3-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-morpholin-4-ylpropanamide

C16H21N3O4 — CID 98182258

IUPAC3-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-morpholin-4-ylpropanamide
SMILESO=C(CCN1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C=C[C@H]2C1)NN1CCOCC1
InChIInChI=1S/C16H21N3O4/c20-12(17-18-5-7-23-8-6-18)3-4-19-15(21)13-10-1-2-11(9-10)14(13)16(19)22/h1-2,10-11,13-14H,3-9H2,(H,17,20)/t10-,11-,13-,14+/m0/s1
InChIKeyOWTNCXCOTHUJBL-AUZPSNTRSA-N
MW319.36 g/mol
LogP-0.45
Rot. Bonds4

About 3-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-morpholin-4-ylpropanamide

3-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-morpholin-4-ylpropanamide (PubChem CID 98182258) has the molecular formula C16H21N3O4 and a molecular weight of 319.36 g/mol. Its IUPAC name is 3-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-morpholin-4-ylpropanamide.

Molecular Properties

Compound Name3-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-morpholin-4-ylpropanamide
PubChem CID98182258
Molecular FormulaC16H21N3O4
Molecular Weight319.36 g/mol
Exact Mass319.15
IUPAC Name3-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-morpholin-4-ylpropanamide
SMILESO=C(CCN1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C=C[C@H]2C1)NN1CCOCC1
InChIInChI=1S/C16H21N3O4/c20-12(17-18-5-7-23-8-6-18)3-4-19-15(21)13-10-1-2-11(9-10)14(13)16(19)22/h1-2,10-11,13-14H,3-9H2,(H,17,20)/t10-,11-,13-,14+/m0/s1
InChIKeyOWTNCXCOTHUJBL-AUZPSNTRSA-N
XLogP-0.45
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 5-0.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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,7S)-4-(2-morpholin-4-ylethyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 6559550
3-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-[(2R)-2-(furan-2-yl)-2-morpholin-4-ylethyl]propanamide
CID 98485288
3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-ethylpropanamide
CID 19133844
N-(2,6-difluorophenyl)-3-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propanamide
CID 98394477
3-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propanoic acid
CID 7058670
(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
(1R,2R,6S,7R)-4-[4-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]butyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124719889
(1S,2R,6S,7R)-4-[2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 99722784
(1R,2R,6R,7S)-4-[2-[(1S,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 11860892
3-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propanamide
CID 6924586
3-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propanoate
CID 18390020
N-[(4-chlorophenyl)methyl]-3-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propanamide
CID 98367263

Frequently Asked Questions

What is the IUPAC name of 3-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-morpholin-4-ylpropanamide?
The IUPAC name of 3-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-morpholin-4-ylpropanamide (CID 98182258) is 3-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-morpholin-4-ylpropanamide.
What is the SMILES notation for 3-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-morpholin-4-ylpropanamide?
The canonical SMILES for 3-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-morpholin-4-ylpropanamide is O=C(CCN1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C=C[C@H]2C1)NN1CCOCC1.
What is the InChIKey of 3-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-morpholin-4-ylpropanamide?
The InChIKey is OWTNCXCOTHUJBL-AUZPSNTRSA-N. The full InChI is InChI=1S/C16H21N3O4/c20-12(17-18-5-7-23-8-6-18)3-4-19-15(21)13-10-1-2-11(9-10)14(13)16(19)22/h1-2,10-11,13-14H,3-9H2,(H,17,20)/t10-,11-,13-,14+/m0/s1.
What are the key properties of 3-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-morpholin-4-ylpropanamide?
3-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-morpholin-4-ylpropanamide has a molecular weight of 319.36 g/mol, XLogP of -0.45, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-morpholin-4-ylpropanamide is sourced from PubChem (CID 98182258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).