ethyl 7-[4-[(5R)-5-butoxyhexoxy]-4-methylpiperidin-1-yl]-6-[(1S)-2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-methylpyrazolo[1,5-a]pyrimidine-2-carboxylate

C34H56N4O7 — CID 118321394

About ethyl 7-[4-[(5R)-5-butoxyhexoxy]-4-methylpiperidin-1-yl]-6-[(1S)-2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-methylpyrazolo[1,5-a]pyrimidine-2-carboxylate

ethyl 7-[4-[(5R)-5-butoxyhexoxy]-4-methylpiperidin-1-yl]-6-[(1S)-2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-methylpyrazolo[1,5-a]pyrimidine-2-carboxylate (PubChem CID 118321394) has the molecular formula C34H56N4O7 and a molecular weight of 632.84 g/mol. Its IUPAC name is ethyl 7-[4-[(5R)-5-butoxyhexoxy]-4-methylpiperidin-1-yl]-6-[(1S)-2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-methylpyrazolo[1,5-a]pyrimidine-2-carboxylate.

Molecular Properties

• Compound Name: ethyl 7-[4-[(5R)-5-butoxyhexoxy]-4-methylpiperidin-1-yl]-6-[(1S)-2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-methylpyrazolo[1,5-a]pyrimidine-2-carboxylate
• PubChem CID: 118321394
• Molecular Formula: C34H56N4O7
• Molecular Weight: 632.84 g/mol
• Exact Mass: 632.41
• IUPAC Name: ethyl 7-[4-[(5R)-5-butoxyhexoxy]-4-methylpiperidin-1-yl]-6-[(1S)-2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-methylpyrazolo[1,5-a]pyrimidine-2-carboxylate
• SMILES: CCCCO[C@H](C)CCCCOC1(C)CCN(c2c([C@H](OC(C)(C)C)C(=O)OCC)c(C)nc3cc(C(=O)OCC)nn23)CC1
• InChI: InChI=1S/C34H56N4O7/c1-10-13-21-43-24(4)16-14-15-22-44-34(9)17-19-37(20-18-34)30-28(29(32(40)42-12-3)45-33(6,7)8)25(5)35-27-23-26(36-38(27)30)31(39)41-11-2/h23-24,29H,10-22H2,1-9H3/t24-,29+/m1/s1
• InChIKey: MEXZIASCLZFJHM-GIGWZHCTSA-N
• XLogP: 6.38
• TPSA: 113.72 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	632.84
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 7-[4-[(5R)-5-butoxyhexoxy]-4-methylpiperidin-1-yl]-6-[(1S)-2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-methylpyrazolo[1,5-a]pyrimidine-2-carboxylate?

The IUPAC name of ethyl 7-[4-[(5R)-5-butoxyhexoxy]-4-methylpiperidin-1-yl]-6-[(1S)-2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-methylpyrazolo[1,5-a]pyrimidine-2-carboxylate (CID 118321394) is ethyl 7-[4-[(5R)-5-butoxyhexoxy]-4-methylpiperidin-1-yl]-6-[(1S)-2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-methylpyrazolo[1,5-a]pyrimidine-2-carboxylate.

What is the SMILES notation for ethyl 7-[4-[(5R)-5-butoxyhexoxy]-4-methylpiperidin-1-yl]-6-[(1S)-2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-methylpyrazolo[1,5-a]pyrimidine-2-carboxylate?

The canonical SMILES for ethyl 7-[4-[(5R)-5-butoxyhexoxy]-4-methylpiperidin-1-yl]-6-[(1S)-2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-methylpyrazolo[1,5-a]pyrimidine-2-carboxylate is CCCCO[C@H](C)CCCCOC1(C)CCN(c2c([C@H](OC(C)(C)C)C(=O)OCC)c(C)nc3cc(C(=O)OCC)nn23)CC1.

What is the InChIKey of ethyl 7-[4-[(5R)-5-butoxyhexoxy]-4-methylpiperidin-1-yl]-6-[(1S)-2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-methylpyrazolo[1,5-a]pyrimidine-2-carboxylate?

The InChIKey is MEXZIASCLZFJHM-GIGWZHCTSA-N. The full InChI is InChI=1S/C34H56N4O7/c1-10-13-21-43-24(4)16-14-15-22-44-34(9)17-19-37(20-18-34)30-28(29(32(40)42-12-3)45-33(6,7)8)25(5)35-27-23-26(36-38(27)30)31(39)41-11-2/h23-24,29H,10-22H2,1-9H3/t24-,29+/m1/s1.

What are the key properties of ethyl 7-[4-[(5R)-5-butoxyhexoxy]-4-methylpiperidin-1-yl]-6-[(1S)-2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-methylpyrazolo[1,5-a]pyrimidine-2-carboxylate?

ethyl 7-[4-[(5R)-5-butoxyhexoxy]-4-methylpiperidin-1-yl]-6-[(1S)-2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-methylpyrazolo[1,5-a]pyrimidine-2-carboxylate has a molecular weight of 632.84 g/mol, XLogP of 6.38, 17 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 7-[4-[(5R)-5-butoxyhexoxy]-4-methylpiperidin-1-yl]-6-[(1S)-2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-methylpyrazolo[1,5-a]pyrimidine-2-carboxylate is sourced from PubChem (CID 118321394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).