[(2R)-3-[2-(3-methoxyphenyl)-4-oxo-3-[2-oxo-2-(propan-2-ylamino)ethyl]quinazolin-6-yl]oxy-2-methylpropyl] methanesulfonate

C25H31N3O7S — CID 59511753

About [(2R)-3-[2-(3-methoxyphenyl)-4-oxo-3-[2-oxo-2-(propan-2-ylamino)ethyl]quinazolin-6-yl]oxy-2-methylpropyl] methanesulfonate

[(2R)-3-[2-(3-methoxyphenyl)-4-oxo-3-[2-oxo-2-(propan-2-ylamino)ethyl]quinazolin-6-yl]oxy-2-methylpropyl] methanesulfonate (PubChem CID 59511753) has the molecular formula C25H31N3O7S and a molecular weight of 517.60 g/mol. Its IUPAC name is [(2R)-3-[2-(3-methoxyphenyl)-4-oxo-3-[2-oxo-2-(propan-2-ylamino)ethyl]quinazolin-6-yl]oxy-2-methylpropyl] methanesulfonate.

Molecular Properties

• Compound Name: [(2R)-3-[2-(3-methoxyphenyl)-4-oxo-3-[2-oxo-2-(propan-2-ylamino)ethyl]quinazolin-6-yl]oxy-2-methylpropyl] methanesulfonate
• PubChem CID: 59511753
• Molecular Formula: C25H31N3O7S
• Molecular Weight: 517.60 g/mol
• Exact Mass: 517.19
• IUPAC Name: [(2R)-3-[2-(3-methoxyphenyl)-4-oxo-3-[2-oxo-2-(propan-2-ylamino)ethyl]quinazolin-6-yl]oxy-2-methylpropyl] methanesulfonate
• SMILES: COc1cccc(-c2nc3ccc(OC[C@@H](C)COS(C)(=O)=O)cc3c(=O)n2CC(=O)NC(C)C)c1
• InChI: InChI=1S/C25H31N3O7S/c1-16(2)26-23(29)13-28-24(18-7-6-8-19(11-18)33-4)27-22-10-9-20(12-21(22)25(28)30)34-14-17(3)15-35-36(5,31)32/h6-12,16-17H,13-15H2,1-5H3,(H,26,29)/t17-/m1/s1
• InChIKey: GIYRPJPHVJBOPN-QGZVFWFLSA-N
• XLogP: 2.59
• TPSA: 125.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.60
LogP ≤ 5	2.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-[2-(3-methoxyphenyl)-4-oxo-3-[2-oxo-2-(propan-2-ylamino)ethyl]quinazolin-6-yl]oxy-2-methylpropyl] methanesulfonate?

The IUPAC name of [(2R)-3-[2-(3-methoxyphenyl)-4-oxo-3-[2-oxo-2-(propan-2-ylamino)ethyl]quinazolin-6-yl]oxy-2-methylpropyl] methanesulfonate (CID 59511753) is [(2R)-3-[2-(3-methoxyphenyl)-4-oxo-3-[2-oxo-2-(propan-2-ylamino)ethyl]quinazolin-6-yl]oxy-2-methylpropyl] methanesulfonate.

What is the SMILES notation for [(2R)-3-[2-(3-methoxyphenyl)-4-oxo-3-[2-oxo-2-(propan-2-ylamino)ethyl]quinazolin-6-yl]oxy-2-methylpropyl] methanesulfonate?

The canonical SMILES for [(2R)-3-[2-(3-methoxyphenyl)-4-oxo-3-[2-oxo-2-(propan-2-ylamino)ethyl]quinazolin-6-yl]oxy-2-methylpropyl] methanesulfonate is COc1cccc(-c2nc3ccc(OC[C@@H](C)COS(C)(=O)=O)cc3c(=O)n2CC(=O)NC(C)C)c1.

What is the InChIKey of [(2R)-3-[2-(3-methoxyphenyl)-4-oxo-3-[2-oxo-2-(propan-2-ylamino)ethyl]quinazolin-6-yl]oxy-2-methylpropyl] methanesulfonate?

The InChIKey is GIYRPJPHVJBOPN-QGZVFWFLSA-N. The full InChI is InChI=1S/C25H31N3O7S/c1-16(2)26-23(29)13-28-24(18-7-6-8-19(11-18)33-4)27-22-10-9-20(12-21(22)25(28)30)34-14-17(3)15-35-36(5,31)32/h6-12,16-17H,13-15H2,1-5H3,(H,26,29)/t17-/m1/s1.

What are the key properties of [(2R)-3-[2-(3-methoxyphenyl)-4-oxo-3-[2-oxo-2-(propan-2-ylamino)ethyl]quinazolin-6-yl]oxy-2-methylpropyl] methanesulfonate?

[(2R)-3-[2-(3-methoxyphenyl)-4-oxo-3-[2-oxo-2-(propan-2-ylamino)ethyl]quinazolin-6-yl]oxy-2-methylpropyl] methanesulfonate has a molecular weight of 517.60 g/mol, XLogP of 2.59, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-[2-(3-methoxyphenyl)-4-oxo-3-[2-oxo-2-(propan-2-ylamino)ethyl]quinazolin-6-yl]oxy-2-methylpropyl] methanesulfonate is sourced from PubChem (CID 59511753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).