R)-3-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-3-phenyl-N-pyridin-2-ylpropanamide
CID 98304977
(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
(3R)-3-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-3-phenyl-N-(1,3,4-thiadiazol-2-yl)propanamide
CID 98305014
N-cyclohexyl-3-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)-3-phenylpropanamide
CID 53276634
(3S)-3-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-3-phenyl-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)propanamide
CID 98305028
3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-(4-methylphenyl)-N-(2-nitrophenyl)propanamide
CID 54774921
3-amino-N-(2,4-dimethylphenyl)-3-phenylpropanamide
CID 24693280
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-phenylpropanamide
CID 50740504
(1R,2S,6S,7R)-4-[(1R)-3-oxo-1-phenyl-3-piperidin-1-ylpropyl]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 98304918
N-(2,4-dimethylphenyl)-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)butanamide
CID 19163985
1-(2,4-dimethylphenyl)-3-[2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]ethyl]urea
CID 100575776
N-[2-(2,4-dimethylanilino)-2-oxoethyl]-3,3-diphenylpropanamide
CID 112996368

Frequently Asked Questions

What is the IUPAC name of (3R)-N-(2,4-dimethylphenyl)-3-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-3-phenylpropanamide?
The IUPAC name of (3R)-N-(2,4-dimethylphenyl)-3-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-3-phenylpropanamide (CID 129450089) is (3R)-N-(2,4-dimethylphenyl)-3-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-3-phenylpropanamide.
What is the SMILES notation for (3R)-N-(2,4-dimethylphenyl)-3-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-3-phenylpropanamide?
The canonical SMILES for (3R)-N-(2,4-dimethylphenyl)-3-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-3-phenylpropanamide is Cc1ccc(NC(=O)C[C@H](c2ccccc2)N2C(=O)[C@H]3[C@H](C2=O)[C@H]2C=C[C@H]3CC2)c(C)c1.
What is the InChIKey of (3R)-N-(2,4-dimethylphenyl)-3-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-3-phenylpropanamide?
The InChIKey is ALRGNXSQJQNUPL-YXGYYOJSSA-N. The full InChI is InChI=1S/C27H28N2O3/c1-16-8-13-21(17(2)14-16)28-23(30)15-22(18-6-4-3-5-7-18)29-26(31)24-19-9-10-20(12-11-19)25(24)27(29)32/h3-10,13-14,19-20,22,24-25H,11-12,15H2,1-2H3,(H,28,30)/t19-,20-,22+,24+,25+/m0/s1.
What are the key properties of (3R)-N-(2,4-dimethylphenyl)-3-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-3-phenylpropanamide?
(3R)-N-(2,4-dimethylphenyl)-3-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-3-phenylpropanamide has a molecular weight of 428.53 g/mol, XLogP of 4.57, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-(2,4-dimethylphenyl)-3-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-3-phenylpropanamide is sourced from PubChem (CID 129450089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).