(2,5-dioxopyrrolidin-1-yl) 6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexanoate

C25H22N2O5 — CID 86580459

IUPAC(2,5-dioxopyrrolidin-1-yl) 6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexanoate
SMILESO=C(CCCCC(=O)N1Cc2ccccc2C#Cc2ccccc21)ON1C(=O)CCC1=O
InChIInChI=1S/C25H22N2O5/c28-22(11-5-6-12-25(31)32-27-23(29)15-16-24(27)30)26-17-20-9-2-1-7-18(20)13-14-19-8-3-4-10-21(19)26/h1-4,7-10H,5-6,11-12,15-17H2
InChIKeyCATTUKBAYDNTEG-UHFFFAOYSA-N
MW430.46 g/mol
LogP3.10
Rot. Bonds6

About (2,5-dioxopyrrolidin-1-yl) 6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexanoate

(2,5-dioxopyrrolidin-1-yl) 6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexanoate (PubChem CID 86580459) has the molecular formula C25H22N2O5 and a molecular weight of 430.46 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexanoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexanoate
PubChem CID86580459
Molecular FormulaC25H22N2O5
Molecular Weight430.46 g/mol
Exact Mass430.15
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexanoate
SMILESO=C(CCCCC(=O)N1Cc2ccccc2C#Cc2ccccc21)ON1C(=O)CCC1=O
InChIInChI=1S/C25H22N2O5/c28-22(11-5-6-12-25(31)32-27-23(29)15-16-24(27)30)26-17-20-9-2-1-7-18(20)13-14-19-8-3-4-10-21(19)26/h1-4,7-10H,5-6,11-12,15-17H2
InChIKeyCATTUKBAYDNTEG-UHFFFAOYSA-N
XLogP3.10
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.46
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexanoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexanoate (CID 86580459) is (2,5-dioxopyrrolidin-1-yl) 6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexanoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexanoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexanoate is O=C(CCCCC(=O)N1Cc2ccccc2C#Cc2ccccc21)ON1C(=O)CCC1=O.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexanoate?
The InChIKey is CATTUKBAYDNTEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O5/c28-22(11-5-6-12-25(31)32-27-23(29)15-16-24(27)30)26-17-20-9-2-1-7-18(20)13-14-19-8-3-4-10-21(19)26/h1-4,7-10H,5-6,11-12,15-17H2.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexanoate?
(2,5-dioxopyrrolidin-1-yl) 6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexanoate has a molecular weight of 430.46 g/mol, XLogP of 3.10, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexanoate is sourced from PubChem (CID 86580459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).