methyl 3-[3-[7-(4-but-3-enyl-4-methylpiperidin-1-yl)-6-[(1S)-2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-methylpyrazolo[1,5-a]pyrimidin-2-yl]phenyl]-4-hydroxybenzoate

C39H48N4O6 — CID 140764354

About methyl 3-[3-[7-(4-but-3-enyl-4-methylpiperidin-1-yl)-6-[(1S)-2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-methylpyrazolo[1,5-a]pyrimidin-2-yl]phenyl]-4-hydroxybenzoate

methyl 3-[3-[7-(4-but-3-enyl-4-methylpiperidin-1-yl)-6-[(1S)-2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-methylpyrazolo[1,5-a]pyrimidin-2-yl]phenyl]-4-hydroxybenzoate (PubChem CID 140764354) has the molecular formula C39H48N4O6 and a molecular weight of 668.84 g/mol. Its IUPAC name is methyl 3-[3-[7-(4-but-3-enyl-4-methylpiperidin-1-yl)-6-[(1S)-2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-methylpyrazolo[1,5-a]pyrimidin-2-yl]phenyl]-4-hydroxybenzoate.

Molecular Properties

• Compound Name: methyl 3-[3-[7-(4-but-3-enyl-4-methylpiperidin-1-yl)-6-[(1S)-2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-methylpyrazolo[1,5-a]pyrimidin-2-yl]phenyl]-4-hydroxybenzoate
• PubChem CID: 140764354
• Molecular Formula: C39H48N4O6
• Molecular Weight: 668.84 g/mol
• Exact Mass: 668.36
• IUPAC Name: methyl 3-[3-[7-(4-but-3-enyl-4-methylpiperidin-1-yl)-6-[(1S)-2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-methylpyrazolo[1,5-a]pyrimidin-2-yl]phenyl]-4-hydroxybenzoate
• SMILES: C=CCCC1(C)CCN(c2c([C@H](OC(C)(C)C)C(=O)OCC)c(C)nc3cc(-c4cccc(-c5cc(C(=O)OC)ccc5O)c4)nn23)CC1
• InChI: InChI=1S/C39H48N4O6/c1-9-11-17-39(7)18-20-42(21-19-39)35-33(34(37(46)48-10-2)49-38(4,5)6)25(3)40-32-24-30(41-43(32)35)27-14-12-13-26(22-27)29-23-28(36(45)47-8)15-16-31(29)44/h9,12-16,22-24,34,44H,1,10-11,17-21H2,2-8H3/t34-/m0/s1
• InChIKey: MTOHFYAJXYSTOO-UMSFTDKQSA-N
• XLogP: 7.86
• TPSA: 115.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.84
LogP ≤ 5	7.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-[7-(4-but-3-enyl-4-methylpiperidin-1-yl)-6-[(1S)-2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-methylpyrazolo[1,5-a]pyrimidin-2-yl]phenyl]-4-hydroxybenzoate?

The IUPAC name of methyl 3-[3-[7-(4-but-3-enyl-4-methylpiperidin-1-yl)-6-[(1S)-2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-methylpyrazolo[1,5-a]pyrimidin-2-yl]phenyl]-4-hydroxybenzoate (CID 140764354) is methyl 3-[3-[7-(4-but-3-enyl-4-methylpiperidin-1-yl)-6-[(1S)-2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-methylpyrazolo[1,5-a]pyrimidin-2-yl]phenyl]-4-hydroxybenzoate.

What is the SMILES notation for methyl 3-[3-[7-(4-but-3-enyl-4-methylpiperidin-1-yl)-6-[(1S)-2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-methylpyrazolo[1,5-a]pyrimidin-2-yl]phenyl]-4-hydroxybenzoate?

The canonical SMILES for methyl 3-[3-[7-(4-but-3-enyl-4-methylpiperidin-1-yl)-6-[(1S)-2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-methylpyrazolo[1,5-a]pyrimidin-2-yl]phenyl]-4-hydroxybenzoate is C=CCCC1(C)CCN(c2c([C@H](OC(C)(C)C)C(=O)OCC)c(C)nc3cc(-c4cccc(-c5cc(C(=O)OC)ccc5O)c4)nn23)CC1.

What is the InChIKey of methyl 3-[3-[7-(4-but-3-enyl-4-methylpiperidin-1-yl)-6-[(1S)-2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-methylpyrazolo[1,5-a]pyrimidin-2-yl]phenyl]-4-hydroxybenzoate?

The InChIKey is MTOHFYAJXYSTOO-UMSFTDKQSA-N. The full InChI is InChI=1S/C39H48N4O6/c1-9-11-17-39(7)18-20-42(21-19-39)35-33(34(37(46)48-10-2)49-38(4,5)6)25(3)40-32-24-30(41-43(32)35)27-14-12-13-26(22-27)29-23-28(36(45)47-8)15-16-31(29)44/h9,12-16,22-24,34,44H,1,10-11,17-21H2,2-8H3/t34-/m0/s1.

What are the key properties of methyl 3-[3-[7-(4-but-3-enyl-4-methylpiperidin-1-yl)-6-[(1S)-2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-methylpyrazolo[1,5-a]pyrimidin-2-yl]phenyl]-4-hydroxybenzoate?

methyl 3-[3-[7-(4-but-3-enyl-4-methylpiperidin-1-yl)-6-[(1S)-2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-methylpyrazolo[1,5-a]pyrimidin-2-yl]phenyl]-4-hydroxybenzoate has a molecular weight of 668.84 g/mol, XLogP of 7.86, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[3-[7-(4-but-3-enyl-4-methylpiperidin-1-yl)-6-[(1S)-2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-methylpyrazolo[1,5-a]pyrimidin-2-yl]phenyl]-4-hydroxybenzoate is sourced from PubChem (CID 140764354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).