[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(3-methylimidazol-3-ium-1-yl)methanone

C25H30N3O5+ — CID 101334097

About [1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(3-methylimidazol-3-ium-1-yl)methanone

[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(3-methylimidazol-3-ium-1-yl)methanone (PubChem CID 101334097) has the molecular formula C25H30N3O5+ and a molecular weight of 452.53 g/mol. Its IUPAC name is [1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(3-methylimidazol-3-ium-1-yl)methanone.

Molecular Properties

• Compound Name: [1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(3-methylimidazol-3-ium-1-yl)methanone
• PubChem CID: 101334097
• Molecular Formula: C25H30N3O5+
• Molecular Weight: 452.53 g/mol
• Exact Mass: 452.22
• IUPAC Name: [1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(3-methylimidazol-3-ium-1-yl)methanone
• SMILES: COc1ccc(CC2c3cc(OC)c(OC)cc3CCN2C(=O)n2cc[n+](C)c2)cc1OC
• InChI: InChI=1S/C25H30N3O5/c1-26-10-11-27(16-26)25(29)28-9-8-18-14-23(32-4)24(33-5)15-19(18)20(28)12-17-6-7-21(30-2)22(13-17)31-3/h6-7,10-11,13-16,20H,8-9,12H2,1-5H3/q+1
• InChIKey: SBIMNLWRTAZXJI-UHFFFAOYSA-N
• XLogP: 3.16
• TPSA: 66.04 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.53
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(3-methylimidazol-3-ium-1-yl)methanone?

The IUPAC name of [1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(3-methylimidazol-3-ium-1-yl)methanone (CID 101334097) is [1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(3-methylimidazol-3-ium-1-yl)methanone.

What is the SMILES notation for [1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(3-methylimidazol-3-ium-1-yl)methanone?

The canonical SMILES for [1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(3-methylimidazol-3-ium-1-yl)methanone is COc1ccc(CC2c3cc(OC)c(OC)cc3CCN2C(=O)n2cc[n+](C)c2)cc1OC.

What is the InChIKey of [1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(3-methylimidazol-3-ium-1-yl)methanone?

The InChIKey is SBIMNLWRTAZXJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N3O5/c1-26-10-11-27(16-26)25(29)28-9-8-18-14-23(32-4)24(33-5)15-19(18)20(28)12-17-6-7-21(30-2)22(13-17)31-3/h6-7,10-11,13-16,20H,8-9,12H2,1-5H3/q+1.

What are the key properties of [1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(3-methylimidazol-3-ium-1-yl)methanone?

[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(3-methylimidazol-3-ium-1-yl)methanone has a molecular weight of 452.53 g/mol, XLogP of 3.16, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(3-methylimidazol-3-ium-1-yl)methanone is sourced from PubChem (CID 101334097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).