3-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-hydroxy-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one

C26H35NO5 — CID 4966412

About 3-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-hydroxy-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one

3-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-hydroxy-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one (PubChem CID 4966412) has the molecular formula C26H35NO5 and a molecular weight of 441.57 g/mol. Its IUPAC name is 3-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-hydroxy-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one.

Molecular Properties

• Compound Name: 3-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-hydroxy-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one
• PubChem CID: 4966412
• Molecular Formula: C26H35NO5
• Molecular Weight: 441.57 g/mol
• Exact Mass: 441.25
• IUPAC Name: 3-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-hydroxy-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one
• SMILES: COc1cc2c(cc1OC)CN(CC1C(=O)OC3CC4=CCCC(C)C4(C)C(O)C31)CC2
• InChI: InChI=1S/C26H35NO5/c1-15-6-5-7-18-12-22-23(24(28)26(15,18)2)19(25(29)32-22)14-27-9-8-16-10-20(30-3)21(31-4)11-17(16)13-27/h7,10-11,15,19,22-24,28H,5-6,8-9,12-14H2,1-4H3
• InChIKey: ISOUOHQAGVPTID-UHFFFAOYSA-N
• XLogP: 3.35
• TPSA: 68.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.57
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-hydroxy-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one?

The IUPAC name of 3-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-hydroxy-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one (CID 4966412) is 3-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-hydroxy-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one.

What is the SMILES notation for 3-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-hydroxy-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one?

The canonical SMILES for 3-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-hydroxy-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one is COc1cc2c(cc1OC)CN(CC1C(=O)OC3CC4=CCCC(C)C4(C)C(O)C31)CC2.

What is the InChIKey of 3-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-hydroxy-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one?

The InChIKey is ISOUOHQAGVPTID-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35NO5/c1-15-6-5-7-18-12-22-23(24(28)26(15,18)2)19(25(29)32-22)14-27-9-8-16-10-20(30-3)21(31-4)11-17(16)13-27/h7,10-11,15,19,22-24,28H,5-6,8-9,12-14H2,1-4H3.

What are the key properties of 3-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-hydroxy-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one?

3-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-hydroxy-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one has a molecular weight of 441.57 g/mol, XLogP of 3.35, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-hydroxy-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one is sourced from PubChem (CID 4966412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).