tert-butyl 7-[4-[4-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]phenyl]piperidin-1-yl]sulfonyl-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxo-2H-quinazoline-1-carboxylate

C41H53N3O12S2 — CID 164569849

About tert-butyl 7-[4-[4-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]phenyl]piperidin-1-yl]sulfonyl-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxo-2H-quinazoline-1-carboxylate

tert-butyl 7-[4-[4-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]phenyl]piperidin-1-yl]sulfonyl-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxo-2H-quinazoline-1-carboxylate (PubChem CID 164569849) has the molecular formula C41H53N3O12S2 and a molecular weight of 844.02 g/mol. Its IUPAC name is tert-butyl 7-[4-[4-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]phenyl]piperidin-1-yl]sulfonyl-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxo-2H-quinazoline-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 7-[4-[4-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]phenyl]piperidin-1-yl]sulfonyl-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxo-2H-quinazoline-1-carboxylate
• PubChem CID: 164569849
• Molecular Formula: C41H53N3O12S2
• Molecular Weight: 844.02 g/mol
• Exact Mass: 843.31
• IUPAC Name: tert-butyl 7-[4-[4-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]phenyl]piperidin-1-yl]sulfonyl-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxo-2H-quinazoline-1-carboxylate
• SMILES: Cc1ccc(S(=O)(=O)OCCOCCOc2ccc(C3CCN(S(=O)(=O)c4ccc5c(c4)N(C(=O)OC(C)(C)C)CN(CC(=O)OC(C)(C)C)C5=O)CC3)cc2)cc1
• InChI: InChI=1S/C41H53N3O12S2/c1-29-8-14-33(15-9-29)58(50,51)54-25-23-52-22-24-53-32-12-10-30(11-13-32)31-18-20-43(21-19-31)57(48,49)34-16-17-35-36(26-34)44(39(47)56-41(5,6)7)28-42(38(35)46)27-37(45)55-40(2,3)4/h8-17,26,31H,18-25,27-28H2,1-7H3
• InChIKey: ZOULNXSLMNRTLC-UHFFFAOYSA-N
• XLogP: 5.86
• TPSA: 175.36 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	844.02
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

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 7-[4-[4-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]phenyl]piperidin-1-yl]sulfonyl-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxo-2H-quinazoline-1-carboxylate?

The IUPAC name of tert-butyl 7-[4-[4-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]phenyl]piperidin-1-yl]sulfonyl-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxo-2H-quinazoline-1-carboxylate (CID 164569849) is tert-butyl 7-[4-[4-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]phenyl]piperidin-1-yl]sulfonyl-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxo-2H-quinazoline-1-carboxylate.

What is the SMILES notation for tert-butyl 7-[4-[4-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]phenyl]piperidin-1-yl]sulfonyl-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxo-2H-quinazoline-1-carboxylate?

The canonical SMILES for tert-butyl 7-[4-[4-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]phenyl]piperidin-1-yl]sulfonyl-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxo-2H-quinazoline-1-carboxylate is Cc1ccc(S(=O)(=O)OCCOCCOc2ccc(C3CCN(S(=O)(=O)c4ccc5c(c4)N(C(=O)OC(C)(C)C)CN(CC(=O)OC(C)(C)C)C5=O)CC3)cc2)cc1.

What is the InChIKey of tert-butyl 7-[4-[4-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]phenyl]piperidin-1-yl]sulfonyl-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxo-2H-quinazoline-1-carboxylate?

The InChIKey is ZOULNXSLMNRTLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H53N3O12S2/c1-29-8-14-33(15-9-29)58(50,51)54-25-23-52-22-24-53-32-12-10-30(11-13-32)31-18-20-43(21-19-31)57(48,49)34-16-17-35-36(26-34)44(39(47)56-41(5,6)7)28-42(38(35)46)27-37(45)55-40(2,3)4/h8-17,26,31H,18-25,27-28H2,1-7H3.

What are the key properties of tert-butyl 7-[4-[4-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]phenyl]piperidin-1-yl]sulfonyl-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxo-2H-quinazoline-1-carboxylate?

tert-butyl 7-[4-[4-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]phenyl]piperidin-1-yl]sulfonyl-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxo-2H-quinazoline-1-carboxylate has a molecular weight of 844.02 g/mol, XLogP of 5.86, 14 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 7-[4-[4-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]phenyl]piperidin-1-yl]sulfonyl-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxo-2H-quinazoline-1-carboxylate is sourced from PubChem (CID 164569849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).