methyl (2S)-2-[4-[3-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-2,5-dimethylpyrrol-1-yl]phenoxy]propanoate

C37H40N4O5 — CID 126291406

About methyl (2S)-2-[4-[3-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-2,5-dimethylpyrrol-1-yl]phenoxy]propanoate

methyl (2S)-2-[4-[3-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-2,5-dimethylpyrrol-1-yl]phenoxy]propanoate (PubChem CID 126291406) has the molecular formula C37H40N4O5 and a molecular weight of 620.75 g/mol. Its IUPAC name is methyl (2S)-2-[4-[3-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-2,5-dimethylpyrrol-1-yl]phenoxy]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[4-[3-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-2,5-dimethylpyrrol-1-yl]phenoxy]propanoate
• PubChem CID: 126291406
• Molecular Formula: C37H40N4O5
• Molecular Weight: 620.75 g/mol
• Exact Mass: 620.30
• IUPAC Name: methyl (2S)-2-[4-[3-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-2,5-dimethylpyrrol-1-yl]phenoxy]propanoate
• SMILES: CCOc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cc(C)n(-c3ccc(O[C@@H](C)C(=O)OC)cc3)c2C)cc1C(C)C
• InChI: InChI=1S/C37H40N4O5/c1-9-45-34-18-23(4)32(20-31(34)22(2)3)35-39-33-13-11-10-12-30(33)36(42)41(35)38-21-27-19-24(5)40(25(27)6)28-14-16-29(17-15-28)46-26(7)37(43)44-8/h10-22,26H,9H2,1-8H3/t26-/m0/s1
• InChIKey: WYUMUSXUZZGKSF-SANMLTNESA-N
• XLogP: 7.12
• TPSA: 96.94 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.75
LogP ≤ 5	7.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[4-[3-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-2,5-dimethylpyrrol-1-yl]phenoxy]propanoate?

The IUPAC name of methyl (2S)-2-[4-[3-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-2,5-dimethylpyrrol-1-yl]phenoxy]propanoate (CID 126291406) is methyl (2S)-2-[4-[3-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-2,5-dimethylpyrrol-1-yl]phenoxy]propanoate.

What is the SMILES notation for methyl (2S)-2-[4-[3-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-2,5-dimethylpyrrol-1-yl]phenoxy]propanoate?

The canonical SMILES for methyl (2S)-2-[4-[3-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-2,5-dimethylpyrrol-1-yl]phenoxy]propanoate is CCOc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cc(C)n(-c3ccc(O[C@@H](C)C(=O)OC)cc3)c2C)cc1C(C)C.

What is the InChIKey of methyl (2S)-2-[4-[3-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-2,5-dimethylpyrrol-1-yl]phenoxy]propanoate?

The InChIKey is WYUMUSXUZZGKSF-SANMLTNESA-N. The full InChI is InChI=1S/C37H40N4O5/c1-9-45-34-18-23(4)32(20-31(34)22(2)3)35-39-33-13-11-10-12-30(33)36(42)41(35)38-21-27-19-24(5)40(25(27)6)28-14-16-29(17-15-28)46-26(7)37(43)44-8/h10-22,26H,9H2,1-8H3/t26-/m0/s1.

What are the key properties of methyl (2S)-2-[4-[3-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-2,5-dimethylpyrrol-1-yl]phenoxy]propanoate?

methyl (2S)-2-[4-[3-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-2,5-dimethylpyrrol-1-yl]phenoxy]propanoate has a molecular weight of 620.75 g/mol, XLogP of 7.12, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[4-[3-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-2,5-dimethylpyrrol-1-yl]phenoxy]propanoate is sourced from PubChem (CID 126291406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).