N-(2,5-dioxocyclopentyl)-3-[2-[2-[2-[2-[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanamide

C25H33N5O8 — CID 176817123

About N-(2,5-dioxocyclopentyl)-3-[2-[2-[2-[2-[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanamide

N-(2,5-dioxocyclopentyl)-3-[2-[2-[2-[2-[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanamide (PubChem CID 176817123) has the molecular formula C25H33N5O8 and a molecular weight of 531.57 g/mol. Its IUPAC name is N-(2,5-dioxocyclopentyl)-3-[2-[2-[2-[2-[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanamide.

Molecular Properties

• Compound Name: N-(2,5-dioxocyclopentyl)-3-[2-[2-[2-[2-[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanamide
• PubChem CID: 176817123
• Molecular Formula: C25H33N5O8
• Molecular Weight: 531.57 g/mol
• Exact Mass: 531.23
• IUPAC Name: N-(2,5-dioxocyclopentyl)-3-[2-[2-[2-[2-[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanamide
• SMILES: Cc1nnc(-c2ccc(OCCOCCOCCOCCOCCC(=O)NC3C(=O)CCC3=O)cc2)nn1
• InChI: InChI=1S/C25H33N5O8/c1-18-27-29-25(30-28-18)19-2-4-20(5-3-19)38-17-16-37-15-14-36-13-12-35-11-10-34-9-8-23(33)26-24-21(31)6-7-22(24)32/h2-5,24H,6-17H2,1H3,(H,26,33)
• InChIKey: VPDRYIZHMSGNEA-UHFFFAOYSA-N
• XLogP: 0.49
• TPSA: 160.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.57
LogP ≤ 5	0.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(2,5-dioxocyclopentyl)-3-[2-[2-[2-[2-[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanamide?

The IUPAC name of N-(2,5-dioxocyclopentyl)-3-[2-[2-[2-[2-[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanamide (CID 176817123) is N-(2,5-dioxocyclopentyl)-3-[2-[2-[2-[2-[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanamide.

What is the SMILES notation for N-(2,5-dioxocyclopentyl)-3-[2-[2-[2-[2-[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanamide?

The canonical SMILES for N-(2,5-dioxocyclopentyl)-3-[2-[2-[2-[2-[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanamide is Cc1nnc(-c2ccc(OCCOCCOCCOCCOCCC(=O)NC3C(=O)CCC3=O)cc2)nn1.

What is the InChIKey of N-(2,5-dioxocyclopentyl)-3-[2-[2-[2-[2-[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanamide?

The InChIKey is VPDRYIZHMSGNEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N5O8/c1-18-27-29-25(30-28-18)19-2-4-20(5-3-19)38-17-16-37-15-14-36-13-12-35-11-10-34-9-8-23(33)26-24-21(31)6-7-22(24)32/h2-5,24H,6-17H2,1H3,(H,26,33).

What are the key properties of N-(2,5-dioxocyclopentyl)-3-[2-[2-[2-[2-[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanamide?

N-(2,5-dioxocyclopentyl)-3-[2-[2-[2-[2-[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanamide has a molecular weight of 531.57 g/mol, XLogP of 0.49, 18 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,5-dioxocyclopentyl)-3-[2-[2-[2-[2-[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanamide is sourced from PubChem (CID 176817123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).