2-[2-chloro-4-[6-methoxy-7-[3-(2-oxa-7-azaspiro[3.5]nonan-7-yl)-3-oxopropoxy]quinazolin-4-yl]oxyanilino]-N-(2,5-dimethylhepta-1,3,5-trien-3-yl)acetamide

C36H42ClN5O6 — CID 123475798

About 2-[2-chloro-4-[6-methoxy-7-[3-(2-oxa-7-azaspiro[3.5]nonan-7-yl)-3-oxopropoxy]quinazolin-4-yl]oxyanilino]-N-(2,5-dimethylhepta-1,3,5-trien-3-yl)acetamide

2-[2-chloro-4-[6-methoxy-7-[3-(2-oxa-7-azaspiro[3.5]nonan-7-yl)-3-oxopropoxy]quinazolin-4-yl]oxyanilino]-N-(2,5-dimethylhepta-1,3,5-trien-3-yl)acetamide (PubChem CID 123475798) has the molecular formula C36H42ClN5O6 and a molecular weight of 676.21 g/mol. Its IUPAC name is 2-[2-chloro-4-[6-methoxy-7-[3-(2-oxa-7-azaspiro[3.5]nonan-7-yl)-3-oxopropoxy]quinazolin-4-yl]oxyanilino]-N-(2,5-dimethylhepta-1,3,5-trien-3-yl)acetamide.

Molecular Properties

• Compound Name: 2-[2-chloro-4-[6-methoxy-7-[3-(2-oxa-7-azaspiro[3.5]nonan-7-yl)-3-oxopropoxy]quinazolin-4-yl]oxyanilino]-N-(2,5-dimethylhepta-1,3,5-trien-3-yl)acetamide
• PubChem CID: 123475798
• Molecular Formula: C36H42ClN5O6
• Molecular Weight: 676.21 g/mol
• Exact Mass: 675.28
• IUPAC Name: 2-[2-chloro-4-[6-methoxy-7-[3-(2-oxa-7-azaspiro[3.5]nonan-7-yl)-3-oxopropoxy]quinazolin-4-yl]oxyanilino]-N-(2,5-dimethylhepta-1,3,5-trien-3-yl)acetamide
• SMILES: C=C(C)C(=CC(C)=CC)NC(=O)CNc1ccc(Oc2ncnc3cc(OCCC(=O)N4CCC5(CC4)COC5)c(OC)cc23)cc1Cl
• InChI: InChI=1S/C36H42ClN5O6/c1-6-24(4)15-29(23(2)3)41-33(43)19-38-28-8-7-25(16-27(28)37)48-35-26-17-31(45-5)32(18-30(26)39-22-40-35)47-14-9-34(44)42-12-10-36(11-13-42)20-46-21-36/h6-8,15-18,22,38H,2,9-14,19-21H2,1,3-5H3,(H,41,43)
• InChIKey: WUHVOEFFIMZLHK-UHFFFAOYSA-N
• XLogP: 6.45
• TPSA: 124.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.21
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-4-[6-methoxy-7-[3-(2-oxa-7-azaspiro[3.5]nonan-7-yl)-3-oxopropoxy]quinazolin-4-yl]oxyanilino]-N-(2,5-dimethylhepta-1,3,5-trien-3-yl)acetamide?

The IUPAC name of 2-[2-chloro-4-[6-methoxy-7-[3-(2-oxa-7-azaspiro[3.5]nonan-7-yl)-3-oxopropoxy]quinazolin-4-yl]oxyanilino]-N-(2,5-dimethylhepta-1,3,5-trien-3-yl)acetamide (CID 123475798) is 2-[2-chloro-4-[6-methoxy-7-[3-(2-oxa-7-azaspiro[3.5]nonan-7-yl)-3-oxopropoxy]quinazolin-4-yl]oxyanilino]-N-(2,5-dimethylhepta-1,3,5-trien-3-yl)acetamide.

What is the SMILES notation for 2-[2-chloro-4-[6-methoxy-7-[3-(2-oxa-7-azaspiro[3.5]nonan-7-yl)-3-oxopropoxy]quinazolin-4-yl]oxyanilino]-N-(2,5-dimethylhepta-1,3,5-trien-3-yl)acetamide?

The canonical SMILES for 2-[2-chloro-4-[6-methoxy-7-[3-(2-oxa-7-azaspiro[3.5]nonan-7-yl)-3-oxopropoxy]quinazolin-4-yl]oxyanilino]-N-(2,5-dimethylhepta-1,3,5-trien-3-yl)acetamide is C=C(C)C(=CC(C)=CC)NC(=O)CNc1ccc(Oc2ncnc3cc(OCCC(=O)N4CCC5(CC4)COC5)c(OC)cc23)cc1Cl.

What is the InChIKey of 2-[2-chloro-4-[6-methoxy-7-[3-(2-oxa-7-azaspiro[3.5]nonan-7-yl)-3-oxopropoxy]quinazolin-4-yl]oxyanilino]-N-(2,5-dimethylhepta-1,3,5-trien-3-yl)acetamide?

The InChIKey is WUHVOEFFIMZLHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42ClN5O6/c1-6-24(4)15-29(23(2)3)41-33(43)19-38-28-8-7-25(16-27(28)37)48-35-26-17-31(45-5)32(18-30(26)39-22-40-35)47-14-9-34(44)42-12-10-36(11-13-42)20-46-21-36/h6-8,15-18,22,38H,2,9-14,19-21H2,1,3-5H3,(H,41,43).

What are the key properties of 2-[2-chloro-4-[6-methoxy-7-[3-(2-oxa-7-azaspiro[3.5]nonan-7-yl)-3-oxopropoxy]quinazolin-4-yl]oxyanilino]-N-(2,5-dimethylhepta-1,3,5-trien-3-yl)acetamide?

2-[2-chloro-4-[6-methoxy-7-[3-(2-oxa-7-azaspiro[3.5]nonan-7-yl)-3-oxopropoxy]quinazolin-4-yl]oxyanilino]-N-(2,5-dimethylhepta-1,3,5-trien-3-yl)acetamide has a molecular weight of 676.21 g/mol, XLogP of 6.45, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-chloro-4-[6-methoxy-7-[3-(2-oxa-7-azaspiro[3.5]nonan-7-yl)-3-oxopropoxy]quinazolin-4-yl]oxyanilino]-N-(2,5-dimethylhepta-1,3,5-trien-3-yl)acetamide is sourced from PubChem (CID 123475798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).