(1S,2R,6S,7R)-4-[6-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-2-pyridinyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C23H19N3O4 — CID 99721305

About (1S,2R,6S,7R)-4-[6-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-2-pyridinyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

(1S,2R,6S,7R)-4-[6-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-2-pyridinyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 99721305) has the molecular formula C23H19N3O4 and a molecular weight of 401.42 g/mol. Its IUPAC name is (1S,2R,6S,7R)-4-[6-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-2-pyridinyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

• Compound Name: (1S,2R,6S,7R)-4-[6-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-2-pyridinyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
• PubChem CID: 99721305
• Molecular Formula: C23H19N3O4
• Molecular Weight: 401.42 g/mol
• Exact Mass: 401.14
• IUPAC Name: (1S,2R,6S,7R)-4-[6-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-2-pyridinyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
• SMILES: O=C1[C@@H]2[C@@H](C(=O)N1c1cccc(N3C(=O)[C@@H]4[C@H](C3=O)[C@@H]3C=C[C@H]4C3)n1)[C@H]1C=C[C@@H]2C1
• InChI: InChI=1S/C23H19N3O4/c27-20-16-10-4-5-11(8-10)17(16)21(28)25(20)14-2-1-3-15(24-14)26-22(29)18-12-6-7-13(9-12)19(18)23(26)30/h1-7,10-13,16-19H,8-9H2/t10-,11+,12-,13+,16-,17-,18-,19+/m0/s1
• InChIKey: XUHBJVKFPCUALP-KYLZJMHBSA-N
• XLogP: 1.70
• TPSA: 87.65 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	401.42
LogP ≤ 5	1.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,2R,6S,7R)-4-[6-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-2-pyridinyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?

The IUPAC name of (1S,2R,6S,7R)-4-[6-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-2-pyridinyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 99721305) is (1S,2R,6S,7R)-4-[6-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-2-pyridinyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

What is the SMILES notation for (1S,2R,6S,7R)-4-[6-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-2-pyridinyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?

The canonical SMILES for (1S,2R,6S,7R)-4-[6-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-2-pyridinyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is O=C1[C@@H]2[C@@H](C(=O)N1c1cccc(N3C(=O)[C@@H]4[C@H](C3=O)[C@@H]3C=C[C@H]4C3)n1)[C@H]1C=C[C@@H]2C1.

What is the InChIKey of (1S,2R,6S,7R)-4-[6-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-2-pyridinyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?

The InChIKey is XUHBJVKFPCUALP-KYLZJMHBSA-N. The full InChI is InChI=1S/C23H19N3O4/c27-20-16-10-4-5-11(8-10)17(16)21(28)25(20)14-2-1-3-15(24-14)26-22(29)18-12-6-7-13(9-12)19(18)23(26)30/h1-7,10-13,16-19H,8-9H2/t10-,11+,12-,13+,16-,17-,18-,19+/m0/s1.

What are the key properties of (1S,2R,6S,7R)-4-[6-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-2-pyridinyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?

(1S,2R,6S,7R)-4-[6-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-2-pyridinyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 401.42 g/mol, XLogP of 1.70, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,6S,7R)-4-[6-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-2-pyridinyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 99721305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).