1-[4-(diethylamino)but-2-ynyl]spiro[pyrrolidine-3,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene]-2,5-dione

C26H28N2O2 — CID 10476118

IUPAC1-[4-(diethylamino)but-2-ynyl]spiro[pyrrolidine-3,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene]-2,5-dione
SMILESCCN(CC)CC#CCN1C(=O)CC2(C1=O)c1ccccc1CCc1ccccc12
InChIInChI=1S/C26H28N2O2/c1-3-27(4-2)17-9-10-18-28-24(29)19-26(25(28)30)22-13-7-5-11-20(22)15-16-21-12-6-8-14-23(21)26/h5-8,11-14H,3-4,15-19H2,1-2H3
InChIKeyXGDYJGHYOOFXOA-UHFFFAOYSA-N
MW400.52 g/mol
LogP3.18
Rot. Bonds4

About 1-[4-(diethylamino)but-2-ynyl]spiro[pyrrolidine-3,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene]-2,5-dione

1-[4-(diethylamino)but-2-ynyl]spiro[pyrrolidine-3,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene]-2,5-dione (PubChem CID 10476118) has the molecular formula C26H28N2O2 and a molecular weight of 400.52 g/mol. Its IUPAC name is 1-[4-(diethylamino)but-2-ynyl]spiro[pyrrolidine-3,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene]-2,5-dione.

Molecular Properties

Compound Name1-[4-(diethylamino)but-2-ynyl]spiro[pyrrolidine-3,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene]-2,5-dione
PubChem CID10476118
Molecular FormulaC26H28N2O2
Molecular Weight400.52 g/mol
Exact Mass400.22
IUPAC Name1-[4-(diethylamino)but-2-ynyl]spiro[pyrrolidine-3,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene]-2,5-dione
SMILESCCN(CC)CC#CCN1C(=O)CC2(C1=O)c1ccccc1CCc1ccccc12
InChIInChI=1S/C26H28N2O2/c1-3-27(4-2)17-9-10-18-28-24(29)19-26(25(28)30)22-13-7-5-11-20(22)15-16-21-12-6-8-14-23(21)26/h5-8,11-14H,3-4,15-19H2,1-2H3
InChIKeyXGDYJGHYOOFXOA-UHFFFAOYSA-N
XLogP3.18
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 1-[4-(diethylamino)but-2-ynyl]spiro[pyrrolidine-3,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene]-2,5-dione?
The IUPAC name of 1-[4-(diethylamino)but-2-ynyl]spiro[pyrrolidine-3,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene]-2,5-dione (CID 10476118) is 1-[4-(diethylamino)but-2-ynyl]spiro[pyrrolidine-3,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene]-2,5-dione.
What is the SMILES notation for 1-[4-(diethylamino)but-2-ynyl]spiro[pyrrolidine-3,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene]-2,5-dione?
The canonical SMILES for 1-[4-(diethylamino)but-2-ynyl]spiro[pyrrolidine-3,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene]-2,5-dione is CCN(CC)CC#CCN1C(=O)CC2(C1=O)c1ccccc1CCc1ccccc12.
What is the InChIKey of 1-[4-(diethylamino)but-2-ynyl]spiro[pyrrolidine-3,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene]-2,5-dione?
The InChIKey is XGDYJGHYOOFXOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O2/c1-3-27(4-2)17-9-10-18-28-24(29)19-26(25(28)30)22-13-7-5-11-20(22)15-16-21-12-6-8-14-23(21)26/h5-8,11-14H,3-4,15-19H2,1-2H3.
What are the key properties of 1-[4-(diethylamino)but-2-ynyl]spiro[pyrrolidine-3,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene]-2,5-dione?
1-[4-(diethylamino)but-2-ynyl]spiro[pyrrolidine-3,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene]-2,5-dione has a molecular weight of 400.52 g/mol, XLogP of 3.18, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(diethylamino)but-2-ynyl]spiro[pyrrolidine-3,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene]-2,5-dione is sourced from PubChem (CID 10476118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).