5-[5-[6-[(4,6-diphenyl-2-pyridinyl)oxy]-2-methylhexan-2-yl]-2,3-dihydrotetrazol-1-yl]-N-[3-(2-propoxyethoxy)propyl]pentanamide

C38H54N6O4 — CID 59078120

About 5-[5-[6-[(4,6-diphenyl-2-pyridinyl)oxy]-2-methylhexan-2-yl]-2,3-dihydrotetrazol-1-yl]-N-[3-(2-propoxyethoxy)propyl]pentanamide

5-[5-[6-[(4,6-diphenyl-2-pyridinyl)oxy]-2-methylhexan-2-yl]-2,3-dihydrotetrazol-1-yl]-N-[3-(2-propoxyethoxy)propyl]pentanamide (PubChem CID 59078120) has the molecular formula C38H54N6O4 and a molecular weight of 658.89 g/mol. Its IUPAC name is 5-[5-[6-[(4,6-diphenyl-2-pyridinyl)oxy]-2-methylhexan-2-yl]-2,3-dihydrotetrazol-1-yl]-N-[3-(2-propoxyethoxy)propyl]pentanamide.

Molecular Properties

• Compound Name: 5-[5-[6-[(4,6-diphenyl-2-pyridinyl)oxy]-2-methylhexan-2-yl]-2,3-dihydrotetrazol-1-yl]-N-[3-(2-propoxyethoxy)propyl]pentanamide
• PubChem CID: 59078120
• Molecular Formula: C38H54N6O4
• Molecular Weight: 658.89 g/mol
• Exact Mass: 658.42
• IUPAC Name: 5-[5-[6-[(4,6-diphenyl-2-pyridinyl)oxy]-2-methylhexan-2-yl]-2,3-dihydrotetrazol-1-yl]-N-[3-(2-propoxyethoxy)propyl]pentanamide
• SMILES: CCCOCCOCCCNC(=O)CCCCN1NNN=C1C(C)(C)CCCCOc1cc(-c2ccccc2)cc(-c2ccccc2)n1
• InChI: InChI=1S/C38H54N6O4/c1-4-24-46-27-28-47-25-15-22-39-35(45)20-11-13-23-44-37(41-42-43-44)38(2,3)21-12-14-26-48-36-30-33(31-16-7-5-8-17-31)29-34(40-36)32-18-9-6-10-19-32/h5-10,16-19,29-30,42-43H,4,11-15,20-28H2,1-3H3,(H,39,45)
• InChIKey: LBMBDEHRHBTPDF-UHFFFAOYSA-N
• XLogP: 6.75
• TPSA: 109.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 23
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.89
LogP ≤ 5	6.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[5-[6-[(4,6-diphenyl-2-pyridinyl)oxy]-2-methylhexan-2-yl]-2,3-dihydrotetrazol-1-yl]-N-[3-(2-propoxyethoxy)propyl]pentanamide?

The IUPAC name of 5-[5-[6-[(4,6-diphenyl-2-pyridinyl)oxy]-2-methylhexan-2-yl]-2,3-dihydrotetrazol-1-yl]-N-[3-(2-propoxyethoxy)propyl]pentanamide (CID 59078120) is 5-[5-[6-[(4,6-diphenyl-2-pyridinyl)oxy]-2-methylhexan-2-yl]-2,3-dihydrotetrazol-1-yl]-N-[3-(2-propoxyethoxy)propyl]pentanamide.

What is the SMILES notation for 5-[5-[6-[(4,6-diphenyl-2-pyridinyl)oxy]-2-methylhexan-2-yl]-2,3-dihydrotetrazol-1-yl]-N-[3-(2-propoxyethoxy)propyl]pentanamide?

The canonical SMILES for 5-[5-[6-[(4,6-diphenyl-2-pyridinyl)oxy]-2-methylhexan-2-yl]-2,3-dihydrotetrazol-1-yl]-N-[3-(2-propoxyethoxy)propyl]pentanamide is CCCOCCOCCCNC(=O)CCCCN1NNN=C1C(C)(C)CCCCOc1cc(-c2ccccc2)cc(-c2ccccc2)n1.

What is the InChIKey of 5-[5-[6-[(4,6-diphenyl-2-pyridinyl)oxy]-2-methylhexan-2-yl]-2,3-dihydrotetrazol-1-yl]-N-[3-(2-propoxyethoxy)propyl]pentanamide?

The InChIKey is LBMBDEHRHBTPDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H54N6O4/c1-4-24-46-27-28-47-25-15-22-39-35(45)20-11-13-23-44-37(41-42-43-44)38(2,3)21-12-14-26-48-36-30-33(31-16-7-5-8-17-31)29-34(40-36)32-18-9-6-10-19-32/h5-10,16-19,29-30,42-43H,4,11-15,20-28H2,1-3H3,(H,39,45).

What are the key properties of 5-[5-[6-[(4,6-diphenyl-2-pyridinyl)oxy]-2-methylhexan-2-yl]-2,3-dihydrotetrazol-1-yl]-N-[3-(2-propoxyethoxy)propyl]pentanamide?

5-[5-[6-[(4,6-diphenyl-2-pyridinyl)oxy]-2-methylhexan-2-yl]-2,3-dihydrotetrazol-1-yl]-N-[3-(2-propoxyethoxy)propyl]pentanamide has a molecular weight of 658.89 g/mol, XLogP of 6.75, 23 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-[6-[(4,6-diphenyl-2-pyridinyl)oxy]-2-methylhexan-2-yl]-2,3-dihydrotetrazol-1-yl]-N-[3-(2-propoxyethoxy)propyl]pentanamide is sourced from PubChem (CID 59078120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).