(2R)-2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-dimethoxyphenoxy]propanoic acid

C26H28BrN3O6 — CID 126330142

About (2R)-2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-dimethoxyphenoxy]propanoic acid

(2R)-2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-dimethoxyphenoxy]propanoic acid (PubChem CID 126330142) has the molecular formula C26H28BrN3O6 and a molecular weight of 558.43 g/mol. Its IUPAC name is (2R)-2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-dimethoxyphenoxy]propanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-dimethoxyphenoxy]propanoic acid
• PubChem CID: 126330142
• Molecular Formula: C26H28BrN3O6
• Molecular Weight: 558.43 g/mol
• Exact Mass: 557.12
• IUPAC Name: (2R)-2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-dimethoxyphenoxy]propanoic acid
• SMILES: COc1cc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)cc(OC)c1O[C@H](C)C(=O)O
• InChI: InChI=1S/C26H28BrN3O6/c1-15(26(32)33)36-23-21(34-2)11-16(12-22(23)35-3)14-28-30-24(17-7-5-4-6-8-17)29-20-10-9-18(27)13-19(20)25(30)31/h9-15,17H,4-8H2,1-3H3,(H,32,33)/t15-/m1/s1
• InChIKey: QQFBUPQPLORTIE-OAHLLOKOSA-N
• XLogP: 4.96
• TPSA: 112.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.43
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-dimethoxyphenoxy]propanoic acid?

The IUPAC name of (2R)-2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-dimethoxyphenoxy]propanoic acid (CID 126330142) is (2R)-2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-dimethoxyphenoxy]propanoic acid.

What is the SMILES notation for (2R)-2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-dimethoxyphenoxy]propanoic acid?

The canonical SMILES for (2R)-2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-dimethoxyphenoxy]propanoic acid is COc1cc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)cc(OC)c1O[C@H](C)C(=O)O.

What is the InChIKey of (2R)-2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-dimethoxyphenoxy]propanoic acid?

The InChIKey is QQFBUPQPLORTIE-OAHLLOKOSA-N. The full InChI is InChI=1S/C26H28BrN3O6/c1-15(26(32)33)36-23-21(34-2)11-16(12-22(23)35-3)14-28-30-24(17-7-5-4-6-8-17)29-20-10-9-18(27)13-19(20)25(30)31/h9-15,17H,4-8H2,1-3H3,(H,32,33)/t15-/m1/s1.

What are the key properties of (2R)-2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-dimethoxyphenoxy]propanoic acid?

(2R)-2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-dimethoxyphenoxy]propanoic acid has a molecular weight of 558.43 g/mol, XLogP of 4.96, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-dimethoxyphenoxy]propanoic acid is sourced from PubChem (CID 126330142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).