1-(2-methylprop-2-enyl)-4-[3-[2-[3-[1-(2-methylprop-2-enyl)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propoxy]ethoxy]propyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C34H44N2O6 — CID 67741319

IUPAC1-(2-methylprop-2-enyl)-4-[3-[2-[3-[1-(2-methylprop-2-enyl)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propoxy]ethoxy]propyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESC=C(C)CC12C=CC(C1)C1C(=O)N(CCCOCCOCCCN3C(=O)C4C5C=CC(CC(=C)C)(C5)C4C3=O)C(=O)C12
InChIInChI=1S/C34H44N2O6/c1-21(2)17-33-9-7-23(19-33)25-27(33)31(39)35(29(25)37)11-5-13-41-15-16-42-14-6-12-36-30(38)26-24-8-10-34(20-24,18-22(3)4)28(26)32(36)40/h7-10,23-28H,1,3,5-6,11-20H2,2,4H3
InChIKeyALKFMTUUFURMEK-UHFFFAOYSA-N
MW576.73 g/mol
LogP4.09
Rot. Bonds15

About 1-(2-methylprop-2-enyl)-4-[3-[2-[3-[1-(2-methylprop-2-enyl)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propoxy]ethoxy]propyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

1-(2-methylprop-2-enyl)-4-[3-[2-[3-[1-(2-methylprop-2-enyl)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propoxy]ethoxy]propyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 67741319) has the molecular formula C34H44N2O6 and a molecular weight of 576.73 g/mol. Its IUPAC name is 1-(2-methylprop-2-enyl)-4-[3-[2-[3-[1-(2-methylprop-2-enyl)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propoxy]ethoxy]propyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name1-(2-methylprop-2-enyl)-4-[3-[2-[3-[1-(2-methylprop-2-enyl)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propoxy]ethoxy]propyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID67741319
Molecular FormulaC34H44N2O6
Molecular Weight576.73 g/mol
Exact Mass576.32
IUPAC Name1-(2-methylprop-2-enyl)-4-[3-[2-[3-[1-(2-methylprop-2-enyl)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propoxy]ethoxy]propyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESC=C(C)CC12C=CC(C1)C1C(=O)N(CCCOCCOCCCN3C(=O)C4C5C=CC(CC(=C)C)(C5)C4C3=O)C(=O)C12
InChIInChI=1S/C34H44N2O6/c1-21(2)17-33-9-7-23(19-33)25-27(33)31(39)35(29(25)37)11-5-13-41-15-16-42-14-6-12-36-30(38)26-24-8-10-34(20-24,18-22(3)4)28(26)32(36)40/h7-10,23-28H,1,3,5-6,11-20H2,2,4H3
InChIKeyALKFMTUUFURMEK-UHFFFAOYSA-N
XLogP4.09
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.73
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methylprop-2-enyl)-4-[3-[2-[3-[1-(2-methylprop-2-enyl)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propoxy]ethoxy]propyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of 1-(2-methylprop-2-enyl)-4-[3-[2-[3-[1-(2-methylprop-2-enyl)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propoxy]ethoxy]propyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 67741319) is 1-(2-methylprop-2-enyl)-4-[3-[2-[3-[1-(2-methylprop-2-enyl)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propoxy]ethoxy]propyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for 1-(2-methylprop-2-enyl)-4-[3-[2-[3-[1-(2-methylprop-2-enyl)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propoxy]ethoxy]propyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for 1-(2-methylprop-2-enyl)-4-[3-[2-[3-[1-(2-methylprop-2-enyl)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propoxy]ethoxy]propyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is C=C(C)CC12C=CC(C1)C1C(=O)N(CCCOCCOCCCN3C(=O)C4C5C=CC(CC(=C)C)(C5)C4C3=O)C(=O)C12.
What is the InChIKey of 1-(2-methylprop-2-enyl)-4-[3-[2-[3-[1-(2-methylprop-2-enyl)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propoxy]ethoxy]propyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is ALKFMTUUFURMEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H44N2O6/c1-21(2)17-33-9-7-23(19-33)25-27(33)31(39)35(29(25)37)11-5-13-41-15-16-42-14-6-12-36-30(38)26-24-8-10-34(20-24,18-22(3)4)28(26)32(36)40/h7-10,23-28H,1,3,5-6,11-20H2,2,4H3.
What are the key properties of 1-(2-methylprop-2-enyl)-4-[3-[2-[3-[1-(2-methylprop-2-enyl)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propoxy]ethoxy]propyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
1-(2-methylprop-2-enyl)-4-[3-[2-[3-[1-(2-methylprop-2-enyl)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propoxy]ethoxy]propyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 576.73 g/mol, XLogP of 4.09, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylprop-2-enyl)-4-[3-[2-[3-[1-(2-methylprop-2-enyl)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propoxy]ethoxy]propyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 67741319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).