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

C34H26N2O4 — CID 124774922

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

(1R,2R,6S,7R)-4-[3-[(E)-4-[3-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]but-1-en-3-ynyl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 124774922) has the molecular formula C34H26N2O4 and a molecular weight of 526.59 g/mol. Its IUPAC name is (1R,2R,6S,7R)-4-[3-[(E)-4-[3-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]but-1-en-3-ynyl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

• Compound Name: (1R,2R,6S,7R)-4-[3-[(E)-4-[3-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]but-1-en-3-ynyl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
• PubChem CID: 124774922
• Molecular Formula: C34H26N2O4
• Molecular Weight: 526.59 g/mol
• Exact Mass: 526.19
• IUPAC Name: (1R,2R,6S,7R)-4-[3-[(E)-4-[3-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]but-1-en-3-ynyl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
• SMILES: O=C1[C@@H]2[C@H](C(=O)N1c1cccc(/C=C/C#Cc3cccc(N4C(=O)[C@H]5[C@H](C4=O)[C@H]4C=C[C@H]5C4)c3)c1)[C@H]1C=C[C@H]2C1
• InChI: InChI=1S/C34H26N2O4/c37-31-27-21-11-12-22(17-21)28(27)32(38)35(31)25-9-3-7-19(15-25)5-1-2-6-20-8-4-10-26(16-20)36-33(39)29-23-13-14-24(18-23)30(29)34(36)40/h1,3-5,7-16,21-24,27-30H,17-18H2/b5-1+/t21-,22-,23-,24-,27-,28+,29+,30+/m0/s1
• InChIKey: QVGAILSNJAAGKK-WHPZHKIBSA-N
• XLogP: 4.37
• TPSA: 74.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.59
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (1R,2R,6S,7R)-4-[3-[(E)-4-[3-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]but-1-en-3-ynyl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 124774922) is (1R,2R,6S,7R)-4-[3-[(E)-4-[3-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]but-1-en-3-ynyl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

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

The canonical SMILES for (1R,2R,6S,7R)-4-[3-[(E)-4-[3-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]but-1-en-3-ynyl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is O=C1[C@@H]2[C@H](C(=O)N1c1cccc(/C=C/C#Cc3cccc(N4C(=O)[C@H]5[C@H](C4=O)[C@H]4C=C[C@H]5C4)c3)c1)[C@H]1C=C[C@H]2C1.

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

The InChIKey is QVGAILSNJAAGKK-WHPZHKIBSA-N. The full InChI is InChI=1S/C34H26N2O4/c37-31-27-21-11-12-22(17-21)28(27)32(38)35(31)25-9-3-7-19(15-25)5-1-2-6-20-8-4-10-26(16-20)36-33(39)29-23-13-14-24(18-23)30(29)34(36)40/h1,3-5,7-16,21-24,27-30H,17-18H2/b5-1+/t21-,22-,23-,24-,27-,28+,29+,30+/m0/s1.

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

(1R,2R,6S,7R)-4-[3-[(E)-4-[3-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]but-1-en-3-ynyl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 526.59 g/mol, XLogP of 4.37, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R,6S,7R)-4-[3-[(E)-4-[3-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]but-1-en-3-ynyl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 124774922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).