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

C45H61N3O14S2 — CID 164569870

About tert-butyl 7-[4-[4-[2-[2-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]ethoxy]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-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]ethoxy]ethoxy]phenyl]piperidin-1-yl]sulfonyl-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxo-2H-quinazoline-1-carboxylate (PubChem CID 164569870) has the molecular formula C45H61N3O14S2 and a molecular weight of 932.12 g/mol. Its IUPAC name is tert-butyl 7-[4-[4-[2-[2-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]ethoxy]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-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]ethoxy]ethoxy]phenyl]piperidin-1-yl]sulfonyl-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxo-2H-quinazoline-1-carboxylate
• PubChem CID: 164569870
• Molecular Formula: C45H61N3O14S2
• Molecular Weight: 932.12 g/mol
• Exact Mass: 931.36
• IUPAC Name: tert-butyl 7-[4-[4-[2-[2-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]ethoxy]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)OCCOCCOCCOCCOc2ccc(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/C45H61N3O14S2/c1-33-8-14-37(15-9-33)64(54,55)60-29-27-58-25-23-56-22-24-57-26-28-59-36-12-10-34(11-13-36)35-18-20-47(21-19-35)63(52,53)38-16-17-39-40(30-38)48(43(51)62-45(5,6)7)32-46(42(39)50)31-41(49)61-44(2,3)4/h8-17,30,35H,18-29,31-32H2,1-7H3
• InChIKey: MPOMRIHDBBXQKR-UHFFFAOYSA-N
• XLogP: 5.89
• TPSA: 193.82 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 20
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	932.12
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

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-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]ethoxy]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-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]ethoxy]ethoxy]phenyl]piperidin-1-yl]sulfonyl-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxo-2H-quinazoline-1-carboxylate (CID 164569870) is tert-butyl 7-[4-[4-[2-[2-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]ethoxy]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-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]ethoxy]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-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]ethoxy]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)OCCOCCOCCOCCOc2ccc(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-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]ethoxy]ethoxy]phenyl]piperidin-1-yl]sulfonyl-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxo-2H-quinazoline-1-carboxylate?

The InChIKey is MPOMRIHDBBXQKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H61N3O14S2/c1-33-8-14-37(15-9-33)64(54,55)60-29-27-58-25-23-56-22-24-57-26-28-59-36-12-10-34(11-13-36)35-18-20-47(21-19-35)63(52,53)38-16-17-39-40(30-38)48(43(51)62-45(5,6)7)32-46(42(39)50)31-41(49)61-44(2,3)4/h8-17,30,35H,18-29,31-32H2,1-7H3.

What are the key properties of tert-butyl 7-[4-[4-[2-[2-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]ethoxy]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-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]ethoxy]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 932.12 g/mol, XLogP of 5.89, 20 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 7-[4-[4-[2-[2-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]ethoxy]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 164569870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).