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

C52H36N6O4 — CID 99686075

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

(1R,2R,6S,7R)-4-[2-[4-[6-[(1S,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-4-phenylquinazolin-2-yl]phenyl]-4-phenylquinazolin-6-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 99686075) has the molecular formula C52H36N6O4 and a molecular weight of 808.90 g/mol. Its IUPAC name is (1R,2R,6S,7R)-4-[2-[4-[6-[(1S,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-4-phenylquinazolin-2-yl]phenyl]-4-phenylquinazolin-6-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

• Compound Name: (1R,2R,6S,7R)-4-[2-[4-[6-[(1S,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-4-phenylquinazolin-2-yl]phenyl]-4-phenylquinazolin-6-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
• PubChem CID: 99686075
• Molecular Formula: C52H36N6O4
• Molecular Weight: 808.90 g/mol
• Exact Mass: 808.28
• IUPAC Name: (1R,2R,6S,7R)-4-[2-[4-[6-[(1S,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-4-phenylquinazolin-2-yl]phenyl]-4-phenylquinazolin-6-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(-c5nc(-c6ccccc6)c6cc(N7C(=O)[C@@H]8[C@H](C7=O)[C@H]7C=C[C@H]8C7)ccc6n5)cc4)nc(-c4ccccc4)c3c1)[C@H]1C=C[C@@H]2C1
• InChI: InChI=1S/C52H36N6O4/c59-49-41-31-15-16-32(23-31)42(41)50(60)57(49)35-19-21-39-37(25-35)45(27-7-3-1-4-8-27)55-47(53-39)29-11-13-30(14-12-29)48-54-40-22-20-36(26-38(40)46(56-48)28-9-5-2-6-10-28)58-51(61)43-33-17-18-34(24-33)44(43)52(58)62/h1-22,25-26,31-34,41-44H,23-24H2/t31-,32-,33-,34+,41-,42+,43-,44-/m0/s1
• InChIKey: MXGYEUOSSKDOII-ZAEJUKBRSA-N
• XLogP: 8.86
• TPSA: 126.32 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	808.90
LogP ≤ 5	8.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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

The IUPAC name of (1R,2R,6S,7R)-4-[2-[4-[6-[(1S,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-4-phenylquinazolin-2-yl]phenyl]-4-phenylquinazolin-6-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 99686075) is (1R,2R,6S,7R)-4-[2-[4-[6-[(1S,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-4-phenylquinazolin-2-yl]phenyl]-4-phenylquinazolin-6-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

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

The canonical SMILES for (1R,2R,6S,7R)-4-[2-[4-[6-[(1S,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-4-phenylquinazolin-2-yl]phenyl]-4-phenylquinazolin-6-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(-c5nc(-c6ccccc6)c6cc(N7C(=O)[C@@H]8[C@H](C7=O)[C@H]7C=C[C@H]8C7)ccc6n5)cc4)nc(-c4ccccc4)c3c1)[C@H]1C=C[C@@H]2C1.

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

The InChIKey is MXGYEUOSSKDOII-ZAEJUKBRSA-N. The full InChI is InChI=1S/C52H36N6O4/c59-49-41-31-15-16-32(23-31)42(41)50(60)57(49)35-19-21-39-37(25-35)45(27-7-3-1-4-8-27)55-47(53-39)29-11-13-30(14-12-29)48-54-40-22-20-36(26-38(40)46(56-48)28-9-5-2-6-10-28)58-51(61)43-33-17-18-34(24-33)44(43)52(58)62/h1-22,25-26,31-34,41-44H,23-24H2/t31-,32-,33-,34+,41-,42+,43-,44-/m0/s1.

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

(1R,2R,6S,7R)-4-[2-[4-[6-[(1S,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-4-phenylquinazolin-2-yl]phenyl]-4-phenylquinazolin-6-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 808.90 g/mol, XLogP of 8.86, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R,6S,7R)-4-[2-[4-[6-[(1S,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-4-phenylquinazolin-2-yl]phenyl]-4-phenylquinazolin-6-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 99686075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).