tert-butyl 5-[[7-methoxy-6-(3-morpholin-4-ylpropoxy)-2-(3-nitrosophenyl)quinazolin-4-yl]amino]indazole-1-carboxylate

C34H37N7O6 — CID 88854674

About tert-butyl 5-[[7-methoxy-6-(3-morpholin-4-ylpropoxy)-2-(3-nitrosophenyl)quinazolin-4-yl]amino]indazole-1-carboxylate

tert-butyl 5-[[7-methoxy-6-(3-morpholin-4-ylpropoxy)-2-(3-nitrosophenyl)quinazolin-4-yl]amino]indazole-1-carboxylate (PubChem CID 88854674) has the molecular formula C34H37N7O6 and a molecular weight of 639.71 g/mol. Its IUPAC name is tert-butyl 5-[[7-methoxy-6-(3-morpholin-4-ylpropoxy)-2-(3-nitrosophenyl)quinazolin-4-yl]amino]indazole-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 5-[[7-methoxy-6-(3-morpholin-4-ylpropoxy)-2-(3-nitrosophenyl)quinazolin-4-yl]amino]indazole-1-carboxylate
• PubChem CID: 88854674
• Molecular Formula: C34H37N7O6
• Molecular Weight: 639.71 g/mol
• Exact Mass: 639.28
• IUPAC Name: tert-butyl 5-[[7-methoxy-6-(3-morpholin-4-ylpropoxy)-2-(3-nitrosophenyl)quinazolin-4-yl]amino]indazole-1-carboxylate
• SMILES: COc1cc2nc(-c3cccc(N=O)c3)nc(Nc3ccc4c(cnn4C(=O)OC(C)(C)C)c3)c2cc1OCCCN1CCOCC1
• InChI: InChI=1S/C34H37N7O6/c1-34(2,3)47-33(42)41-28-10-9-24(18-23(28)21-35-41)36-32-26-19-30(46-14-6-11-40-12-15-45-16-13-40)29(44-4)20-27(26)37-31(38-32)22-7-5-8-25(17-22)39-43/h5,7-10,17-21H,6,11-16H2,1-4H3,(H,36,37,38)
• InChIKey: BDAFDMOYLWOAOY-UHFFFAOYSA-N
• XLogP: 6.68
• TPSA: 142.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	639.71
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[[7-methoxy-6-(3-morpholin-4-ylpropoxy)-2-(3-nitrosophenyl)quinazolin-4-yl]amino]indazole-1-carboxylate?

The IUPAC name of tert-butyl 5-[[7-methoxy-6-(3-morpholin-4-ylpropoxy)-2-(3-nitrosophenyl)quinazolin-4-yl]amino]indazole-1-carboxylate (CID 88854674) is tert-butyl 5-[[7-methoxy-6-(3-morpholin-4-ylpropoxy)-2-(3-nitrosophenyl)quinazolin-4-yl]amino]indazole-1-carboxylate.

What is the SMILES notation for tert-butyl 5-[[7-methoxy-6-(3-morpholin-4-ylpropoxy)-2-(3-nitrosophenyl)quinazolin-4-yl]amino]indazole-1-carboxylate?

The canonical SMILES for tert-butyl 5-[[7-methoxy-6-(3-morpholin-4-ylpropoxy)-2-(3-nitrosophenyl)quinazolin-4-yl]amino]indazole-1-carboxylate is COc1cc2nc(-c3cccc(N=O)c3)nc(Nc3ccc4c(cnn4C(=O)OC(C)(C)C)c3)c2cc1OCCCN1CCOCC1.

What is the InChIKey of tert-butyl 5-[[7-methoxy-6-(3-morpholin-4-ylpropoxy)-2-(3-nitrosophenyl)quinazolin-4-yl]amino]indazole-1-carboxylate?

The InChIKey is BDAFDMOYLWOAOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37N7O6/c1-34(2,3)47-33(42)41-28-10-9-24(18-23(28)21-35-41)36-32-26-19-30(46-14-6-11-40-12-15-45-16-13-40)29(44-4)20-27(26)37-31(38-32)22-7-5-8-25(17-22)39-43/h5,7-10,17-21H,6,11-16H2,1-4H3,(H,36,37,38).

What are the key properties of tert-butyl 5-[[7-methoxy-6-(3-morpholin-4-ylpropoxy)-2-(3-nitrosophenyl)quinazolin-4-yl]amino]indazole-1-carboxylate?

tert-butyl 5-[[7-methoxy-6-(3-morpholin-4-ylpropoxy)-2-(3-nitrosophenyl)quinazolin-4-yl]amino]indazole-1-carboxylate has a molecular weight of 639.71 g/mol, XLogP of 6.68, 10 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 5-[[7-methoxy-6-(3-morpholin-4-ylpropoxy)-2-(3-nitrosophenyl)quinazolin-4-yl]amino]indazole-1-carboxylate is sourced from PubChem (CID 88854674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).