6-[6-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)hexyl]-2-(nitrosomethyl)pyridin-3-ol

C29H35N3O4 — CID 91928559

About 6-[6-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)hexyl]-2-(nitrosomethyl)pyridin-3-ol

6-[6-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)hexyl]-2-(nitrosomethyl)pyridin-3-ol (PubChem CID 91928559) has the molecular formula C29H35N3O4 and a molecular weight of 489.62 g/mol. Its IUPAC name is 6-[6-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)hexyl]-2-(nitrosomethyl)pyridin-3-ol.

Molecular Properties

• Compound Name: 6-[6-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)hexyl]-2-(nitrosomethyl)pyridin-3-ol
• PubChem CID: 91928559
• Molecular Formula: C29H35N3O4
• Molecular Weight: 489.62 g/mol
• Exact Mass: 489.26
• IUPAC Name: 6-[6-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)hexyl]-2-(nitrosomethyl)pyridin-3-ol
• SMILES: COc1cc2c(cc1OC)C(c1ccccc1)N(CCCCCCc1ccc(O)c(CN=O)n1)CC2
• InChI: InChI=1S/C29H35N3O4/c1-35-27-18-22-15-17-32(29(21-10-6-5-7-11-21)24(22)19-28(27)36-2)16-9-4-3-8-12-23-13-14-26(33)25(31-23)20-30-34/h5-7,10-11,13-14,18-19,29,33H,3-4,8-9,12,15-17,20H2,1-2H3
• InChIKey: XTGYTRCSFNVVTF-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 84.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.62
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[6-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)hexyl]-2-(nitrosomethyl)pyridin-3-ol?

The IUPAC name of 6-[6-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)hexyl]-2-(nitrosomethyl)pyridin-3-ol (CID 91928559) is 6-[6-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)hexyl]-2-(nitrosomethyl)pyridin-3-ol.

What is the SMILES notation for 6-[6-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)hexyl]-2-(nitrosomethyl)pyridin-3-ol?

The canonical SMILES for 6-[6-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)hexyl]-2-(nitrosomethyl)pyridin-3-ol is COc1cc2c(cc1OC)C(c1ccccc1)N(CCCCCCc1ccc(O)c(CN=O)n1)CC2.

What is the InChIKey of 6-[6-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)hexyl]-2-(nitrosomethyl)pyridin-3-ol?

The InChIKey is XTGYTRCSFNVVTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N3O4/c1-35-27-18-22-15-17-32(29(21-10-6-5-7-11-21)24(22)19-28(27)36-2)16-9-4-3-8-12-23-13-14-26(33)25(31-23)20-30-34/h5-7,10-11,13-14,18-19,29,33H,3-4,8-9,12,15-17,20H2,1-2H3.

What are the key properties of 6-[6-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)hexyl]-2-(nitrosomethyl)pyridin-3-ol?

6-[6-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)hexyl]-2-(nitrosomethyl)pyridin-3-ol has a molecular weight of 489.62 g/mol, XLogP of 5.82, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[6-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)hexyl]-2-(nitrosomethyl)pyridin-3-ol is sourced from PubChem (CID 91928559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).