4-[acetyl-[3-(2,4-dioxo-1H-quinazolin-3-yl)propyl]amino]butyl 4-(2,4-dioxo-1H-quinazolin-3-yl)butanoate

C29H33N5O7 — CID 140558184

About 4-[acetyl-[3-(2,4-dioxo-1H-quinazolin-3-yl)propyl]amino]butyl 4-(2,4-dioxo-1H-quinazolin-3-yl)butanoate

4-[acetyl-[3-(2,4-dioxo-1H-quinazolin-3-yl)propyl]amino]butyl 4-(2,4-dioxo-1H-quinazolin-3-yl)butanoate (PubChem CID 140558184) has the molecular formula C29H33N5O7 and a molecular weight of 563.61 g/mol. Its IUPAC name is 4-[acetyl-[3-(2,4-dioxo-1H-quinazolin-3-yl)propyl]amino]butyl 4-(2,4-dioxo-1H-quinazolin-3-yl)butanoate.

Molecular Properties

• Compound Name: 4-[acetyl-[3-(2,4-dioxo-1H-quinazolin-3-yl)propyl]amino]butyl 4-(2,4-dioxo-1H-quinazolin-3-yl)butanoate
• PubChem CID: 140558184
• Molecular Formula: C29H33N5O7
• Molecular Weight: 563.61 g/mol
• Exact Mass: 563.24
• IUPAC Name: 4-[acetyl-[3-(2,4-dioxo-1H-quinazolin-3-yl)propyl]amino]butyl 4-(2,4-dioxo-1H-quinazolin-3-yl)butanoate
• SMILES: CC(=O)N(CCCCOC(=O)CCCn1c(=O)[nH]c2ccccc2c1=O)CCCn1c(=O)[nH]c2ccccc2c1=O
• InChI: InChI=1S/C29H33N5O7/c1-20(35)32(16-9-18-34-27(38)22-11-3-5-13-24(22)31-29(34)40)15-6-7-19-41-25(36)14-8-17-33-26(37)21-10-2-4-12-23(21)30-28(33)39/h2-5,10-13H,6-9,14-19H2,1H3,(H,30,39)(H,31,40)
• InChIKey: DNSBLHZOJXACNE-UHFFFAOYSA-N
• XLogP: 1.74
• TPSA: 156.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.61
LogP ≤ 5	1.74
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 4-[acetyl-[3-(2,4-dioxo-1H-quinazolin-3-yl)propyl]amino]butyl 4-(2,4-dioxo-1H-quinazolin-3-yl)butanoate?

The IUPAC name of 4-[acetyl-[3-(2,4-dioxo-1H-quinazolin-3-yl)propyl]amino]butyl 4-(2,4-dioxo-1H-quinazolin-3-yl)butanoate (CID 140558184) is 4-[acetyl-[3-(2,4-dioxo-1H-quinazolin-3-yl)propyl]amino]butyl 4-(2,4-dioxo-1H-quinazolin-3-yl)butanoate.

What is the SMILES notation for 4-[acetyl-[3-(2,4-dioxo-1H-quinazolin-3-yl)propyl]amino]butyl 4-(2,4-dioxo-1H-quinazolin-3-yl)butanoate?

The canonical SMILES for 4-[acetyl-[3-(2,4-dioxo-1H-quinazolin-3-yl)propyl]amino]butyl 4-(2,4-dioxo-1H-quinazolin-3-yl)butanoate is CC(=O)N(CCCCOC(=O)CCCn1c(=O)[nH]c2ccccc2c1=O)CCCn1c(=O)[nH]c2ccccc2c1=O.

What is the InChIKey of 4-[acetyl-[3-(2,4-dioxo-1H-quinazolin-3-yl)propyl]amino]butyl 4-(2,4-dioxo-1H-quinazolin-3-yl)butanoate?

The InChIKey is DNSBLHZOJXACNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N5O7/c1-20(35)32(16-9-18-34-27(38)22-11-3-5-13-24(22)31-29(34)40)15-6-7-19-41-25(36)14-8-17-33-26(37)21-10-2-4-12-23(21)30-28(33)39/h2-5,10-13H,6-9,14-19H2,1H3,(H,30,39)(H,31,40).

What are the key properties of 4-[acetyl-[3-(2,4-dioxo-1H-quinazolin-3-yl)propyl]amino]butyl 4-(2,4-dioxo-1H-quinazolin-3-yl)butanoate?

4-[acetyl-[3-(2,4-dioxo-1H-quinazolin-3-yl)propyl]amino]butyl 4-(2,4-dioxo-1H-quinazolin-3-yl)butanoate has a molecular weight of 563.61 g/mol, XLogP of 1.74, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[acetyl-[3-(2,4-dioxo-1H-quinazolin-3-yl)propyl]amino]butyl 4-(2,4-dioxo-1H-quinazolin-3-yl)butanoate is sourced from PubChem (CID 140558184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).