tert-butyl 2-[7-[4-[4-[2-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]ethoxy]phenyl]piperidin-1-yl]sulfonyl-4-oxoquinazolin-3-yl]acetate

C38H47N3O11S2 — CID 164569684

About tert-butyl 2-[7-[4-[4-[2-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]ethoxy]phenyl]piperidin-1-yl]sulfonyl-4-oxoquinazolin-3-yl]acetate

tert-butyl 2-[7-[4-[4-[2-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]ethoxy]phenyl]piperidin-1-yl]sulfonyl-4-oxoquinazolin-3-yl]acetate (PubChem CID 164569684) has the molecular formula C38H47N3O11S2 and a molecular weight of 785.94 g/mol. Its IUPAC name is tert-butyl 2-[7-[4-[4-[2-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]ethoxy]phenyl]piperidin-1-yl]sulfonyl-4-oxoquinazolin-3-yl]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[7-[4-[4-[2-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]ethoxy]phenyl]piperidin-1-yl]sulfonyl-4-oxoquinazolin-3-yl]acetate
• PubChem CID: 164569684
• Molecular Formula: C38H47N3O11S2
• Molecular Weight: 785.94 g/mol
• Exact Mass: 785.27
• IUPAC Name: tert-butyl 2-[7-[4-[4-[2-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]ethoxy]phenyl]piperidin-1-yl]sulfonyl-4-oxoquinazolin-3-yl]acetate
• SMILES: Cc1ccc(S(=O)(=O)OCCOCCOCCOc2ccc(C3CCN(S(=O)(=O)c4ccc5c(=O)n(CC(=O)OC(C)(C)C)cnc5c4)CC3)cc2)cc1
• InChI: InChI=1S/C38H47N3O11S2/c1-28-5-11-32(12-6-28)54(46,47)51-24-22-49-20-19-48-21-23-50-31-9-7-29(8-10-31)30-15-17-41(18-16-30)53(44,45)33-13-14-34-35(25-33)39-27-40(37(34)43)26-36(42)52-38(2,3)4/h5-14,25,27,30H,15-24,26H2,1-4H3
• InChIKey: HVLCQIALVFOJLG-UHFFFAOYSA-N
• XLogP: 4.43
• TPSA: 169.63 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 17
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	785.94
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[7-[4-[4-[2-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]ethoxy]phenyl]piperidin-1-yl]sulfonyl-4-oxoquinazolin-3-yl]acetate?

The IUPAC name of tert-butyl 2-[7-[4-[4-[2-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]ethoxy]phenyl]piperidin-1-yl]sulfonyl-4-oxoquinazolin-3-yl]acetate (CID 164569684) is tert-butyl 2-[7-[4-[4-[2-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]ethoxy]phenyl]piperidin-1-yl]sulfonyl-4-oxoquinazolin-3-yl]acetate.

What is the SMILES notation for tert-butyl 2-[7-[4-[4-[2-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]ethoxy]phenyl]piperidin-1-yl]sulfonyl-4-oxoquinazolin-3-yl]acetate?

The canonical SMILES for tert-butyl 2-[7-[4-[4-[2-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]ethoxy]phenyl]piperidin-1-yl]sulfonyl-4-oxoquinazolin-3-yl]acetate is Cc1ccc(S(=O)(=O)OCCOCCOCCOc2ccc(C3CCN(S(=O)(=O)c4ccc5c(=O)n(CC(=O)OC(C)(C)C)cnc5c4)CC3)cc2)cc1.

What is the InChIKey of tert-butyl 2-[7-[4-[4-[2-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]ethoxy]phenyl]piperidin-1-yl]sulfonyl-4-oxoquinazolin-3-yl]acetate?

The InChIKey is HVLCQIALVFOJLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H47N3O11S2/c1-28-5-11-32(12-6-28)54(46,47)51-24-22-49-20-19-48-21-23-50-31-9-7-29(8-10-31)30-15-17-41(18-16-30)53(44,45)33-13-14-34-35(25-33)39-27-40(37(34)43)26-36(42)52-38(2,3)4/h5-14,25,27,30H,15-24,26H2,1-4H3.

What are the key properties of tert-butyl 2-[7-[4-[4-[2-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]ethoxy]phenyl]piperidin-1-yl]sulfonyl-4-oxoquinazolin-3-yl]acetate?

tert-butyl 2-[7-[4-[4-[2-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]ethoxy]phenyl]piperidin-1-yl]sulfonyl-4-oxoquinazolin-3-yl]acetate has a molecular weight of 785.94 g/mol, XLogP of 4.43, 17 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[7-[4-[4-[2-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]ethoxy]phenyl]piperidin-1-yl]sulfonyl-4-oxoquinazolin-3-yl]acetate is sourced from PubChem (CID 164569684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).