(8R,13aS)-8-benzyl-12-bromo-3-(hydroxymethyl)-10-methoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-ol

C26H26BrNO3 — CID 118000362

About (8R,13aS)-8-benzyl-12-bromo-3-(hydroxymethyl)-10-methoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-ol

(8R,13aS)-8-benzyl-12-bromo-3-(hydroxymethyl)-10-methoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-ol (PubChem CID 118000362) has the molecular formula C26H26BrNO3 and a molecular weight of 480.40 g/mol. Its IUPAC name is (8R,13aS)-8-benzyl-12-bromo-3-(hydroxymethyl)-10-methoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-ol.

Molecular Properties

• Compound Name: (8R,13aS)-8-benzyl-12-bromo-3-(hydroxymethyl)-10-methoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-ol
• PubChem CID: 118000362
• Molecular Formula: C26H26BrNO3
• Molecular Weight: 480.40 g/mol
• Exact Mass: 479.11
• IUPAC Name: (8R,13aS)-8-benzyl-12-bromo-3-(hydroxymethyl)-10-methoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-ol
• SMILES: COc1cc(Br)c2c(c1O)[C@@H](Cc1ccccc1)N1CCc3cc(CO)ccc3[C@@H]1C2
• InChI: InChI=1S/C26H26BrNO3/c1-31-24-14-21(27)20-13-22-19-8-7-17(15-29)11-18(19)9-10-28(22)23(25(20)26(24)30)12-16-5-3-2-4-6-16/h2-8,11,14,22-23,29-30H,9-10,12-13,15H2,1H3/t22-,23+/m0/s1
• InChIKey: DCHHJSAZJGDFDT-XZOQPEGZSA-N
• XLogP: 5.09
• TPSA: 52.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.40
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (8R,13aS)-8-benzyl-12-bromo-3-(hydroxymethyl)-10-methoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-ol?

The IUPAC name of (8R,13aS)-8-benzyl-12-bromo-3-(hydroxymethyl)-10-methoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-ol (CID 118000362) is (8R,13aS)-8-benzyl-12-bromo-3-(hydroxymethyl)-10-methoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-ol.

What is the SMILES notation for (8R,13aS)-8-benzyl-12-bromo-3-(hydroxymethyl)-10-methoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-ol?

The canonical SMILES for (8R,13aS)-8-benzyl-12-bromo-3-(hydroxymethyl)-10-methoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-ol is COc1cc(Br)c2c(c1O)[C@@H](Cc1ccccc1)N1CCc3cc(CO)ccc3[C@@H]1C2.

What is the InChIKey of (8R,13aS)-8-benzyl-12-bromo-3-(hydroxymethyl)-10-methoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-ol?

The InChIKey is DCHHJSAZJGDFDT-XZOQPEGZSA-N. The full InChI is InChI=1S/C26H26BrNO3/c1-31-24-14-21(27)20-13-22-19-8-7-17(15-29)11-18(19)9-10-28(22)23(25(20)26(24)30)12-16-5-3-2-4-6-16/h2-8,11,14,22-23,29-30H,9-10,12-13,15H2,1H3/t22-,23+/m0/s1.

What are the key properties of (8R,13aS)-8-benzyl-12-bromo-3-(hydroxymethyl)-10-methoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-ol?

(8R,13aS)-8-benzyl-12-bromo-3-(hydroxymethyl)-10-methoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-ol has a molecular weight of 480.40 g/mol, XLogP of 5.09, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (8R,13aS)-8-benzyl-12-bromo-3-(hydroxymethyl)-10-methoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-ol is sourced from PubChem (CID 118000362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).