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

C30H48N4O7 — CID 118307156

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

ethyl 6-[(1S)-2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-7-[4-[(5R)-5-hydroxyhexoxy]-4-methylpiperidin-1-yl]-5-methylpyrazolo[1,5-a]pyrimidine-2-carboxylate (PubChem CID 118307156) has the molecular formula C30H48N4O7 and a molecular weight of 576.74 g/mol. Its IUPAC name is ethyl 6-[(1S)-2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-7-[4-[(5R)-5-hydroxyhexoxy]-4-methylpiperidin-1-yl]-5-methylpyrazolo[1,5-a]pyrimidine-2-carboxylate.

Molecular Properties

• Compound Name: ethyl 6-[(1S)-2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-7-[4-[(5R)-5-hydroxyhexoxy]-4-methylpiperidin-1-yl]-5-methylpyrazolo[1,5-a]pyrimidine-2-carboxylate
• PubChem CID: 118307156
• Molecular Formula: C30H48N4O7
• Molecular Weight: 576.74 g/mol
• Exact Mass: 576.35
• IUPAC Name: ethyl 6-[(1S)-2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-7-[4-[(5R)-5-hydroxyhexoxy]-4-methylpiperidin-1-yl]-5-methylpyrazolo[1,5-a]pyrimidine-2-carboxylate
• SMILES: CCOC(=O)c1cc2nc(C)c([C@H](OC(C)(C)C)C(=O)OCC)c(N3CCC(C)(OCCCC[C@@H](C)O)CC3)n2n1
• InChI: InChI=1S/C30H48N4O7/c1-9-38-27(36)22-19-23-31-21(4)24(25(28(37)39-10-2)41-29(5,6)7)26(34(23)32-22)33-16-14-30(8,15-17-33)40-18-12-11-13-20(3)35/h19-20,25,35H,9-18H2,1-8H3/t20-,25+/m1/s1
• InChIKey: DWXNREVSJKRLCM-NLFFAJNJSA-N
• XLogP: 4.56
• TPSA: 124.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.74
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	1
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 6-[(1S)-2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-7-[4-[(5R)-5-hydroxyhexoxy]-4-methylpiperidin-1-yl]-5-methylpyrazolo[1,5-a]pyrimidine-2-carboxylate?

The IUPAC name of ethyl 6-[(1S)-2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-7-[4-[(5R)-5-hydroxyhexoxy]-4-methylpiperidin-1-yl]-5-methylpyrazolo[1,5-a]pyrimidine-2-carboxylate (CID 118307156) is ethyl 6-[(1S)-2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-7-[4-[(5R)-5-hydroxyhexoxy]-4-methylpiperidin-1-yl]-5-methylpyrazolo[1,5-a]pyrimidine-2-carboxylate.

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

The canonical SMILES for ethyl 6-[(1S)-2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-7-[4-[(5R)-5-hydroxyhexoxy]-4-methylpiperidin-1-yl]-5-methylpyrazolo[1,5-a]pyrimidine-2-carboxylate is CCOC(=O)c1cc2nc(C)c([C@H](OC(C)(C)C)C(=O)OCC)c(N3CCC(C)(OCCCC[C@@H](C)O)CC3)n2n1.

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

The InChIKey is DWXNREVSJKRLCM-NLFFAJNJSA-N. The full InChI is InChI=1S/C30H48N4O7/c1-9-38-27(36)22-19-23-31-21(4)24(25(28(37)39-10-2)41-29(5,6)7)26(34(23)32-22)33-16-14-30(8,15-17-33)40-18-12-11-13-20(3)35/h19-20,25,35H,9-18H2,1-8H3/t20-,25+/m1/s1.

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

ethyl 6-[(1S)-2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-7-[4-[(5R)-5-hydroxyhexoxy]-4-methylpiperidin-1-yl]-5-methylpyrazolo[1,5-a]pyrimidine-2-carboxylate has a molecular weight of 576.74 g/mol, XLogP of 4.56, 13 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-[(1S)-2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-7-[4-[(5R)-5-hydroxyhexoxy]-4-methylpiperidin-1-yl]-5-methylpyrazolo[1,5-a]pyrimidine-2-carboxylate is sourced from PubChem (CID 118307156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).