methyl 2-[[1-[4-(4-benzhydryloxypiperidin-1-yl)butyl]-2,4-dioxoquinazolin-3-yl]methyl]benzoate

C39H41N3O5 — CID 22449741

About methyl 2-[[1-[4-(4-benzhydryloxypiperidin-1-yl)butyl]-2,4-dioxoquinazolin-3-yl]methyl]benzoate

methyl 2-[[1-[4-(4-benzhydryloxypiperidin-1-yl)butyl]-2,4-dioxoquinazolin-3-yl]methyl]benzoate (PubChem CID 22449741) has the molecular formula C39H41N3O5 and a molecular weight of 631.77 g/mol. Its IUPAC name is methyl 2-[[1-[4-(4-benzhydryloxypiperidin-1-yl)butyl]-2,4-dioxoquinazolin-3-yl]methyl]benzoate.

Molecular Properties

• Compound Name: methyl 2-[[1-[4-(4-benzhydryloxypiperidin-1-yl)butyl]-2,4-dioxoquinazolin-3-yl]methyl]benzoate
• PubChem CID: 22449741
• Molecular Formula: C39H41N3O5
• Molecular Weight: 631.77 g/mol
• Exact Mass: 631.30
• IUPAC Name: methyl 2-[[1-[4-(4-benzhydryloxypiperidin-1-yl)butyl]-2,4-dioxoquinazolin-3-yl]methyl]benzoate
• SMILES: COC(=O)c1ccccc1Cn1c(=O)c2ccccc2n(CCCCN2CCC(OC(c3ccccc3)c3ccccc3)CC2)c1=O
• InChI: InChI=1S/C39H41N3O5/c1-46-38(44)33-19-9-8-18-31(33)28-42-37(43)34-20-10-11-21-35(34)41(39(42)45)25-13-12-24-40-26-22-32(23-27-40)47-36(29-14-4-2-5-15-29)30-16-6-3-7-17-30/h2-11,14-21,32,36H,12-13,22-28H2,1H3
• InChIKey: SXBCIPRHVPHBKV-UHFFFAOYSA-N
• XLogP: 6.05
• TPSA: 82.77 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.77
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[1-[4-(4-benzhydryloxypiperidin-1-yl)butyl]-2,4-dioxoquinazolin-3-yl]methyl]benzoate?

The IUPAC name of methyl 2-[[1-[4-(4-benzhydryloxypiperidin-1-yl)butyl]-2,4-dioxoquinazolin-3-yl]methyl]benzoate (CID 22449741) is methyl 2-[[1-[4-(4-benzhydryloxypiperidin-1-yl)butyl]-2,4-dioxoquinazolin-3-yl]methyl]benzoate.

What is the SMILES notation for methyl 2-[[1-[4-(4-benzhydryloxypiperidin-1-yl)butyl]-2,4-dioxoquinazolin-3-yl]methyl]benzoate?

The canonical SMILES for methyl 2-[[1-[4-(4-benzhydryloxypiperidin-1-yl)butyl]-2,4-dioxoquinazolin-3-yl]methyl]benzoate is COC(=O)c1ccccc1Cn1c(=O)c2ccccc2n(CCCCN2CCC(OC(c3ccccc3)c3ccccc3)CC2)c1=O.

What is the InChIKey of methyl 2-[[1-[4-(4-benzhydryloxypiperidin-1-yl)butyl]-2,4-dioxoquinazolin-3-yl]methyl]benzoate?

The InChIKey is SXBCIPRHVPHBKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H41N3O5/c1-46-38(44)33-19-9-8-18-31(33)28-42-37(43)34-20-10-11-21-35(34)41(39(42)45)25-13-12-24-40-26-22-32(23-27-40)47-36(29-14-4-2-5-15-29)30-16-6-3-7-17-30/h2-11,14-21,32,36H,12-13,22-28H2,1H3.

What are the key properties of methyl 2-[[1-[4-(4-benzhydryloxypiperidin-1-yl)butyl]-2,4-dioxoquinazolin-3-yl]methyl]benzoate?

methyl 2-[[1-[4-(4-benzhydryloxypiperidin-1-yl)butyl]-2,4-dioxoquinazolin-3-yl]methyl]benzoate has a molecular weight of 631.77 g/mol, XLogP of 6.05, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[1-[4-(4-benzhydryloxypiperidin-1-yl)butyl]-2,4-dioxoquinazolin-3-yl]methyl]benzoate is sourced from PubChem (CID 22449741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).