(8-butylspiro[2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-7,3'-pyrrolidine]-1'-yl)-(2,3-dihydro-1-benzofuran-5-yl)methanone

C26H28N4O2 — CID 131682289

About (8-butylspiro[2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-7,3'-pyrrolidine]-1'-yl)-(2,3-dihydro-1-benzofuran-5-yl)methanone

(8-butylspiro[2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-7,3'-pyrrolidine]-1'-yl)-(2,3-dihydro-1-benzofuran-5-yl)methanone (PubChem CID 131682289) has the molecular formula C26H28N4O2 and a molecular weight of 428.54 g/mol. Its IUPAC name is (8-butylspiro[2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-7,3'-pyrrolidine]-1'-yl)-(2,3-dihydro-1-benzofuran-5-yl)methanone.

Molecular Properties

• Compound Name: (8-butylspiro[2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-7,3'-pyrrolidine]-1'-yl)-(2,3-dihydro-1-benzofuran-5-yl)methanone
• PubChem CID: 131682289
• Molecular Formula: C26H28N4O2
• Molecular Weight: 428.54 g/mol
• Exact Mass: 428.22
• IUPAC Name: (8-butylspiro[2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-7,3'-pyrrolidine]-1'-yl)-(2,3-dihydro-1-benzofuran-5-yl)methanone
• SMILES: CCCCN1c2cccnc2-n2cccc2C12CCN(C(=O)c1ccc3c(c1)CCO3)C2
• InChI: InChI=1S/C26H28N4O2/c1-2-3-14-30-21-6-4-12-27-24(21)29-13-5-7-23(29)26(30)11-15-28(18-26)25(31)20-8-9-22-19(17-20)10-16-32-22/h4-9,12-13,17H,2-3,10-11,14-16,18H2,1H3
• InChIKey: FFWWLYFZUVOBAL-UHFFFAOYSA-N
• XLogP: 4.17
• TPSA: 50.60 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	428.54
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (8-butylspiro[2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-7,3'-pyrrolidine]-1'-yl)-(2,3-dihydro-1-benzofuran-5-yl)methanone?

The IUPAC name of (8-butylspiro[2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-7,3'-pyrrolidine]-1'-yl)-(2,3-dihydro-1-benzofuran-5-yl)methanone (CID 131682289) is (8-butylspiro[2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-7,3'-pyrrolidine]-1'-yl)-(2,3-dihydro-1-benzofuran-5-yl)methanone.

What is the SMILES notation for (8-butylspiro[2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-7,3'-pyrrolidine]-1'-yl)-(2,3-dihydro-1-benzofuran-5-yl)methanone?

The canonical SMILES for (8-butylspiro[2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-7,3'-pyrrolidine]-1'-yl)-(2,3-dihydro-1-benzofuran-5-yl)methanone is CCCCN1c2cccnc2-n2cccc2C12CCN(C(=O)c1ccc3c(c1)CCO3)C2.

What is the InChIKey of (8-butylspiro[2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-7,3'-pyrrolidine]-1'-yl)-(2,3-dihydro-1-benzofuran-5-yl)methanone?

The InChIKey is FFWWLYFZUVOBAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O2/c1-2-3-14-30-21-6-4-12-27-24(21)29-13-5-7-23(29)26(30)11-15-28(18-26)25(31)20-8-9-22-19(17-20)10-16-32-22/h4-9,12-13,17H,2-3,10-11,14-16,18H2,1H3.

What are the key properties of (8-butylspiro[2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-7,3'-pyrrolidine]-1'-yl)-(2,3-dihydro-1-benzofuran-5-yl)methanone?

(8-butylspiro[2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-7,3'-pyrrolidine]-1'-yl)-(2,3-dihydro-1-benzofuran-5-yl)methanone has a molecular weight of 428.54 g/mol, XLogP of 4.17, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (8-butylspiro[2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-7,3'-pyrrolidine]-1'-yl)-(2,3-dihydro-1-benzofuran-5-yl)methanone is sourced from PubChem (CID 131682289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).