2-[7-methyl-2-[3-(3-methylphenyl)-2-[(2S)-pent-4-en-2-yl]oxyphenyl]-5-(4-methyl-4-prop-2-enoxypiperidin-1-yl)imidazo[1,2-a]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C41H51N3O5 — CID 118326376

About 2-[7-methyl-2-[3-(3-methylphenyl)-2-[(2S)-pent-4-en-2-yl]oxyphenyl]-5-(4-methyl-4-prop-2-enoxypiperidin-1-yl)imidazo[1,2-a]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

2-[7-methyl-2-[3-(3-methylphenyl)-2-[(2S)-pent-4-en-2-yl]oxyphenyl]-5-(4-methyl-4-prop-2-enoxypiperidin-1-yl)imidazo[1,2-a]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 118326376) has the molecular formula C41H51N3O5 and a molecular weight of 665.88 g/mol. Its IUPAC name is 2-[7-methyl-2-[3-(3-methylphenyl)-2-[(2S)-pent-4-en-2-yl]oxyphenyl]-5-(4-methyl-4-prop-2-enoxypiperidin-1-yl)imidazo[1,2-a]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

• Compound Name: 2-[7-methyl-2-[3-(3-methylphenyl)-2-[(2S)-pent-4-en-2-yl]oxyphenyl]-5-(4-methyl-4-prop-2-enoxypiperidin-1-yl)imidazo[1,2-a]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 118326376
• Molecular Formula: C41H51N3O5
• Molecular Weight: 665.88 g/mol
• Exact Mass: 665.38
• IUPAC Name: 2-[7-methyl-2-[3-(3-methylphenyl)-2-[(2S)-pent-4-en-2-yl]oxyphenyl]-5-(4-methyl-4-prop-2-enoxypiperidin-1-yl)imidazo[1,2-a]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• SMILES: C=CCOC1(C)CCN(c2c(C(OC(C)(C)C)C(=O)O)c(C)cc3nc(-c4cccc(-c5cccc(C)c5)c4O[C@@H](C)CC=C)cn23)CC1
• InChI: InChI=1S/C41H51N3O5/c1-10-14-29(5)48-36-31(30-16-12-15-27(3)24-30)17-13-18-32(36)33-26-44-34(42-33)25-28(4)35(37(39(45)46)49-40(6,7)8)38(44)43-21-19-41(9,20-22-43)47-23-11-2/h10-13,15-18,24-26,29,37H,1-2,14,19-23H2,3-9H3,(H,45,46)/t29-,37?/m0/s1
• InChIKey: AYSLTUAQUBHCJL-VFIQEOMOSA-N
• XLogP: 9.13
• TPSA: 85.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.88
LogP ≤ 5	9.13
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 2-[7-methyl-2-[3-(3-methylphenyl)-2-[(2S)-pent-4-en-2-yl]oxyphenyl]-5-(4-methyl-4-prop-2-enoxypiperidin-1-yl)imidazo[1,2-a]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The IUPAC name of 2-[7-methyl-2-[3-(3-methylphenyl)-2-[(2S)-pent-4-en-2-yl]oxyphenyl]-5-(4-methyl-4-prop-2-enoxypiperidin-1-yl)imidazo[1,2-a]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 118326376) is 2-[7-methyl-2-[3-(3-methylphenyl)-2-[(2S)-pent-4-en-2-yl]oxyphenyl]-5-(4-methyl-4-prop-2-enoxypiperidin-1-yl)imidazo[1,2-a]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

What is the SMILES notation for 2-[7-methyl-2-[3-(3-methylphenyl)-2-[(2S)-pent-4-en-2-yl]oxyphenyl]-5-(4-methyl-4-prop-2-enoxypiperidin-1-yl)imidazo[1,2-a]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The canonical SMILES for 2-[7-methyl-2-[3-(3-methylphenyl)-2-[(2S)-pent-4-en-2-yl]oxyphenyl]-5-(4-methyl-4-prop-2-enoxypiperidin-1-yl)imidazo[1,2-a]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is C=CCOC1(C)CCN(c2c(C(OC(C)(C)C)C(=O)O)c(C)cc3nc(-c4cccc(-c5cccc(C)c5)c4O[C@@H](C)CC=C)cn23)CC1.

What is the InChIKey of 2-[7-methyl-2-[3-(3-methylphenyl)-2-[(2S)-pent-4-en-2-yl]oxyphenyl]-5-(4-methyl-4-prop-2-enoxypiperidin-1-yl)imidazo[1,2-a]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The InChIKey is AYSLTUAQUBHCJL-VFIQEOMOSA-N. The full InChI is InChI=1S/C41H51N3O5/c1-10-14-29(5)48-36-31(30-16-12-15-27(3)24-30)17-13-18-32(36)33-26-44-34(42-33)25-28(4)35(37(39(45)46)49-40(6,7)8)38(44)43-21-19-41(9,20-22-43)47-23-11-2/h10-13,15-18,24-26,29,37H,1-2,14,19-23H2,3-9H3,(H,45,46)/t29-,37?/m0/s1.

What are the key properties of 2-[7-methyl-2-[3-(3-methylphenyl)-2-[(2S)-pent-4-en-2-yl]oxyphenyl]-5-(4-methyl-4-prop-2-enoxypiperidin-1-yl)imidazo[1,2-a]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

2-[7-methyl-2-[3-(3-methylphenyl)-2-[(2S)-pent-4-en-2-yl]oxyphenyl]-5-(4-methyl-4-prop-2-enoxypiperidin-1-yl)imidazo[1,2-a]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 665.88 g/mol, XLogP of 9.13, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-methyl-2-[3-(3-methylphenyl)-2-[(2S)-pent-4-en-2-yl]oxyphenyl]-5-(4-methyl-4-prop-2-enoxypiperidin-1-yl)imidazo[1,2-a]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 118326376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).