bis[3-carbamoyl-7-[[6-[2-(oxan-2-yl)pyrazol-3-yl]-3-pyridinyl]oxy]heptan-2-yl] carbonate

C43H58N8O9 — CID 146658429

About bis[3-carbamoyl-7-[[6-[2-(oxan-2-yl)pyrazol-3-yl]-3-pyridinyl]oxy]heptan-2-yl] carbonate

bis[3-carbamoyl-7-[[6-[2-(oxan-2-yl)pyrazol-3-yl]-3-pyridinyl]oxy]heptan-2-yl] carbonate (PubChem CID 146658429) has the molecular formula C43H58N8O9 and a molecular weight of 830.98 g/mol. Its IUPAC name is bis[3-carbamoyl-7-[[6-[2-(oxan-2-yl)pyrazol-3-yl]-3-pyridinyl]oxy]heptan-2-yl] carbonate.

Molecular Properties

• Compound Name: bis[3-carbamoyl-7-[[6-[2-(oxan-2-yl)pyrazol-3-yl]-3-pyridinyl]oxy]heptan-2-yl] carbonate
• PubChem CID: 146658429
• Molecular Formula: C43H58N8O9
• Molecular Weight: 830.98 g/mol
• Exact Mass: 830.43
• IUPAC Name: bis[3-carbamoyl-7-[[6-[2-(oxan-2-yl)pyrazol-3-yl]-3-pyridinyl]oxy]heptan-2-yl] carbonate
• SMILES: CC(OC(=O)OC(C)C(CCCCOc1ccc(-c2ccnn2C2CCCCO2)nc1)C(N)=O)C(CCCCOc1ccc(-c2ccnn2C2CCCCO2)nc1)C(N)=O
• InChI: InChI=1S/C43H58N8O9/c1-29(33(41(44)52)11-3-7-23-55-31-15-17-35(46-27-31)37-19-21-48-50(37)39-13-5-9-25-57-39)59-43(54)60-30(2)34(42(45)53)12-4-8-24-56-32-16-18-36(47-28-32)38-20-22-49-51(38)40-14-6-10-26-58-40/h15-22,27-30,33-34,39-40H,3-14,23-26H2,1-2H3,(H2,44,52)(H2,45,53)
• InChIKey: LRUKBMMVNPSQNQ-UHFFFAOYSA-N
• XLogP: 6.53
• TPSA: 220.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 22
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	830.98
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis[3-carbamoyl-7-[[6-[2-(oxan-2-yl)pyrazol-3-yl]-3-pyridinyl]oxy]heptan-2-yl] carbonate?

The IUPAC name of bis[3-carbamoyl-7-[[6-[2-(oxan-2-yl)pyrazol-3-yl]-3-pyridinyl]oxy]heptan-2-yl] carbonate (CID 146658429) is bis[3-carbamoyl-7-[[6-[2-(oxan-2-yl)pyrazol-3-yl]-3-pyridinyl]oxy]heptan-2-yl] carbonate.

What is the SMILES notation for bis[3-carbamoyl-7-[[6-[2-(oxan-2-yl)pyrazol-3-yl]-3-pyridinyl]oxy]heptan-2-yl] carbonate?

The canonical SMILES for bis[3-carbamoyl-7-[[6-[2-(oxan-2-yl)pyrazol-3-yl]-3-pyridinyl]oxy]heptan-2-yl] carbonate is CC(OC(=O)OC(C)C(CCCCOc1ccc(-c2ccnn2C2CCCCO2)nc1)C(N)=O)C(CCCCOc1ccc(-c2ccnn2C2CCCCO2)nc1)C(N)=O.

What is the InChIKey of bis[3-carbamoyl-7-[[6-[2-(oxan-2-yl)pyrazol-3-yl]-3-pyridinyl]oxy]heptan-2-yl] carbonate?

The InChIKey is LRUKBMMVNPSQNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H58N8O9/c1-29(33(41(44)52)11-3-7-23-55-31-15-17-35(46-27-31)37-19-21-48-50(37)39-13-5-9-25-57-39)59-43(54)60-30(2)34(42(45)53)12-4-8-24-56-32-16-18-36(47-28-32)38-20-22-49-51(38)40-14-6-10-26-58-40/h15-22,27-30,33-34,39-40H,3-14,23-26H2,1-2H3,(H2,44,52)(H2,45,53).

What are the key properties of bis[3-carbamoyl-7-[[6-[2-(oxan-2-yl)pyrazol-3-yl]-3-pyridinyl]oxy]heptan-2-yl] carbonate?

bis[3-carbamoyl-7-[[6-[2-(oxan-2-yl)pyrazol-3-yl]-3-pyridinyl]oxy]heptan-2-yl] carbonate has a molecular weight of 830.98 g/mol, XLogP of 6.53, 22 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for bis[3-carbamoyl-7-[[6-[2-(oxan-2-yl)pyrazol-3-yl]-3-pyridinyl]oxy]heptan-2-yl] carbonate is sourced from PubChem (CID 146658429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).