1-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-7-[2-[2-(ethylideneamino)ethoxy]ethoxy]heptane-1,5-dione

C28H32N2O4 — CID 158846300

IUPAC1-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-7-[2-[2-(ethylideneamino)ethoxy]ethoxy]heptane-1,5-dione
SMILESC/C=N/CCOCCOCCC(=O)CCCC(=O)N1Cc2ccccc2C#Cc2ccccc21
InChIInChI=1S/C28H32N2O4/c1-2-29-17-19-34-21-20-33-18-16-26(31)11-7-13-28(32)30-22-25-10-4-3-8-23(25)14-15-24-9-5-6-12-27(24)30/h2-6,8-10,12H,7,11,13,16-22H2,1H3/b29-2+
InChIKeyIYWMTDWRAARTGV-APYCDXNCSA-N
MW460.57 g/mol
LogP4.19
Rot. Bonds13

About 1-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-7-[2-[2-(ethylideneamino)ethoxy]ethoxy]heptane-1,5-dione

1-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-7-[2-[2-(ethylideneamino)ethoxy]ethoxy]heptane-1,5-dione (PubChem CID 158846300) has the molecular formula C28H32N2O4 and a molecular weight of 460.57 g/mol. Its IUPAC name is 1-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-7-[2-[2-(ethylideneamino)ethoxy]ethoxy]heptane-1,5-dione.

Molecular Properties

Compound Name1-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-7-[2-[2-(ethylideneamino)ethoxy]ethoxy]heptane-1,5-dione
PubChem CID158846300
Molecular FormulaC28H32N2O4
Molecular Weight460.57 g/mol
Exact Mass460.24
IUPAC Name1-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-7-[2-[2-(ethylideneamino)ethoxy]ethoxy]heptane-1,5-dione
SMILESC/C=N/CCOCCOCCC(=O)CCCC(=O)N1Cc2ccccc2C#Cc2ccccc21
InChIInChI=1S/C28H32N2O4/c1-2-29-17-19-34-21-20-33-18-16-26(31)11-7-13-28(32)30-22-25-10-4-3-8-23(25)14-15-24-9-5-6-12-27(24)30/h2-6,8-10,12H,7,11,13,16-22H2,1H3/b29-2+
InChIKeyIYWMTDWRAARTGV-APYCDXNCSA-N
XLogP4.19
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.57
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-7-[2-[2-(ethylideneamino)ethoxy]ethoxy]heptane-1,5-dione?
The IUPAC name of 1-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-7-[2-[2-(ethylideneamino)ethoxy]ethoxy]heptane-1,5-dione (CID 158846300) is 1-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-7-[2-[2-(ethylideneamino)ethoxy]ethoxy]heptane-1,5-dione.
What is the SMILES notation for 1-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-7-[2-[2-(ethylideneamino)ethoxy]ethoxy]heptane-1,5-dione?
The canonical SMILES for 1-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-7-[2-[2-(ethylideneamino)ethoxy]ethoxy]heptane-1,5-dione is C/C=N/CCOCCOCCC(=O)CCCC(=O)N1Cc2ccccc2C#Cc2ccccc21.
What is the InChIKey of 1-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-7-[2-[2-(ethylideneamino)ethoxy]ethoxy]heptane-1,5-dione?
The InChIKey is IYWMTDWRAARTGV-APYCDXNCSA-N. The full InChI is InChI=1S/C28H32N2O4/c1-2-29-17-19-34-21-20-33-18-16-26(31)11-7-13-28(32)30-22-25-10-4-3-8-23(25)14-15-24-9-5-6-12-27(24)30/h2-6,8-10,12H,7,11,13,16-22H2,1H3/b29-2+.
What are the key properties of 1-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-7-[2-[2-(ethylideneamino)ethoxy]ethoxy]heptane-1,5-dione?
1-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-7-[2-[2-(ethylideneamino)ethoxy]ethoxy]heptane-1,5-dione has a molecular weight of 460.57 g/mol, XLogP of 4.19, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-7-[2-[2-(ethylideneamino)ethoxy]ethoxy]heptane-1,5-dione is sourced from PubChem (CID 158846300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).