methyl 2-[2-(3-bromophenyl)-7,8-dimethyl-5-(4-methyl-4-prop-2-enoxypiperidin-1-yl)imidazo[1,2-a]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate

C31H40BrN3O4 — CID 118308862

About methyl 2-[2-(3-bromophenyl)-7,8-dimethyl-5-(4-methyl-4-prop-2-enoxypiperidin-1-yl)imidazo[1,2-a]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate

methyl 2-[2-(3-bromophenyl)-7,8-dimethyl-5-(4-methyl-4-prop-2-enoxypiperidin-1-yl)imidazo[1,2-a]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (PubChem CID 118308862) has the molecular formula C31H40BrN3O4 and a molecular weight of 598.58 g/mol. Its IUPAC name is methyl 2-[2-(3-bromophenyl)-7,8-dimethyl-5-(4-methyl-4-prop-2-enoxypiperidin-1-yl)imidazo[1,2-a]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate.

Molecular Properties

• Compound Name: methyl 2-[2-(3-bromophenyl)-7,8-dimethyl-5-(4-methyl-4-prop-2-enoxypiperidin-1-yl)imidazo[1,2-a]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
• PubChem CID: 118308862
• Molecular Formula: C31H40BrN3O4
• Molecular Weight: 598.58 g/mol
• Exact Mass: 597.22
• IUPAC Name: methyl 2-[2-(3-bromophenyl)-7,8-dimethyl-5-(4-methyl-4-prop-2-enoxypiperidin-1-yl)imidazo[1,2-a]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
• SMILES: C=CCOC1(C)CCN(c2c(C(OC(C)(C)C)C(=O)OC)c(C)c(C)c3nc(-c4cccc(Br)c4)cn23)CC1
• InChI: InChI=1S/C31H40BrN3O4/c1-9-17-38-31(7)13-15-34(16-14-31)28-25(26(29(36)37-8)39-30(4,5)6)20(2)21(3)27-33-24(19-35(27)28)22-11-10-12-23(32)18-22/h9-12,18-19,26H,1,13-17H2,2-8H3
• InChIKey: VOZKIDZHMQPCAA-UHFFFAOYSA-N
• XLogP: 6.97
• TPSA: 65.30 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.58
LogP ≤ 5	6.97
H-Bond Donors ≤ 5	0
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 methyl 2-[2-(3-bromophenyl)-7,8-dimethyl-5-(4-methyl-4-prop-2-enoxypiperidin-1-yl)imidazo[1,2-a]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?

The IUPAC name of methyl 2-[2-(3-bromophenyl)-7,8-dimethyl-5-(4-methyl-4-prop-2-enoxypiperidin-1-yl)imidazo[1,2-a]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (CID 118308862) is methyl 2-[2-(3-bromophenyl)-7,8-dimethyl-5-(4-methyl-4-prop-2-enoxypiperidin-1-yl)imidazo[1,2-a]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate.

What is the SMILES notation for methyl 2-[2-(3-bromophenyl)-7,8-dimethyl-5-(4-methyl-4-prop-2-enoxypiperidin-1-yl)imidazo[1,2-a]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?

The canonical SMILES for methyl 2-[2-(3-bromophenyl)-7,8-dimethyl-5-(4-methyl-4-prop-2-enoxypiperidin-1-yl)imidazo[1,2-a]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate is C=CCOC1(C)CCN(c2c(C(OC(C)(C)C)C(=O)OC)c(C)c(C)c3nc(-c4cccc(Br)c4)cn23)CC1.

What is the InChIKey of methyl 2-[2-(3-bromophenyl)-7,8-dimethyl-5-(4-methyl-4-prop-2-enoxypiperidin-1-yl)imidazo[1,2-a]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?

The InChIKey is VOZKIDZHMQPCAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40BrN3O4/c1-9-17-38-31(7)13-15-34(16-14-31)28-25(26(29(36)37-8)39-30(4,5)6)20(2)21(3)27-33-24(19-35(27)28)22-11-10-12-23(32)18-22/h9-12,18-19,26H,1,13-17H2,2-8H3.

What are the key properties of methyl 2-[2-(3-bromophenyl)-7,8-dimethyl-5-(4-methyl-4-prop-2-enoxypiperidin-1-yl)imidazo[1,2-a]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?

methyl 2-[2-(3-bromophenyl)-7,8-dimethyl-5-(4-methyl-4-prop-2-enoxypiperidin-1-yl)imidazo[1,2-a]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate has a molecular weight of 598.58 g/mol, XLogP of 6.97, 8 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)-7,8-dimethyl-5-(4-methyl-4-prop-2-enoxypiperidin-1-yl)imidazo[1,2-a]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate is sourced from PubChem (CID 118308862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).