tert-butyl N-[[4-butoxy-2-(2-methylpropyl)-1-oxo-6-(propanoylamino)isoquinolin-3-yl]methyl]carbamate

C26H39N3O5 — CID 22175299

About tert-butyl N-[[4-butoxy-2-(2-methylpropyl)-1-oxo-6-(propanoylamino)isoquinolin-3-yl]methyl]carbamate

tert-butyl N-[[4-butoxy-2-(2-methylpropyl)-1-oxo-6-(propanoylamino)isoquinolin-3-yl]methyl]carbamate (PubChem CID 22175299) has the molecular formula C26H39N3O5 and a molecular weight of 473.61 g/mol. Its IUPAC name is tert-butyl N-[[4-butoxy-2-(2-methylpropyl)-1-oxo-6-(propanoylamino)isoquinolin-3-yl]methyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[4-butoxy-2-(2-methylpropyl)-1-oxo-6-(propanoylamino)isoquinolin-3-yl]methyl]carbamate
• PubChem CID: 22175299
• Molecular Formula: C26H39N3O5
• Molecular Weight: 473.61 g/mol
• Exact Mass: 473.29
• IUPAC Name: tert-butyl N-[[4-butoxy-2-(2-methylpropyl)-1-oxo-6-(propanoylamino)isoquinolin-3-yl]methyl]carbamate
• SMILES: CCCCOc1c(CNC(=O)OC(C)(C)C)n(CC(C)C)c(=O)c2ccc(NC(=O)CC)cc12
• InChI: InChI=1S/C26H39N3O5/c1-8-10-13-33-23-20-14-18(28-22(30)9-2)11-12-19(20)24(31)29(16-17(3)4)21(23)15-27-25(32)34-26(5,6)7/h11-12,14,17H,8-10,13,15-16H2,1-7H3,(H,27,32)(H,28,30)
• InChIKey: WFVQVSBUSVLTDR-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 98.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.61
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	2
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 tert-butyl N-[[4-butoxy-2-(2-methylpropyl)-1-oxo-6-(propanoylamino)isoquinolin-3-yl]methyl]carbamate?

The IUPAC name of tert-butyl N-[[4-butoxy-2-(2-methylpropyl)-1-oxo-6-(propanoylamino)isoquinolin-3-yl]methyl]carbamate (CID 22175299) is tert-butyl N-[[4-butoxy-2-(2-methylpropyl)-1-oxo-6-(propanoylamino)isoquinolin-3-yl]methyl]carbamate.

What is the SMILES notation for tert-butyl N-[[4-butoxy-2-(2-methylpropyl)-1-oxo-6-(propanoylamino)isoquinolin-3-yl]methyl]carbamate?

The canonical SMILES for tert-butyl N-[[4-butoxy-2-(2-methylpropyl)-1-oxo-6-(propanoylamino)isoquinolin-3-yl]methyl]carbamate is CCCCOc1c(CNC(=O)OC(C)(C)C)n(CC(C)C)c(=O)c2ccc(NC(=O)CC)cc12.

What is the InChIKey of tert-butyl N-[[4-butoxy-2-(2-methylpropyl)-1-oxo-6-(propanoylamino)isoquinolin-3-yl]methyl]carbamate?

The InChIKey is WFVQVSBUSVLTDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39N3O5/c1-8-10-13-33-23-20-14-18(28-22(30)9-2)11-12-19(20)24(31)29(16-17(3)4)21(23)15-27-25(32)34-26(5,6)7/h11-12,14,17H,8-10,13,15-16H2,1-7H3,(H,27,32)(H,28,30).

What are the key properties of tert-butyl N-[[4-butoxy-2-(2-methylpropyl)-1-oxo-6-(propanoylamino)isoquinolin-3-yl]methyl]carbamate?

tert-butyl N-[[4-butoxy-2-(2-methylpropyl)-1-oxo-6-(propanoylamino)isoquinolin-3-yl]methyl]carbamate has a molecular weight of 473.61 g/mol, XLogP of 5.21, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[4-butoxy-2-(2-methylpropyl)-1-oxo-6-(propanoylamino)isoquinolin-3-yl]methyl]carbamate is sourced from PubChem (CID 22175299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).