(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

C23H26N2O4 — CID 98304912

IUPAC(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
SMILESO=C(C[C@H](c1ccccc1)N1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C=C[C@H]2CC1)N1CCOCC1
InChIInChI=1S/C23H26N2O4/c26-19(24-10-12-29-13-11-24)14-18(15-4-2-1-3-5-15)25-22(27)20-16-6-7-17(9-8-16)21(20)23(25)28/h1-7,16-18,20-21H,8-14H2/t16-,17-,18+,20-,21+/m0/s1
InChIKeyZUKFQNODVVTIIS-GCGJSEPQSA-N
MW394.47 g/mol
LogP2.17
Rot. Bonds4

About (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

(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 (PubChem CID 98304912) has the molecular formula C23H26N2O4 and a molecular weight of 394.47 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID98304912
Molecular FormulaC23H26N2O4
Molecular Weight394.47 g/mol
Exact Mass394.19
IUPAC Name(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
SMILESO=C(C[C@H](c1ccccc1)N1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C=C[C@H]2CC1)N1CCOCC1
InChIInChI=1S/C23H26N2O4/c26-19(24-10-12-29-13-11-24)14-18(15-4-2-1-3-5-15)25-22(27)20-16-6-7-17(9-8-16)21(20)23(25)28/h1-7,16-18,20-21H,8-14H2/t16-,17-,18+,20-,21+/m0/s1
InChIKeyZUKFQNODVVTIIS-GCGJSEPQSA-N
XLogP2.17
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(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
(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
(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
(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
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,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-phenylpropanamide
CID 98146835
4-morpholin-4-yl-4-oxo-2-phenylbutanoic acid
CID 82133442
(1R,2S,6R,7R)-4-(3-morpholin-4-yl-3-oxopropyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 129450185
(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
(1R,2S,6S,7S)-4-[(2S)-1-morpholin-4-yl-1-oxo-3-phenylpropan-2-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 6549350
(3R)-3-(4-chlorophenyl)-1-morpholin-4-yl-3-phenylpropan-1-one
CID 26317426
3-anilino-1-morpholin-4-yl-3-phenylpropan-1-one
CID 13116197

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C(C[C@H](c1ccccc1)N1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C=C[C@H]2CC1)N1CCOCC1.
What is the InChIKey of (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?
The InChIKey is ZUKFQNODVVTIIS-GCGJSEPQSA-N. The full InChI is InChI=1S/C23H26N2O4/c26-19(24-10-12-29-13-11-24)14-18(15-4-2-1-3-5-15)25-22(27)20-16-6-7-17(9-8-16)21(20)23(25)28/h1-7,16-18,20-21H,8-14H2/t16-,17-,18+,20-,21+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 394.47 g/mol, XLogP of 2.17, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 98304912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).