tert-butyl N-[[4-butoxy-2-(2,2-dimethylpropyl)-6-formyl-1-oxoisoquinolin-3-yl]methyl]carbamate

C25H36N2O5 — CID 22175856

About tert-butyl N-[[4-butoxy-2-(2,2-dimethylpropyl)-6-formyl-1-oxoisoquinolin-3-yl]methyl]carbamate

tert-butyl N-[[4-butoxy-2-(2,2-dimethylpropyl)-6-formyl-1-oxoisoquinolin-3-yl]methyl]carbamate (PubChem CID 22175856) has the molecular formula C25H36N2O5 and a molecular weight of 444.57 g/mol. Its IUPAC name is tert-butyl N-[[4-butoxy-2-(2,2-dimethylpropyl)-6-formyl-1-oxoisoquinolin-3-yl]methyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[4-butoxy-2-(2,2-dimethylpropyl)-6-formyl-1-oxoisoquinolin-3-yl]methyl]carbamate
• PubChem CID: 22175856
• Molecular Formula: C25H36N2O5
• Molecular Weight: 444.57 g/mol
• Exact Mass: 444.26
• IUPAC Name: tert-butyl N-[[4-butoxy-2-(2,2-dimethylpropyl)-6-formyl-1-oxoisoquinolin-3-yl]methyl]carbamate
• SMILES: CCCCOc1c(CNC(=O)OC(C)(C)C)n(CC(C)(C)C)c(=O)c2ccc(C=O)cc12
• InChI: InChI=1S/C25H36N2O5/c1-8-9-12-31-21-19-13-17(15-28)10-11-18(19)22(29)27(16-24(2,3)4)20(21)14-26-23(30)32-25(5,6)7/h10-11,13,15H,8-9,12,14,16H2,1-7H3,(H,26,30)
• InChIKey: PNUCVYCETKHCJO-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 86.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.57
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-butoxy-2-(2,2-dimethylpropyl)-6-formyl-1-oxoisoquinolin-3-yl]methyl]carbamate?

The IUPAC name of tert-butyl N-[[4-butoxy-2-(2,2-dimethylpropyl)-6-formyl-1-oxoisoquinolin-3-yl]methyl]carbamate (CID 22175856) is tert-butyl N-[[4-butoxy-2-(2,2-dimethylpropyl)-6-formyl-1-oxoisoquinolin-3-yl]methyl]carbamate.

What is the SMILES notation for tert-butyl N-[[4-butoxy-2-(2,2-dimethylpropyl)-6-formyl-1-oxoisoquinolin-3-yl]methyl]carbamate?

The canonical SMILES for tert-butyl N-[[4-butoxy-2-(2,2-dimethylpropyl)-6-formyl-1-oxoisoquinolin-3-yl]methyl]carbamate is CCCCOc1c(CNC(=O)OC(C)(C)C)n(CC(C)(C)C)c(=O)c2ccc(C=O)cc12.

What is the InChIKey of tert-butyl N-[[4-butoxy-2-(2,2-dimethylpropyl)-6-formyl-1-oxoisoquinolin-3-yl]methyl]carbamate?

The InChIKey is PNUCVYCETKHCJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N2O5/c1-8-9-12-31-21-19-13-17(15-28)10-11-18(19)22(29)27(16-24(2,3)4)20(21)14-26-23(30)32-25(5,6)7/h10-11,13,15H,8-9,12,14,16H2,1-7H3,(H,26,30).

What are the key properties of tert-butyl N-[[4-butoxy-2-(2,2-dimethylpropyl)-6-formyl-1-oxoisoquinolin-3-yl]methyl]carbamate?

tert-butyl N-[[4-butoxy-2-(2,2-dimethylpropyl)-6-formyl-1-oxoisoquinolin-3-yl]methyl]carbamate has a molecular weight of 444.57 g/mol, XLogP of 5.06, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[4-butoxy-2-(2,2-dimethylpropyl)-6-formyl-1-oxoisoquinolin-3-yl]methyl]carbamate is sourced from PubChem (CID 22175856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).