5-(6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)pentyl N-(4-methoxyphenyl)carbamate

C25H34N2O5 — CID 71660229

About 5-(6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)pentyl N-(4-methoxyphenyl)carbamate

5-(6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)pentyl N-(4-methoxyphenyl)carbamate (PubChem CID 71660229) has the molecular formula C25H34N2O5 and a molecular weight of 442.56 g/mol. Its IUPAC name is 5-(6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)pentyl N-(4-methoxyphenyl)carbamate.

Molecular Properties

• Compound Name: 5-(6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)pentyl N-(4-methoxyphenyl)carbamate
• PubChem CID: 71660229
• Molecular Formula: C25H34N2O5
• Molecular Weight: 442.56 g/mol
• Exact Mass: 442.25
• IUPAC Name: 5-(6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)pentyl N-(4-methoxyphenyl)carbamate
• SMILES: COc1ccc(NC(=O)OCCCCCC2c3cc(OC)c(OC)cc3CCN2C)cc1
• InChI: InChI=1S/C25H34N2O5/c1-27-14-13-18-16-23(30-3)24(31-4)17-21(18)22(27)8-6-5-7-15-32-25(28)26-19-9-11-20(29-2)12-10-19/h9-12,16-17,22H,5-8,13-15H2,1-4H3,(H,26,28)
• InChIKey: JCNCTIOJXWEAIO-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 69.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.56
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)pentyl N-(4-methoxyphenyl)carbamate?

The IUPAC name of 5-(6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)pentyl N-(4-methoxyphenyl)carbamate (CID 71660229) is 5-(6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)pentyl N-(4-methoxyphenyl)carbamate.

What is the SMILES notation for 5-(6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)pentyl N-(4-methoxyphenyl)carbamate?

The canonical SMILES for 5-(6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)pentyl N-(4-methoxyphenyl)carbamate is COc1ccc(NC(=O)OCCCCCC2c3cc(OC)c(OC)cc3CCN2C)cc1.

What is the InChIKey of 5-(6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)pentyl N-(4-methoxyphenyl)carbamate?

The InChIKey is JCNCTIOJXWEAIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N2O5/c1-27-14-13-18-16-23(30-3)24(31-4)17-21(18)22(27)8-6-5-7-15-32-25(28)26-19-9-11-20(29-2)12-10-19/h9-12,16-17,22H,5-8,13-15H2,1-4H3,(H,26,28).

What are the key properties of 5-(6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)pentyl N-(4-methoxyphenyl)carbamate?

5-(6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)pentyl N-(4-methoxyphenyl)carbamate has a molecular weight of 442.56 g/mol, XLogP of 5.05, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)pentyl N-(4-methoxyphenyl)carbamate is sourced from PubChem (CID 71660229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).