(13aR)-3,11-dimethoxy-2-phenylmethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-10-ol

C26H27NO4 — CID 129027030

About (13aR)-3,11-dimethoxy-2-phenylmethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-10-ol

(13aR)-3,11-dimethoxy-2-phenylmethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-10-ol (PubChem CID 129027030) has the molecular formula C26H27NO4 and a molecular weight of 417.51 g/mol. Its IUPAC name is (13aR)-3,11-dimethoxy-2-phenylmethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-10-ol.

Molecular Properties

• Compound Name: (13aR)-3,11-dimethoxy-2-phenylmethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-10-ol
• PubChem CID: 129027030
• Molecular Formula: C26H27NO4
• Molecular Weight: 417.51 g/mol
• Exact Mass: 417.19
• IUPAC Name: (13aR)-3,11-dimethoxy-2-phenylmethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-10-ol
• SMILES: COc1cc2c(cc1O)CN1CCc3cc(OC)c(OCc4ccccc4)cc3[C@H]1C2
• InChI: InChI=1S/C26H27NO4/c1-29-24-13-19-10-22-21-14-26(31-16-17-6-4-3-5-7-17)25(30-2)12-18(21)8-9-27(22)15-20(19)11-23(24)28/h3-7,11-14,22,28H,8-10,15-16H2,1-2H3/t22-/m1/s1
• InChIKey: WJUCGRDVAWKLQR-JOCHJYFZSA-N
• XLogP: 4.64
• TPSA: 51.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	417.51
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (13aR)-3,11-dimethoxy-2-phenylmethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-10-ol?

The IUPAC name of (13aR)-3,11-dimethoxy-2-phenylmethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-10-ol (CID 129027030) is (13aR)-3,11-dimethoxy-2-phenylmethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-10-ol.

What is the SMILES notation for (13aR)-3,11-dimethoxy-2-phenylmethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-10-ol?

The canonical SMILES for (13aR)-3,11-dimethoxy-2-phenylmethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-10-ol is COc1cc2c(cc1O)CN1CCc3cc(OC)c(OCc4ccccc4)cc3[C@H]1C2.

What is the InChIKey of (13aR)-3,11-dimethoxy-2-phenylmethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-10-ol?

The InChIKey is WJUCGRDVAWKLQR-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H27NO4/c1-29-24-13-19-10-22-21-14-26(31-16-17-6-4-3-5-7-17)25(30-2)12-18(21)8-9-27(22)15-20(19)11-23(24)28/h3-7,11-14,22,28H,8-10,15-16H2,1-2H3/t22-/m1/s1.

What are the key properties of (13aR)-3,11-dimethoxy-2-phenylmethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-10-ol?

(13aR)-3,11-dimethoxy-2-phenylmethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-10-ol has a molecular weight of 417.51 g/mol, XLogP of 4.64, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (13aR)-3,11-dimethoxy-2-phenylmethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-10-ol is sourced from PubChem (CID 129027030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).