ethyl 2-[2-(3-bromophenyl)-6-methyl-8-(4-methyl-4-prop-2-enoxypiperidin-1-yl)imidazo[1,2-a]pyridin-7-yl]-2-hydroxyacetate

C27H32BrN3O4 — CID 123600739

About ethyl 2-[2-(3-bromophenyl)-6-methyl-8-(4-methyl-4-prop-2-enoxypiperidin-1-yl)imidazo[1,2-a]pyridin-7-yl]-2-hydroxyacetate

ethyl 2-[2-(3-bromophenyl)-6-methyl-8-(4-methyl-4-prop-2-enoxypiperidin-1-yl)imidazo[1,2-a]pyridin-7-yl]-2-hydroxyacetate (PubChem CID 123600739) has the molecular formula C27H32BrN3O4 and a molecular weight of 542.47 g/mol. Its IUPAC name is ethyl 2-[2-(3-bromophenyl)-6-methyl-8-(4-methyl-4-prop-2-enoxypiperidin-1-yl)imidazo[1,2-a]pyridin-7-yl]-2-hydroxyacetate.

Molecular Properties

• Compound Name: ethyl 2-[2-(3-bromophenyl)-6-methyl-8-(4-methyl-4-prop-2-enoxypiperidin-1-yl)imidazo[1,2-a]pyridin-7-yl]-2-hydroxyacetate
• PubChem CID: 123600739
• Molecular Formula: C27H32BrN3O4
• Molecular Weight: 542.47 g/mol
• Exact Mass: 541.16
• IUPAC Name: ethyl 2-[2-(3-bromophenyl)-6-methyl-8-(4-methyl-4-prop-2-enoxypiperidin-1-yl)imidazo[1,2-a]pyridin-7-yl]-2-hydroxyacetate
• SMILES: C=CCOC1(C)CCN(c2c(C(O)C(=O)OCC)c(C)cn3cc(-c4cccc(Br)c4)nc23)CC1
• InChI: InChI=1S/C27H32BrN3O4/c1-5-14-35-27(4)10-12-30(13-11-27)23-22(24(32)26(33)34-6-2)18(3)16-31-17-21(29-25(23)31)19-8-7-9-20(28)15-19/h5,7-9,15-17,24,32H,1,6,10-14H2,2-4H3
• InChIKey: FTZXHSBKMOXSTF-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 76.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.47
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(3-bromophenyl)-6-methyl-8-(4-methyl-4-prop-2-enoxypiperidin-1-yl)imidazo[1,2-a]pyridin-7-yl]-2-hydroxyacetate?

The IUPAC name of ethyl 2-[2-(3-bromophenyl)-6-methyl-8-(4-methyl-4-prop-2-enoxypiperidin-1-yl)imidazo[1,2-a]pyridin-7-yl]-2-hydroxyacetate (CID 123600739) is ethyl 2-[2-(3-bromophenyl)-6-methyl-8-(4-methyl-4-prop-2-enoxypiperidin-1-yl)imidazo[1,2-a]pyridin-7-yl]-2-hydroxyacetate.

What is the SMILES notation for ethyl 2-[2-(3-bromophenyl)-6-methyl-8-(4-methyl-4-prop-2-enoxypiperidin-1-yl)imidazo[1,2-a]pyridin-7-yl]-2-hydroxyacetate?

The canonical SMILES for ethyl 2-[2-(3-bromophenyl)-6-methyl-8-(4-methyl-4-prop-2-enoxypiperidin-1-yl)imidazo[1,2-a]pyridin-7-yl]-2-hydroxyacetate is C=CCOC1(C)CCN(c2c(C(O)C(=O)OCC)c(C)cn3cc(-c4cccc(Br)c4)nc23)CC1.

What is the InChIKey of ethyl 2-[2-(3-bromophenyl)-6-methyl-8-(4-methyl-4-prop-2-enoxypiperidin-1-yl)imidazo[1,2-a]pyridin-7-yl]-2-hydroxyacetate?

The InChIKey is FTZXHSBKMOXSTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32BrN3O4/c1-5-14-35-27(4)10-12-30(13-11-27)23-22(24(32)26(33)34-6-2)18(3)16-31-17-21(29-25(23)31)19-8-7-9-20(28)15-19/h5,7-9,15-17,24,32H,1,6,10-14H2,2-4H3.

What are the key properties of ethyl 2-[2-(3-bromophenyl)-6-methyl-8-(4-methyl-4-prop-2-enoxypiperidin-1-yl)imidazo[1,2-a]pyridin-7-yl]-2-hydroxyacetate?

ethyl 2-[2-(3-bromophenyl)-6-methyl-8-(4-methyl-4-prop-2-enoxypiperidin-1-yl)imidazo[1,2-a]pyridin-7-yl]-2-hydroxyacetate has a molecular weight of 542.47 g/mol, XLogP of 5.23, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-(3-bromophenyl)-6-methyl-8-(4-methyl-4-prop-2-enoxypiperidin-1-yl)imidazo[1,2-a]pyridin-7-yl]-2-hydroxyacetate is sourced from PubChem (CID 123600739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).