methyl 3-acetamido-3-[4-[[6-[3-(diethylamino)propoxy]-7-methoxyquinazolin-4-yl]amino]phenyl]propanoate

C28H37N5O5 — CID 162518025

About methyl 3-acetamido-3-[4-[[6-[3-(diethylamino)propoxy]-7-methoxyquinazolin-4-yl]amino]phenyl]propanoate

methyl 3-acetamido-3-[4-[[6-[3-(diethylamino)propoxy]-7-methoxyquinazolin-4-yl]amino]phenyl]propanoate (PubChem CID 162518025) has the molecular formula C28H37N5O5 and a molecular weight of 523.63 g/mol. Its IUPAC name is methyl 3-acetamido-3-[4-[[6-[3-(diethylamino)propoxy]-7-methoxyquinazolin-4-yl]amino]phenyl]propanoate.

Molecular Properties

• Compound Name: methyl 3-acetamido-3-[4-[[6-[3-(diethylamino)propoxy]-7-methoxyquinazolin-4-yl]amino]phenyl]propanoate
• PubChem CID: 162518025
• Molecular Formula: C28H37N5O5
• Molecular Weight: 523.63 g/mol
• Exact Mass: 523.28
• IUPAC Name: methyl 3-acetamido-3-[4-[[6-[3-(diethylamino)propoxy]-7-methoxyquinazolin-4-yl]amino]phenyl]propanoate
• SMILES: CCN(CC)CCCOc1cc2c(Nc3ccc(C(CC(=O)OC)NC(C)=O)cc3)ncnc2cc1OC
• InChI: InChI=1S/C28H37N5O5/c1-6-33(7-2)13-8-14-38-26-15-22-24(16-25(26)36-4)29-18-30-28(22)32-21-11-9-20(10-12-21)23(31-19(3)34)17-27(35)37-5/h9-12,15-16,18,23H,6-8,13-14,17H2,1-5H3,(H,31,34)(H,29,30,32)
• InChIKey: SGZNMSHQAHWXJH-UHFFFAOYSA-N
• XLogP: 4.23
• TPSA: 114.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.63
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 3-acetamido-3-[4-[[6-[3-(diethylamino)propoxy]-7-methoxyquinazolin-4-yl]amino]phenyl]propanoate?

The IUPAC name of methyl 3-acetamido-3-[4-[[6-[3-(diethylamino)propoxy]-7-methoxyquinazolin-4-yl]amino]phenyl]propanoate (CID 162518025) is methyl 3-acetamido-3-[4-[[6-[3-(diethylamino)propoxy]-7-methoxyquinazolin-4-yl]amino]phenyl]propanoate.

What is the SMILES notation for methyl 3-acetamido-3-[4-[[6-[3-(diethylamino)propoxy]-7-methoxyquinazolin-4-yl]amino]phenyl]propanoate?

The canonical SMILES for methyl 3-acetamido-3-[4-[[6-[3-(diethylamino)propoxy]-7-methoxyquinazolin-4-yl]amino]phenyl]propanoate is CCN(CC)CCCOc1cc2c(Nc3ccc(C(CC(=O)OC)NC(C)=O)cc3)ncnc2cc1OC.

What is the InChIKey of methyl 3-acetamido-3-[4-[[6-[3-(diethylamino)propoxy]-7-methoxyquinazolin-4-yl]amino]phenyl]propanoate?

The InChIKey is SGZNMSHQAHWXJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N5O5/c1-6-33(7-2)13-8-14-38-26-15-22-24(16-25(26)36-4)29-18-30-28(22)32-21-11-9-20(10-12-21)23(31-19(3)34)17-27(35)37-5/h9-12,15-16,18,23H,6-8,13-14,17H2,1-5H3,(H,31,34)(H,29,30,32).

What are the key properties of methyl 3-acetamido-3-[4-[[6-[3-(diethylamino)propoxy]-7-methoxyquinazolin-4-yl]amino]phenyl]propanoate?

methyl 3-acetamido-3-[4-[[6-[3-(diethylamino)propoxy]-7-methoxyquinazolin-4-yl]amino]phenyl]propanoate has a molecular weight of 523.63 g/mol, XLogP of 4.23, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-acetamido-3-[4-[[6-[3-(diethylamino)propoxy]-7-methoxyquinazolin-4-yl]amino]phenyl]propanoate is sourced from PubChem (CID 162518025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).