(2S)-2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxy-6-iodophenoxy]propanoic acid

C26H27BrIN3O5 — CID 126321654

About (2S)-2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxy-6-iodophenoxy]propanoic acid

(2S)-2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxy-6-iodophenoxy]propanoic acid (PubChem CID 126321654) has the molecular formula C26H27BrIN3O5 and a molecular weight of 668.33 g/mol. Its IUPAC name is (2S)-2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxy-6-iodophenoxy]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxy-6-iodophenoxy]propanoic acid
• PubChem CID: 126321654
• Molecular Formula: C26H27BrIN3O5
• Molecular Weight: 668.33 g/mol
• Exact Mass: 667.02
• IUPAC Name: (2S)-2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxy-6-iodophenoxy]propanoic acid
• SMILES: CCOc1cc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)cc(I)c1O[C@@H](C)C(=O)O
• InChI: InChI=1S/C26H27BrIN3O5/c1-3-35-22-12-16(11-20(28)23(22)36-15(2)26(33)34)14-29-31-24(17-7-5-4-6-8-17)30-21-10-9-18(27)13-19(21)25(31)32/h9-15,17H,3-8H2,1-2H3,(H,33,34)/t15-/m0/s1
• InChIKey: JPDZWLFAFLVXLW-HNNXBMFYSA-N
• XLogP: 5.94
• TPSA: 103.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.33
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxy-6-iodophenoxy]propanoic acid?

The IUPAC name of (2S)-2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxy-6-iodophenoxy]propanoic acid (CID 126321654) is (2S)-2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxy-6-iodophenoxy]propanoic acid.

What is the SMILES notation for (2S)-2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxy-6-iodophenoxy]propanoic acid?

The canonical SMILES for (2S)-2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxy-6-iodophenoxy]propanoic acid is CCOc1cc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)cc(I)c1O[C@@H](C)C(=O)O.

What is the InChIKey of (2S)-2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxy-6-iodophenoxy]propanoic acid?

The InChIKey is JPDZWLFAFLVXLW-HNNXBMFYSA-N. The full InChI is InChI=1S/C26H27BrIN3O5/c1-3-35-22-12-16(11-20(28)23(22)36-15(2)26(33)34)14-29-31-24(17-7-5-4-6-8-17)30-21-10-9-18(27)13-19(21)25(31)32/h9-15,17H,3-8H2,1-2H3,(H,33,34)/t15-/m0/s1.

What are the key properties of (2S)-2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxy-6-iodophenoxy]propanoic acid?

(2S)-2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxy-6-iodophenoxy]propanoic acid has a molecular weight of 668.33 g/mol, XLogP of 5.94, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxy-6-iodophenoxy]propanoic acid is sourced from PubChem (CID 126321654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).