[3-[4-[4-[2-chloro-4-[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenoxy]anilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-3-oxoprop-1-en-2-yl] methanesulfonate

C33H31ClN6O8S — CID 153388245

About [3-[4-[4-[2-chloro-4-[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenoxy]anilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-3-oxoprop-1-en-2-yl] methanesulfonate

[3-[4-[4-[2-chloro-4-[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenoxy]anilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-3-oxoprop-1-en-2-yl] methanesulfonate (PubChem CID 153388245) has the molecular formula C33H31ClN6O8S and a molecular weight of 707.17 g/mol. Its IUPAC name is [3-[4-[4-[2-chloro-4-[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenoxy]anilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-3-oxoprop-1-en-2-yl] methanesulfonate.

Molecular Properties

• Compound Name: [3-[4-[4-[2-chloro-4-[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenoxy]anilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-3-oxoprop-1-en-2-yl] methanesulfonate
• PubChem CID: 153388245
• Molecular Formula: C33H31ClN6O8S
• Molecular Weight: 707.17 g/mol
• Exact Mass: 706.16
• IUPAC Name: [3-[4-[4-[2-chloro-4-[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenoxy]anilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-3-oxoprop-1-en-2-yl] methanesulfonate
• SMILES: C=C(OS(C)(=O)=O)C(=O)N1CCC(Oc2cc3c(Nc4ccc(Oc5cccc(-c6nnc(C)o6)c5)cc4Cl)ncnc3cc2OC)CC1
• InChI: InChI=1S/C33H31ClN6O8S/c1-19(48-49(4,42)43)33(41)40-12-10-22(11-13-40)47-30-16-25-28(17-29(30)44-3)35-18-36-31(25)37-27-9-8-24(15-26(27)34)46-23-7-5-6-21(14-23)32-39-38-20(2)45-32/h5-9,14-18,22H,1,10-13H2,2-4H3,(H,35,36,37)
• InChIKey: WJDXVJWNFKFGGA-UHFFFAOYSA-N
• XLogP: 6.05
• TPSA: 168.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	707.17
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[4-[4-[2-chloro-4-[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenoxy]anilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-3-oxoprop-1-en-2-yl] methanesulfonate?

The IUPAC name of [3-[4-[4-[2-chloro-4-[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenoxy]anilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-3-oxoprop-1-en-2-yl] methanesulfonate (CID 153388245) is [3-[4-[4-[2-chloro-4-[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenoxy]anilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-3-oxoprop-1-en-2-yl] methanesulfonate.

What is the SMILES notation for [3-[4-[4-[2-chloro-4-[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenoxy]anilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-3-oxoprop-1-en-2-yl] methanesulfonate?

The canonical SMILES for [3-[4-[4-[2-chloro-4-[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenoxy]anilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-3-oxoprop-1-en-2-yl] methanesulfonate is C=C(OS(C)(=O)=O)C(=O)N1CCC(Oc2cc3c(Nc4ccc(Oc5cccc(-c6nnc(C)o6)c5)cc4Cl)ncnc3cc2OC)CC1.

What is the InChIKey of [3-[4-[4-[2-chloro-4-[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenoxy]anilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-3-oxoprop-1-en-2-yl] methanesulfonate?

The InChIKey is WJDXVJWNFKFGGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31ClN6O8S/c1-19(48-49(4,42)43)33(41)40-12-10-22(11-13-40)47-30-16-25-28(17-29(30)44-3)35-18-36-31(25)37-27-9-8-24(15-26(27)34)46-23-7-5-6-21(14-23)32-39-38-20(2)45-32/h5-9,14-18,22H,1,10-13H2,2-4H3,(H,35,36,37).

What are the key properties of [3-[4-[4-[2-chloro-4-[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenoxy]anilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-3-oxoprop-1-en-2-yl] methanesulfonate?

[3-[4-[4-[2-chloro-4-[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenoxy]anilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-3-oxoprop-1-en-2-yl] methanesulfonate has a molecular weight of 707.17 g/mol, XLogP of 6.05, 11 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[4-[4-[2-chloro-4-[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenoxy]anilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-3-oxoprop-1-en-2-yl] methanesulfonate is sourced from PubChem (CID 153388245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).