ditert-butyl (6R)-3-[4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-ethoxycarbonylpent-4-enoyl]-6-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-1,5-dicarboxylate

C42H57N3O8Si — CID 155727966

About ditert-butyl (6R)-3-[4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-ethoxycarbonylpent-4-enoyl]-6-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-1,5-dicarboxylate

ditert-butyl (6R)-3-[4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-ethoxycarbonylpent-4-enoyl]-6-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-1,5-dicarboxylate (PubChem CID 155727966) has the molecular formula C42H57N3O8Si and a molecular weight of 760.02 g/mol. Its IUPAC name is ditert-butyl (6R)-3-[4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-ethoxycarbonylpent-4-enoyl]-6-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-1,5-dicarboxylate.

Molecular Properties

• Compound Name: ditert-butyl (6R)-3-[4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-ethoxycarbonylpent-4-enoyl]-6-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-1,5-dicarboxylate
• PubChem CID: 155727966
• Molecular Formula: C42H57N3O8Si
• Molecular Weight: 760.02 g/mol
• Exact Mass: 759.39
• IUPAC Name: ditert-butyl (6R)-3-[4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-ethoxycarbonylpent-4-enoyl]-6-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-1,5-dicarboxylate
• SMILES: C=C(CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)CC(C(=O)OCC)C(=O)c1nn(C(=O)OC(C)(C)C)c2c1CN(C(=O)OC(C)(C)C)[C@H](C)C2
• InChI: InChI=1S/C42H57N3O8Si/c1-13-50-37(47)32(24-28(2)27-51-54(42(10,11)12,30-20-16-14-17-21-30)31-22-18-15-19-23-31)36(46)35-33-26-44(38(48)52-40(4,5)6)29(3)25-34(33)45(43-35)39(49)53-41(7,8)9/h14-23,29,32H,2,13,24-27H2,1,3-12H3/t29-,32?/m1/s1
• InChIKey: XILYTPYOASQFAH-UYEDPJPISA-N
• XLogP: 7.23
• TPSA: 126.26 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	760.02
LogP ≤ 5	7.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ditert-butyl (6R)-3-[4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-ethoxycarbonylpent-4-enoyl]-6-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-1,5-dicarboxylate?

The IUPAC name of ditert-butyl (6R)-3-[4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-ethoxycarbonylpent-4-enoyl]-6-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-1,5-dicarboxylate (CID 155727966) is ditert-butyl (6R)-3-[4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-ethoxycarbonylpent-4-enoyl]-6-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-1,5-dicarboxylate.

What is the SMILES notation for ditert-butyl (6R)-3-[4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-ethoxycarbonylpent-4-enoyl]-6-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-1,5-dicarboxylate?

The canonical SMILES for ditert-butyl (6R)-3-[4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-ethoxycarbonylpent-4-enoyl]-6-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-1,5-dicarboxylate is C=C(CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)CC(C(=O)OCC)C(=O)c1nn(C(=O)OC(C)(C)C)c2c1CN(C(=O)OC(C)(C)C)[C@H](C)C2.

What is the InChIKey of ditert-butyl (6R)-3-[4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-ethoxycarbonylpent-4-enoyl]-6-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-1,5-dicarboxylate?

The InChIKey is XILYTPYOASQFAH-UYEDPJPISA-N. The full InChI is InChI=1S/C42H57N3O8Si/c1-13-50-37(47)32(24-28(2)27-51-54(42(10,11)12,30-20-16-14-17-21-30)31-22-18-15-19-23-31)36(46)35-33-26-44(38(48)52-40(4,5)6)29(3)25-34(33)45(43-35)39(49)53-41(7,8)9/h14-23,29,32H,2,13,24-27H2,1,3-12H3/t29-,32?/m1/s1.

What are the key properties of ditert-butyl (6R)-3-[4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-ethoxycarbonylpent-4-enoyl]-6-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-1,5-dicarboxylate?

ditert-butyl (6R)-3-[4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-ethoxycarbonylpent-4-enoyl]-6-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-1,5-dicarboxylate has a molecular weight of 760.02 g/mol, XLogP of 7.23, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ditert-butyl (6R)-3-[4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-ethoxycarbonylpent-4-enoyl]-6-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-1,5-dicarboxylate is sourced from PubChem (CID 155727966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).