2-ethoxy-1-(8-prop-2-enylspiro[2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-7,3'-pyrrolidine]-1'-yl)ethanone

C20H24N4O2 — CID 131682410

IUPAC2-ethoxy-1-(8-prop-2-enylspiro[2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-7,3'-pyrrolidine]-1'-yl)ethanone
SMILESC=CCN1c2cccnc2-n2cccc2C12CCN(C(=O)COCC)C2
InChIInChI=1S/C20H24N4O2/c1-3-11-24-16-7-5-10-21-19(16)23-12-6-8-17(23)20(24)9-13-22(15-20)18(25)14-26-4-2/h3,5-8,10,12H,1,4,9,11,13-15H2,2H3
InChIKeyWXGLHPFDYKSEBZ-UHFFFAOYSA-N
MW352.44 g/mol
LogP2.34
Rot. Bonds5

About 2-ethoxy-1-(8-prop-2-enylspiro[2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-7,3'-pyrrolidine]-1'-yl)ethanone

2-ethoxy-1-(8-prop-2-enylspiro[2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-7,3'-pyrrolidine]-1'-yl)ethanone (PubChem CID 131682410) has the molecular formula C20H24N4O2 and a molecular weight of 352.44 g/mol. Its IUPAC name is 2-ethoxy-1-(8-prop-2-enylspiro[2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-7,3'-pyrrolidine]-1'-yl)ethanone.

Molecular Properties

Compound Name2-ethoxy-1-(8-prop-2-enylspiro[2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-7,3'-pyrrolidine]-1'-yl)ethanone
PubChem CID131682410
Molecular FormulaC20H24N4O2
Molecular Weight352.44 g/mol
Exact Mass352.19
IUPAC Name2-ethoxy-1-(8-prop-2-enylspiro[2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-7,3'-pyrrolidine]-1'-yl)ethanone
SMILESC=CCN1c2cccnc2-n2cccc2C12CCN(C(=O)COCC)C2
InChIInChI=1S/C20H24N4O2/c1-3-11-24-16-7-5-10-21-19(16)23-12-6-8-17(23)20(24)9-13-22(15-20)18(25)14-26-4-2/h3,5-8,10,12H,1,4,9,11,13-15H2,2H3
InChIKeyWXGLHPFDYKSEBZ-UHFFFAOYSA-N
XLogP2.34
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.44
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-1-(8-prop-2-enylspiro[2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-7,3'-pyrrolidine]-1'-yl)ethanone?
The IUPAC name of 2-ethoxy-1-(8-prop-2-enylspiro[2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-7,3'-pyrrolidine]-1'-yl)ethanone (CID 131682410) is 2-ethoxy-1-(8-prop-2-enylspiro[2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-7,3'-pyrrolidine]-1'-yl)ethanone.
What is the SMILES notation for 2-ethoxy-1-(8-prop-2-enylspiro[2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-7,3'-pyrrolidine]-1'-yl)ethanone?
The canonical SMILES for 2-ethoxy-1-(8-prop-2-enylspiro[2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-7,3'-pyrrolidine]-1'-yl)ethanone is C=CCN1c2cccnc2-n2cccc2C12CCN(C(=O)COCC)C2.
What is the InChIKey of 2-ethoxy-1-(8-prop-2-enylspiro[2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-7,3'-pyrrolidine]-1'-yl)ethanone?
The InChIKey is WXGLHPFDYKSEBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O2/c1-3-11-24-16-7-5-10-21-19(16)23-12-6-8-17(23)20(24)9-13-22(15-20)18(25)14-26-4-2/h3,5-8,10,12H,1,4,9,11,13-15H2,2H3.
What are the key properties of 2-ethoxy-1-(8-prop-2-enylspiro[2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-7,3'-pyrrolidine]-1'-yl)ethanone?
2-ethoxy-1-(8-prop-2-enylspiro[2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-7,3'-pyrrolidine]-1'-yl)ethanone has a molecular weight of 352.44 g/mol, XLogP of 2.34, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-1-(8-prop-2-enylspiro[2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-7,3'-pyrrolidine]-1'-yl)ethanone is sourced from PubChem (CID 131682410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).