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

C38H28N6O4 — CID 124775769

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

(1R,2R,6R,7R)-4-[2-[4-[6-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazol-5-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 124775769) has the molecular formula C38H28N6O4 and a molecular weight of 632.68 g/mol. Its IUPAC name is (1R,2R,6R,7R)-4-[2-[4-[6-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazol-5-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

• Compound Name: (1R,2R,6R,7R)-4-[2-[4-[6-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazol-5-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
• PubChem CID: 124775769
• Molecular Formula: C38H28N6O4
• Molecular Weight: 632.68 g/mol
• Exact Mass: 632.22
• IUPAC Name: (1R,2R,6R,7R)-4-[2-[4-[6-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazol-5-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
• SMILES: O=C1[C@@H]2[C@H](C(=O)N1c1ccc3nc(-c4ccc(-c5nc6ccc(N7C(=O)[C@H]8[C@H](C7=O)[C@H]7C=C[C@H]8C7)cc6[nH]5)cc4)[nH]c3c1)[C@H]1C=C[C@H]2C1
• InChI: InChI=1S/C38H28N6O4/c45-35-29-19-5-6-20(13-19)30(29)36(46)43(35)23-9-11-25-27(15-23)41-33(39-25)17-1-2-18(4-3-17)34-40-26-12-10-24(16-28(26)42-34)44-37(47)31-21-7-8-22(14-21)32(31)38(44)48/h1-12,15-16,19-22,29-32H,13-14H2,(H,39,41)(H,40,42)/t19-,20-,21-,22-,29-,30+,31+,32+/m0/s1
• InChIKey: JKAOKZQKTYDRHR-BTJUWQAJSA-N
• XLogP: 5.40
• TPSA: 132.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.68
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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

The IUPAC name of (1R,2R,6R,7R)-4-[2-[4-[6-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazol-5-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 124775769) is (1R,2R,6R,7R)-4-[2-[4-[6-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazol-5-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

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

The canonical SMILES for (1R,2R,6R,7R)-4-[2-[4-[6-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazol-5-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is O=C1[C@@H]2[C@H](C(=O)N1c1ccc3nc(-c4ccc(-c5nc6ccc(N7C(=O)[C@H]8[C@H](C7=O)[C@H]7C=C[C@H]8C7)cc6[nH]5)cc4)[nH]c3c1)[C@H]1C=C[C@H]2C1.

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

The InChIKey is JKAOKZQKTYDRHR-BTJUWQAJSA-N. The full InChI is InChI=1S/C38H28N6O4/c45-35-29-19-5-6-20(13-19)30(29)36(46)43(35)23-9-11-25-27(15-23)41-33(39-25)17-1-2-18(4-3-17)34-40-26-12-10-24(16-28(26)42-34)44-37(47)31-21-7-8-22(14-21)32(31)38(44)48/h1-12,15-16,19-22,29-32H,13-14H2,(H,39,41)(H,40,42)/t19-,20-,21-,22-,29-,30+,31+,32+/m0/s1.

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

(1R,2R,6R,7R)-4-[2-[4-[6-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazol-5-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 632.68 g/mol, XLogP of 5.40, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R,6R,7R)-4-[2-[4-[6-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazol-5-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 124775769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).