3-[[1-[4-(4-benzhydryloxypiperidin-1-yl)butyl]-2,4-dioxoquinazolin-7-yl]amino]-3-oxopropanoic acid

C33H36N4O6 — CID 22449885

About 3-[[1-[4-(4-benzhydryloxypiperidin-1-yl)butyl]-2,4-dioxoquinazolin-7-yl]amino]-3-oxopropanoic acid

3-[[1-[4-(4-benzhydryloxypiperidin-1-yl)butyl]-2,4-dioxoquinazolin-7-yl]amino]-3-oxopropanoic acid (PubChem CID 22449885) has the molecular formula C33H36N4O6 and a molecular weight of 584.67 g/mol. Its IUPAC name is 3-[[1-[4-(4-benzhydryloxypiperidin-1-yl)butyl]-2,4-dioxoquinazolin-7-yl]amino]-3-oxopropanoic acid.

Molecular Properties

• Compound Name: 3-[[1-[4-(4-benzhydryloxypiperidin-1-yl)butyl]-2,4-dioxoquinazolin-7-yl]amino]-3-oxopropanoic acid
• PubChem CID: 22449885
• Molecular Formula: C33H36N4O6
• Molecular Weight: 584.67 g/mol
• Exact Mass: 584.26
• IUPAC Name: 3-[[1-[4-(4-benzhydryloxypiperidin-1-yl)butyl]-2,4-dioxoquinazolin-7-yl]amino]-3-oxopropanoic acid
• SMILES: O=C(O)CC(=O)Nc1ccc2c(=O)[nH]c(=O)n(CCCCN3CCC(OC(c4ccccc4)c4ccccc4)CC3)c2c1
• InChI: InChI=1S/C33H36N4O6/c38-29(22-30(39)40)34-25-13-14-27-28(21-25)37(33(42)35-32(27)41)18-8-7-17-36-19-15-26(16-20-36)43-31(23-9-3-1-4-10-23)24-11-5-2-6-12-24/h1-6,9-14,21,26,31H,7-8,15-20,22H2,(H,34,38)(H,39,40)(H,35,41,42)
• InChIKey: HZUNUSSMPIMVTQ-UHFFFAOYSA-N
• XLogP: 4.15
• TPSA: 133.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.67
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[1-[4-(4-benzhydryloxypiperidin-1-yl)butyl]-2,4-dioxoquinazolin-7-yl]amino]-3-oxopropanoic acid?

The IUPAC name of 3-[[1-[4-(4-benzhydryloxypiperidin-1-yl)butyl]-2,4-dioxoquinazolin-7-yl]amino]-3-oxopropanoic acid (CID 22449885) is 3-[[1-[4-(4-benzhydryloxypiperidin-1-yl)butyl]-2,4-dioxoquinazolin-7-yl]amino]-3-oxopropanoic acid.

What is the SMILES notation for 3-[[1-[4-(4-benzhydryloxypiperidin-1-yl)butyl]-2,4-dioxoquinazolin-7-yl]amino]-3-oxopropanoic acid?

The canonical SMILES for 3-[[1-[4-(4-benzhydryloxypiperidin-1-yl)butyl]-2,4-dioxoquinazolin-7-yl]amino]-3-oxopropanoic acid is O=C(O)CC(=O)Nc1ccc2c(=O)[nH]c(=O)n(CCCCN3CCC(OC(c4ccccc4)c4ccccc4)CC3)c2c1.

What is the InChIKey of 3-[[1-[4-(4-benzhydryloxypiperidin-1-yl)butyl]-2,4-dioxoquinazolin-7-yl]amino]-3-oxopropanoic acid?

The InChIKey is HZUNUSSMPIMVTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N4O6/c38-29(22-30(39)40)34-25-13-14-27-28(21-25)37(33(42)35-32(27)41)18-8-7-17-36-19-15-26(16-20-36)43-31(23-9-3-1-4-10-23)24-11-5-2-6-12-24/h1-6,9-14,21,26,31H,7-8,15-20,22H2,(H,34,38)(H,39,40)(H,35,41,42).

What are the key properties of 3-[[1-[4-(4-benzhydryloxypiperidin-1-yl)butyl]-2,4-dioxoquinazolin-7-yl]amino]-3-oxopropanoic acid?

3-[[1-[4-(4-benzhydryloxypiperidin-1-yl)butyl]-2,4-dioxoquinazolin-7-yl]amino]-3-oxopropanoic acid has a molecular weight of 584.67 g/mol, XLogP of 4.15, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[1-[4-(4-benzhydryloxypiperidin-1-yl)butyl]-2,4-dioxoquinazolin-7-yl]amino]-3-oxopropanoic acid is sourced from PubChem (CID 22449885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).