5-[2-(2-ethenyl-4,5-dihydroxyphenyl)ethylamino]-N-[[4-[6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methyl]pentanamide

C44H53N7O6 — CID 166555256

About 5-[2-(2-ethenyl-4,5-dihydroxyphenyl)ethylamino]-N-[[4-[6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methyl]pentanamide

5-[2-(2-ethenyl-4,5-dihydroxyphenyl)ethylamino]-N-[[4-[6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methyl]pentanamide (PubChem CID 166555256) has the molecular formula C44H53N7O6 and a molecular weight of 775.95 g/mol. Its IUPAC name is 5-[2-(2-ethenyl-4,5-dihydroxyphenyl)ethylamino]-N-[[4-[6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methyl]pentanamide.

Molecular Properties

• Compound Name: 5-[2-(2-ethenyl-4,5-dihydroxyphenyl)ethylamino]-N-[[4-[6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methyl]pentanamide
• PubChem CID: 166555256
• Molecular Formula: C44H53N7O6
• Molecular Weight: 775.95 g/mol
• Exact Mass: 775.41
• IUPAC Name: 5-[2-(2-ethenyl-4,5-dihydroxyphenyl)ethylamino]-N-[[4-[6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methyl]pentanamide
• SMILES: C=Cc1cc(O)c(O)cc1CCNCCCCC(=O)NCc1ccc(-c2c3ncn(CC4(O)CCN(C(=O)C[C@@H](C)c5ccccc5)CC4)c(=O)c3nn2C)cc1
• InChI: InChI=1S/C44H53N7O6/c1-4-32-25-36(52)37(53)26-35(32)17-21-45-20-9-8-12-38(54)46-27-31-13-15-34(16-14-31)42-40-41(48-49(42)3)43(56)51(29-47-40)28-44(57)18-22-50(23-19-44)39(55)24-30(2)33-10-6-5-7-11-33/h4-7,10-11,13-16,25-26,29-30,45,52-53,57H,1,8-9,12,17-24,27-28H2,2-3H3,(H,46,54)/t30-/m1/s1
• InChIKey: XUHKFZDLERXLLQ-SSEXGKCCSA-N
• XLogP: 5.02
• TPSA: 174.84 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	775.95
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[2-(2-ethenyl-4,5-dihydroxyphenyl)ethylamino]-N-[[4-[6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methyl]pentanamide?

The IUPAC name of 5-[2-(2-ethenyl-4,5-dihydroxyphenyl)ethylamino]-N-[[4-[6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methyl]pentanamide (CID 166555256) is 5-[2-(2-ethenyl-4,5-dihydroxyphenyl)ethylamino]-N-[[4-[6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methyl]pentanamide.

What is the SMILES notation for 5-[2-(2-ethenyl-4,5-dihydroxyphenyl)ethylamino]-N-[[4-[6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methyl]pentanamide?

The canonical SMILES for 5-[2-(2-ethenyl-4,5-dihydroxyphenyl)ethylamino]-N-[[4-[6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methyl]pentanamide is C=Cc1cc(O)c(O)cc1CCNCCCCC(=O)NCc1ccc(-c2c3ncn(CC4(O)CCN(C(=O)C[C@@H](C)c5ccccc5)CC4)c(=O)c3nn2C)cc1.

What is the InChIKey of 5-[2-(2-ethenyl-4,5-dihydroxyphenyl)ethylamino]-N-[[4-[6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methyl]pentanamide?

The InChIKey is XUHKFZDLERXLLQ-SSEXGKCCSA-N. The full InChI is InChI=1S/C44H53N7O6/c1-4-32-25-36(52)37(53)26-35(32)17-21-45-20-9-8-12-38(54)46-27-31-13-15-34(16-14-31)42-40-41(48-49(42)3)43(56)51(29-47-40)28-44(57)18-22-50(23-19-44)39(55)24-30(2)33-10-6-5-7-11-33/h4-7,10-11,13-16,25-26,29-30,45,52-53,57H,1,8-9,12,17-24,27-28H2,2-3H3,(H,46,54)/t30-/m1/s1.

What are the key properties of 5-[2-(2-ethenyl-4,5-dihydroxyphenyl)ethylamino]-N-[[4-[6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methyl]pentanamide?

5-[2-(2-ethenyl-4,5-dihydroxyphenyl)ethylamino]-N-[[4-[6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methyl]pentanamide has a molecular weight of 775.95 g/mol, XLogP of 5.02, 17 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-(2-ethenyl-4,5-dihydroxyphenyl)ethylamino]-N-[[4-[6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methyl]pentanamide is sourced from PubChem (CID 166555256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).