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

C21H24N2O3 — CID 98304893

IUPAC(3R)-3-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-N-ethyl-3-phenylpropanamide
SMILESCCNC(=O)C[C@H](c1ccccc1)N1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C=C[C@H]2CC1
InChIInChI=1S/C21H24N2O3/c1-2-22-17(24)12-16(13-6-4-3-5-7-13)23-20(25)18-14-8-9-15(11-10-14)19(18)21(23)26/h3-9,14-16,18-19H,2,10-12H2,1H3,(H,22,24)/t14-,15-,16+,18-,19+/m0/s1
InChIKeyUSQNZWKTHWWRND-MQOOWTBDSA-N
MW352.43 g/mol
LogP2.45
Rot. Bonds5

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

(3R)-3-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-N-ethyl-3-phenylpropanamide (PubChem CID 98304893) has the molecular formula C21H24N2O3 and a molecular weight of 352.43 g/mol. Its IUPAC name is (3R)-3-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-N-ethyl-3-phenylpropanamide.

Molecular Properties

Compound Name(3R)-3-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-N-ethyl-3-phenylpropanamide
PubChem CID98304893
Molecular FormulaC21H24N2O3
Molecular Weight352.43 g/mol
Exact Mass352.18
IUPAC Name(3R)-3-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-N-ethyl-3-phenylpropanamide
SMILESCCNC(=O)C[C@H](c1ccccc1)N1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C=C[C@H]2CC1
InChIInChI=1S/C21H24N2O3/c1-2-22-17(24)12-16(13-6-4-3-5-7-13)23-20(25)18-14-8-9-15(11-10-14)19(18)21(23)26/h3-9,14-16,18-19H,2,10-12H2,1H3,(H,22,24)/t14-,15-,16+,18-,19+/m0/s1
InChIKeyUSQNZWKTHWWRND-MQOOWTBDSA-N
XLogP2.45
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 52.45
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)-3-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-N-ethyl-3-phenylpropanamide 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

(3S)-N-benzyl-3-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-3-phenylpropanamide
CID 98304908
(3S)-3-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-N,N-diethyl-3-phenylpropanamide
CID 98304900
N-cyclohexyl-3-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)-3-phenylpropanamide
CID 53276634
(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
(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
(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
(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
(3R)-3-[(1R,2R,6R,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 129450244
(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
(1R,2S,6R,7R)-4-[(1R)-3-morpholin-4-yl-3-oxo-1-phenylpropyl]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 98304912
(2S)-2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-N-ethyl-3-phenylpropanamide
CID 129450259
(3R)-3-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-phenylpropanamide
CID 98146835

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-N-ethyl-3-phenylpropanamide?
The IUPAC name of (3R)-3-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-N-ethyl-3-phenylpropanamide (CID 98304893) is (3R)-3-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-N-ethyl-3-phenylpropanamide.
What is the SMILES notation for (3R)-3-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-N-ethyl-3-phenylpropanamide?
The canonical SMILES for (3R)-3-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-N-ethyl-3-phenylpropanamide is CCNC(=O)C[C@H](c1ccccc1)N1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C=C[C@H]2CC1.
What is the InChIKey of (3R)-3-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-N-ethyl-3-phenylpropanamide?
The InChIKey is USQNZWKTHWWRND-MQOOWTBDSA-N. The full InChI is InChI=1S/C21H24N2O3/c1-2-22-17(24)12-16(13-6-4-3-5-7-13)23-20(25)18-14-8-9-15(11-10-14)19(18)21(23)26/h3-9,14-16,18-19H,2,10-12H2,1H3,(H,22,24)/t14-,15-,16+,18-,19+/m0/s1.
What are the key properties of (3R)-3-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-N-ethyl-3-phenylpropanamide?
(3R)-3-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-N-ethyl-3-phenylpropanamide has a molecular weight of 352.43 g/mol, XLogP of 2.45, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-N-ethyl-3-phenylpropanamide is sourced from PubChem (CID 98304893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).