tert-butyl N-[4-butoxy-2-(2,2-dimethylpropyl)-1-oxo-6-propoxyisoquinolin-3-yl]-N-methylcarbamate

C27H42N2O5 — CID 91038498

About tert-butyl N-[4-butoxy-2-(2,2-dimethylpropyl)-1-oxo-6-propoxyisoquinolin-3-yl]-N-methylcarbamate

tert-butyl N-[4-butoxy-2-(2,2-dimethylpropyl)-1-oxo-6-propoxyisoquinolin-3-yl]-N-methylcarbamate (PubChem CID 91038498) has the molecular formula C27H42N2O5 and a molecular weight of 474.64 g/mol. Its IUPAC name is tert-butyl N-[4-butoxy-2-(2,2-dimethylpropyl)-1-oxo-6-propoxyisoquinolin-3-yl]-N-methylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-butoxy-2-(2,2-dimethylpropyl)-1-oxo-6-propoxyisoquinolin-3-yl]-N-methylcarbamate
• PubChem CID: 91038498
• Molecular Formula: C27H42N2O5
• Molecular Weight: 474.64 g/mol
• Exact Mass: 474.31
• IUPAC Name: tert-butyl N-[4-butoxy-2-(2,2-dimethylpropyl)-1-oxo-6-propoxyisoquinolin-3-yl]-N-methylcarbamate
• SMILES: CCCCOc1c(N(C)C(=O)OC(C)(C)C)n(CC(C)(C)C)c(=O)c2ccc(OCCC)cc12
• InChI: InChI=1S/C27H42N2O5/c1-10-12-16-33-22-21-17-19(32-15-11-2)13-14-20(21)24(30)29(18-26(3,4)5)23(22)28(9)25(31)34-27(6,7)8/h13-14,17H,10-12,15-16,18H2,1-9H3
• InChIKey: UESHCMITHABEDV-UHFFFAOYSA-N
• XLogP: 6.39
• TPSA: 70.00 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.64
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	0
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-(2,2-dimethylpropyl)-1-oxo-6-propoxyisoquinolin-3-yl]-N-methylcarbamate?

The IUPAC name of tert-butyl N-[4-butoxy-2-(2,2-dimethylpropyl)-1-oxo-6-propoxyisoquinolin-3-yl]-N-methylcarbamate (CID 91038498) is tert-butyl N-[4-butoxy-2-(2,2-dimethylpropyl)-1-oxo-6-propoxyisoquinolin-3-yl]-N-methylcarbamate.

What is the SMILES notation for tert-butyl N-[4-butoxy-2-(2,2-dimethylpropyl)-1-oxo-6-propoxyisoquinolin-3-yl]-N-methylcarbamate?

The canonical SMILES for tert-butyl N-[4-butoxy-2-(2,2-dimethylpropyl)-1-oxo-6-propoxyisoquinolin-3-yl]-N-methylcarbamate is CCCCOc1c(N(C)C(=O)OC(C)(C)C)n(CC(C)(C)C)c(=O)c2ccc(OCCC)cc12.

What is the InChIKey of tert-butyl N-[4-butoxy-2-(2,2-dimethylpropyl)-1-oxo-6-propoxyisoquinolin-3-yl]-N-methylcarbamate?

The InChIKey is UESHCMITHABEDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42N2O5/c1-10-12-16-33-22-21-17-19(32-15-11-2)13-14-20(21)24(30)29(18-26(3,4)5)23(22)28(9)25(31)34-27(6,7)8/h13-14,17H,10-12,15-16,18H2,1-9H3.

What are the key properties of tert-butyl N-[4-butoxy-2-(2,2-dimethylpropyl)-1-oxo-6-propoxyisoquinolin-3-yl]-N-methylcarbamate?

tert-butyl N-[4-butoxy-2-(2,2-dimethylpropyl)-1-oxo-6-propoxyisoquinolin-3-yl]-N-methylcarbamate has a molecular weight of 474.64 g/mol, XLogP of 6.39, 9 rotatable bonds, 0 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)-1-oxo-6-propoxyisoquinolin-3-yl]-N-methylcarbamate is sourced from PubChem (CID 91038498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).