(2,3,9-tribenzoyloxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-10-yl) benzoate

C45H33NO8 — CID 45117763

About (2,3,9-tribenzoyloxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-10-yl) benzoate

(2,3,9-tribenzoyloxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-10-yl) benzoate (PubChem CID 45117763) has the molecular formula C45H33NO8 and a molecular weight of 715.76 g/mol. Its IUPAC name is (2,3,9-tribenzoyloxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-10-yl) benzoate.

Molecular Properties

• Compound Name: (2,3,9-tribenzoyloxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-10-yl) benzoate
• PubChem CID: 45117763
• Molecular Formula: C45H33NO8
• Molecular Weight: 715.76 g/mol
• Exact Mass: 715.22
• IUPAC Name: (2,3,9-tribenzoyloxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-10-yl) benzoate
• SMILES: O=C(Oc1cc2c(cc1OC(=O)c1ccccc1)C1Cc3ccc(OC(=O)c4ccccc4)c(OC(=O)c4ccccc4)c3CN1CC2)c1ccccc1
• InChI: InChI=1S/C45H33NO8/c47-42(29-13-5-1-6-14-29)51-38-22-21-33-25-37-35-27-40(53-44(49)31-17-9-3-10-18-31)39(52-43(48)30-15-7-2-8-16-30)26-34(35)23-24-46(37)28-36(33)41(38)54-45(50)32-19-11-4-12-20-32/h1-22,26-27,37H,23-25,28H2
• InChIKey: UZYNSFDHJIIRIO-UHFFFAOYSA-N
• XLogP: 8.22
• TPSA: 108.44 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	715.76
LogP ≤ 5	8.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2,3,9-tribenzoyloxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-10-yl) benzoate?

The IUPAC name of (2,3,9-tribenzoyloxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-10-yl) benzoate (CID 45117763) is (2,3,9-tribenzoyloxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-10-yl) benzoate.

What is the SMILES notation for (2,3,9-tribenzoyloxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-10-yl) benzoate?

The canonical SMILES for (2,3,9-tribenzoyloxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-10-yl) benzoate is O=C(Oc1cc2c(cc1OC(=O)c1ccccc1)C1Cc3ccc(OC(=O)c4ccccc4)c(OC(=O)c4ccccc4)c3CN1CC2)c1ccccc1.

What is the InChIKey of (2,3,9-tribenzoyloxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-10-yl) benzoate?

The InChIKey is UZYNSFDHJIIRIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H33NO8/c47-42(29-13-5-1-6-14-29)51-38-22-21-33-25-37-35-27-40(53-44(49)31-17-9-3-10-18-31)39(52-43(48)30-15-7-2-8-16-30)26-34(35)23-24-46(37)28-36(33)41(38)54-45(50)32-19-11-4-12-20-32/h1-22,26-27,37H,23-25,28H2.

What are the key properties of (2,3,9-tribenzoyloxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-10-yl) benzoate?

(2,3,9-tribenzoyloxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-10-yl) benzoate has a molecular weight of 715.76 g/mol, XLogP of 8.22, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2,3,9-tribenzoyloxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-10-yl) benzoate is sourced from PubChem (CID 45117763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).