3-[2-[4-[[4-[(Z)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxyamino]but-1-enyl]-2-methyl-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one

C34H41N7O4 — CID 137159896

About 3-[2-[4-[[4-[(Z)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxyamino]but-1-enyl]-2-methyl-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one

3-[2-[4-[[4-[(Z)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxyamino]but-1-enyl]-2-methyl-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 137159896) has the molecular formula C34H41N7O4 and a molecular weight of 611.75 g/mol. Its IUPAC name is 3-[2-[4-[[4-[(Z)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxyamino]but-1-enyl]-2-methyl-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

• Compound Name: 3-[2-[4-[[4-[(Z)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxyamino]but-1-enyl]-2-methyl-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one
• PubChem CID: 137159896
• Molecular Formula: C34H41N7O4
• Molecular Weight: 611.75 g/mol
• Exact Mass: 611.32
• IUPAC Name: 3-[2-[4-[[4-[(Z)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxyamino]but-1-enyl]-2-methyl-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one
• SMILES: CCCc1c(Cc2ccc(-c3ccccc3-c3noc(=O)[nH]3)cc2)c(=O)n(/C=C(\NOC(C)(C)C)C(C)(C)C)c2nc(C)nn12
• InChI: InChI=1S/C34H41N7O4/c1-9-12-27-26(19-22-15-17-23(18-16-22)24-13-10-11-14-25(24)29-36-32(43)44-39-29)30(42)40(31-35-21(2)37-41(27)31)20-28(33(3,4)5)38-45-34(6,7)8/h10-11,13-18,20,38H,9,12,19H2,1-8H3,(H,36,39,43)/b28-20-
• InChIKey: JRFPEEBESURMPY-RRAHZORUSA-N
• XLogP: 5.92
• TPSA: 132.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.75
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[[4-[(Z)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxyamino]but-1-enyl]-2-methyl-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one?

The IUPAC name of 3-[2-[4-[[4-[(Z)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxyamino]but-1-enyl]-2-methyl-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one (CID 137159896) is 3-[2-[4-[[4-[(Z)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxyamino]but-1-enyl]-2-methyl-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one.

What is the SMILES notation for 3-[2-[4-[[4-[(Z)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxyamino]but-1-enyl]-2-methyl-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one?

The canonical SMILES for 3-[2-[4-[[4-[(Z)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxyamino]but-1-enyl]-2-methyl-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one is CCCc1c(Cc2ccc(-c3ccccc3-c3noc(=O)[nH]3)cc2)c(=O)n(/C=C(\NOC(C)(C)C)C(C)(C)C)c2nc(C)nn12.

What is the InChIKey of 3-[2-[4-[[4-[(Z)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxyamino]but-1-enyl]-2-methyl-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one?

The InChIKey is JRFPEEBESURMPY-RRAHZORUSA-N. The full InChI is InChI=1S/C34H41N7O4/c1-9-12-27-26(19-22-15-17-23(18-16-22)24-13-10-11-14-25(24)29-36-32(43)44-39-29)30(42)40(31-35-21(2)37-41(27)31)20-28(33(3,4)5)38-45-34(6,7)8/h10-11,13-18,20,38H,9,12,19H2,1-8H3,(H,36,39,43)/b28-20-.

What are the key properties of 3-[2-[4-[[4-[(Z)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxyamino]but-1-enyl]-2-methyl-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one?

3-[2-[4-[[4-[(Z)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxyamino]but-1-enyl]-2-methyl-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 611.75 g/mol, XLogP of 5.92, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[4-[[4-[(Z)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxyamino]but-1-enyl]-2-methyl-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 137159896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).