tert-butyl 6,7-dichloro-4-[3-(dimethylamino)propoxy]-2-(2,2-dimethylpropyl)-1-oxoisoquinoline-3-carboxylate;oxalic acid

C26H36Cl2N2O8 — CID 162175448

About tert-butyl 6,7-dichloro-4-[3-(dimethylamino)propoxy]-2-(2,2-dimethylpropyl)-1-oxoisoquinoline-3-carboxylate;oxalic acid

tert-butyl 6,7-dichloro-4-[3-(dimethylamino)propoxy]-2-(2,2-dimethylpropyl)-1-oxoisoquinoline-3-carboxylate;oxalic acid (PubChem CID 162175448) has the molecular formula C26H36Cl2N2O8 and a molecular weight of 575.49 g/mol. Its IUPAC name is tert-butyl 6,7-dichloro-4-[3-(dimethylamino)propoxy]-2-(2,2-dimethylpropyl)-1-oxoisoquinoline-3-carboxylate;oxalic acid.

Molecular Properties

• Compound Name: tert-butyl 6,7-dichloro-4-[3-(dimethylamino)propoxy]-2-(2,2-dimethylpropyl)-1-oxoisoquinoline-3-carboxylate;oxalic acid
• PubChem CID: 162175448
• Molecular Formula: C26H36Cl2N2O8
• Molecular Weight: 575.49 g/mol
• Exact Mass: 574.18
• IUPAC Name: tert-butyl 6,7-dichloro-4-[3-(dimethylamino)propoxy]-2-(2,2-dimethylpropyl)-1-oxoisoquinoline-3-carboxylate;oxalic acid
• SMILES: CN(C)CCCOc1c(C(=O)OC(C)(C)C)n(CC(C)(C)C)c(=O)c2cc(Cl)c(Cl)cc12.O=C(O)C(=O)O
• InChI: InChI=1S/C24H34Cl2N2O4.C2H2O4/c1-23(2,3)14-28-19(22(30)32-24(4,5)6)20(31-11-9-10-27(7)8)15-12-17(25)18(26)13-16(15)21(28)29;3-1(4)2(5)6/h12-13H,9-11,14H2,1-8H3;(H,3,4)(H,5,6)
• InChIKey: ZOIJISNMQJPCAD-UHFFFAOYSA-N
• XLogP: 4.80
• TPSA: 135.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.49
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6,7-dichloro-4-[3-(dimethylamino)propoxy]-2-(2,2-dimethylpropyl)-1-oxoisoquinoline-3-carboxylate;oxalic acid?

The IUPAC name of tert-butyl 6,7-dichloro-4-[3-(dimethylamino)propoxy]-2-(2,2-dimethylpropyl)-1-oxoisoquinoline-3-carboxylate;oxalic acid (CID 162175448) is tert-butyl 6,7-dichloro-4-[3-(dimethylamino)propoxy]-2-(2,2-dimethylpropyl)-1-oxoisoquinoline-3-carboxylate;oxalic acid.

What is the SMILES notation for tert-butyl 6,7-dichloro-4-[3-(dimethylamino)propoxy]-2-(2,2-dimethylpropyl)-1-oxoisoquinoline-3-carboxylate;oxalic acid?

The canonical SMILES for tert-butyl 6,7-dichloro-4-[3-(dimethylamino)propoxy]-2-(2,2-dimethylpropyl)-1-oxoisoquinoline-3-carboxylate;oxalic acid is CN(C)CCCOc1c(C(=O)OC(C)(C)C)n(CC(C)(C)C)c(=O)c2cc(Cl)c(Cl)cc12.O=C(O)C(=O)O.

What is the InChIKey of tert-butyl 6,7-dichloro-4-[3-(dimethylamino)propoxy]-2-(2,2-dimethylpropyl)-1-oxoisoquinoline-3-carboxylate;oxalic acid?

The InChIKey is ZOIJISNMQJPCAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34Cl2N2O4.C2H2O4/c1-23(2,3)14-28-19(22(30)32-24(4,5)6)20(31-11-9-10-27(7)8)15-12-17(25)18(26)13-16(15)21(28)29;3-1(4)2(5)6/h12-13H,9-11,14H2,1-8H3;(H,3,4)(H,5,6).

What are the key properties of tert-butyl 6,7-dichloro-4-[3-(dimethylamino)propoxy]-2-(2,2-dimethylpropyl)-1-oxoisoquinoline-3-carboxylate;oxalic acid?

tert-butyl 6,7-dichloro-4-[3-(dimethylamino)propoxy]-2-(2,2-dimethylpropyl)-1-oxoisoquinoline-3-carboxylate;oxalic acid has a molecular weight of 575.49 g/mol, XLogP of 4.80, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 6,7-dichloro-4-[3-(dimethylamino)propoxy]-2-(2,2-dimethylpropyl)-1-oxoisoquinoline-3-carboxylate;oxalic acid is sourced from PubChem (CID 162175448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).