8-[(E)-2-methyl-3-phenylprop-2-enyl]-1-(2-phenylethyl)-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

C31H34N4O2 — CID 26145667

About 8-[(E)-2-methyl-3-phenylprop-2-enyl]-1-(2-phenylethyl)-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

8-[(E)-2-methyl-3-phenylprop-2-enyl]-1-(2-phenylethyl)-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione (PubChem CID 26145667) has the molecular formula C31H34N4O2 and a molecular weight of 494.64 g/mol. Its IUPAC name is 8-[(E)-2-methyl-3-phenylprop-2-enyl]-1-(2-phenylethyl)-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione.

Molecular Properties

• Compound Name: 8-[(E)-2-methyl-3-phenylprop-2-enyl]-1-(2-phenylethyl)-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• PubChem CID: 26145667
• Molecular Formula: C31H34N4O2
• Molecular Weight: 494.64 g/mol
• Exact Mass: 494.27
• IUPAC Name: 8-[(E)-2-methyl-3-phenylprop-2-enyl]-1-(2-phenylethyl)-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• SMILES: C/C(=C\c1ccccc1)CN1CCC2(CC1)C(=O)N(Cc1cccnc1)C(=O)N2CCc1ccccc1
• InChI: InChI=1S/C31H34N4O2/c1-25(21-27-11-6-3-7-12-27)23-33-19-15-31(16-20-33)29(36)34(24-28-13-8-17-32-22-28)30(37)35(31)18-14-26-9-4-2-5-10-26/h2-13,17,21-22H,14-16,18-20,23-24H2,1H3/b25-21+
• InChIKey: XRDBCYJMMVHOCD-NJNXFGOHSA-N
• XLogP: 5.03
• TPSA: 56.75 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.64
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-[(E)-2-methyl-3-phenylprop-2-enyl]-1-(2-phenylethyl)-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?

The IUPAC name of 8-[(E)-2-methyl-3-phenylprop-2-enyl]-1-(2-phenylethyl)-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione (CID 26145667) is 8-[(E)-2-methyl-3-phenylprop-2-enyl]-1-(2-phenylethyl)-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione.

What is the SMILES notation for 8-[(E)-2-methyl-3-phenylprop-2-enyl]-1-(2-phenylethyl)-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?

The canonical SMILES for 8-[(E)-2-methyl-3-phenylprop-2-enyl]-1-(2-phenylethyl)-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione is C/C(=C\c1ccccc1)CN1CCC2(CC1)C(=O)N(Cc1cccnc1)C(=O)N2CCc1ccccc1.

What is the InChIKey of 8-[(E)-2-methyl-3-phenylprop-2-enyl]-1-(2-phenylethyl)-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?

The InChIKey is XRDBCYJMMVHOCD-NJNXFGOHSA-N. The full InChI is InChI=1S/C31H34N4O2/c1-25(21-27-11-6-3-7-12-27)23-33-19-15-31(16-20-33)29(36)34(24-28-13-8-17-32-22-28)30(37)35(31)18-14-26-9-4-2-5-10-26/h2-13,17,21-22H,14-16,18-20,23-24H2,1H3/b25-21+.

What are the key properties of 8-[(E)-2-methyl-3-phenylprop-2-enyl]-1-(2-phenylethyl)-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?

8-[(E)-2-methyl-3-phenylprop-2-enyl]-1-(2-phenylethyl)-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione has a molecular weight of 494.64 g/mol, XLogP of 5.03, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[(E)-2-methyl-3-phenylprop-2-enyl]-1-(2-phenylethyl)-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 26145667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).