methyl 2-[2-(3-bromophenyl)-7-methyl-5-(4-methyl-4-prop-2-enoxypiperidin-1-yl)imidazo[1,2-a]pyridin-6-yl]-2-oxoacetate

C26H28BrN3O4 — CID 118308795

About methyl 2-[2-(3-bromophenyl)-7-methyl-5-(4-methyl-4-prop-2-enoxypiperidin-1-yl)imidazo[1,2-a]pyridin-6-yl]-2-oxoacetate

methyl 2-[2-(3-bromophenyl)-7-methyl-5-(4-methyl-4-prop-2-enoxypiperidin-1-yl)imidazo[1,2-a]pyridin-6-yl]-2-oxoacetate (PubChem CID 118308795) has the molecular formula C26H28BrN3O4 and a molecular weight of 526.43 g/mol. Its IUPAC name is methyl 2-[2-(3-bromophenyl)-7-methyl-5-(4-methyl-4-prop-2-enoxypiperidin-1-yl)imidazo[1,2-a]pyridin-6-yl]-2-oxoacetate.

Molecular Properties

• Compound Name: methyl 2-[2-(3-bromophenyl)-7-methyl-5-(4-methyl-4-prop-2-enoxypiperidin-1-yl)imidazo[1,2-a]pyridin-6-yl]-2-oxoacetate
• PubChem CID: 118308795
• Molecular Formula: C26H28BrN3O4
• Molecular Weight: 526.43 g/mol
• Exact Mass: 525.13
• IUPAC Name: methyl 2-[2-(3-bromophenyl)-7-methyl-5-(4-methyl-4-prop-2-enoxypiperidin-1-yl)imidazo[1,2-a]pyridin-6-yl]-2-oxoacetate
• SMILES: C=CCOC1(C)CCN(c2c(C(=O)C(=O)OC)c(C)cc3nc(-c4cccc(Br)c4)cn23)CC1
• InChI: InChI=1S/C26H28BrN3O4/c1-5-13-34-26(3)9-11-29(12-10-26)24-22(23(31)25(32)33-4)17(2)14-21-28-20(16-30(21)24)18-7-6-8-19(27)15-18/h5-8,14-16H,1,9-13H2,2-4H3
• InChIKey: PBOUXHPIPXYHQM-UHFFFAOYSA-N
• XLogP: 4.99
• TPSA: 73.14 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.43
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(3-bromophenyl)-7-methyl-5-(4-methyl-4-prop-2-enoxypiperidin-1-yl)imidazo[1,2-a]pyridin-6-yl]-2-oxoacetate?

The IUPAC name of methyl 2-[2-(3-bromophenyl)-7-methyl-5-(4-methyl-4-prop-2-enoxypiperidin-1-yl)imidazo[1,2-a]pyridin-6-yl]-2-oxoacetate (CID 118308795) is methyl 2-[2-(3-bromophenyl)-7-methyl-5-(4-methyl-4-prop-2-enoxypiperidin-1-yl)imidazo[1,2-a]pyridin-6-yl]-2-oxoacetate.

What is the SMILES notation for methyl 2-[2-(3-bromophenyl)-7-methyl-5-(4-methyl-4-prop-2-enoxypiperidin-1-yl)imidazo[1,2-a]pyridin-6-yl]-2-oxoacetate?

The canonical SMILES for methyl 2-[2-(3-bromophenyl)-7-methyl-5-(4-methyl-4-prop-2-enoxypiperidin-1-yl)imidazo[1,2-a]pyridin-6-yl]-2-oxoacetate is C=CCOC1(C)CCN(c2c(C(=O)C(=O)OC)c(C)cc3nc(-c4cccc(Br)c4)cn23)CC1.

What is the InChIKey of methyl 2-[2-(3-bromophenyl)-7-methyl-5-(4-methyl-4-prop-2-enoxypiperidin-1-yl)imidazo[1,2-a]pyridin-6-yl]-2-oxoacetate?

The InChIKey is PBOUXHPIPXYHQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28BrN3O4/c1-5-13-34-26(3)9-11-29(12-10-26)24-22(23(31)25(32)33-4)17(2)14-21-28-20(16-30(21)24)18-7-6-8-19(27)15-18/h5-8,14-16H,1,9-13H2,2-4H3.

What are the key properties of methyl 2-[2-(3-bromophenyl)-7-methyl-5-(4-methyl-4-prop-2-enoxypiperidin-1-yl)imidazo[1,2-a]pyridin-6-yl]-2-oxoacetate?

methyl 2-[2-(3-bromophenyl)-7-methyl-5-(4-methyl-4-prop-2-enoxypiperidin-1-yl)imidazo[1,2-a]pyridin-6-yl]-2-oxoacetate has a molecular weight of 526.43 g/mol, XLogP of 4.99, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2-(3-bromophenyl)-7-methyl-5-(4-methyl-4-prop-2-enoxypiperidin-1-yl)imidazo[1,2-a]pyridin-6-yl]-2-oxoacetate is sourced from PubChem (CID 118308795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).