8-[(3,5-dimethylphenyl)methyl]-1-(2-methoxyethyl)-3-(3-pyridin-3-ylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

C27H36N4O3 — CID 26137235

About 8-[(3,5-dimethylphenyl)methyl]-1-(2-methoxyethyl)-3-(3-pyridin-3-ylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

8-[(3,5-dimethylphenyl)methyl]-1-(2-methoxyethyl)-3-(3-pyridin-3-ylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione (PubChem CID 26137235) has the molecular formula C27H36N4O3 and a molecular weight of 464.61 g/mol. Its IUPAC name is 8-[(3,5-dimethylphenyl)methyl]-1-(2-methoxyethyl)-3-(3-pyridin-3-ylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione.

Molecular Properties

• Compound Name: 8-[(3,5-dimethylphenyl)methyl]-1-(2-methoxyethyl)-3-(3-pyridin-3-ylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• PubChem CID: 26137235
• Molecular Formula: C27H36N4O3
• Molecular Weight: 464.61 g/mol
• Exact Mass: 464.28
• IUPAC Name: 8-[(3,5-dimethylphenyl)methyl]-1-(2-methoxyethyl)-3-(3-pyridin-3-ylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• SMILES: COCCN1C(=O)N(CCCc2cccnc2)C(=O)C12CCN(Cc1cc(C)cc(C)c1)CC2
• InChI: InChI=1S/C27H36N4O3/c1-21-16-22(2)18-24(17-21)20-29-12-8-27(9-13-29)25(32)30(26(33)31(27)14-15-34-3)11-5-7-23-6-4-10-28-19-23/h4,6,10,16-19H,5,7-9,11-15,20H2,1-3H3
• InChIKey: WLHSVSCDMVACJW-UHFFFAOYSA-N
• XLogP: 3.58
• TPSA: 65.98 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.61
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-[(3,5-dimethylphenyl)methyl]-1-(2-methoxyethyl)-3-(3-pyridin-3-ylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?

The IUPAC name of 8-[(3,5-dimethylphenyl)methyl]-1-(2-methoxyethyl)-3-(3-pyridin-3-ylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione (CID 26137235) is 8-[(3,5-dimethylphenyl)methyl]-1-(2-methoxyethyl)-3-(3-pyridin-3-ylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione.

What is the SMILES notation for 8-[(3,5-dimethylphenyl)methyl]-1-(2-methoxyethyl)-3-(3-pyridin-3-ylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?

The canonical SMILES for 8-[(3,5-dimethylphenyl)methyl]-1-(2-methoxyethyl)-3-(3-pyridin-3-ylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione is COCCN1C(=O)N(CCCc2cccnc2)C(=O)C12CCN(Cc1cc(C)cc(C)c1)CC2.

What is the InChIKey of 8-[(3,5-dimethylphenyl)methyl]-1-(2-methoxyethyl)-3-(3-pyridin-3-ylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?

The InChIKey is WLHSVSCDMVACJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N4O3/c1-21-16-22(2)18-24(17-21)20-29-12-8-27(9-13-29)25(32)30(26(33)31(27)14-15-34-3)11-5-7-23-6-4-10-28-19-23/h4,6,10,16-19H,5,7-9,11-15,20H2,1-3H3.

What are the key properties of 8-[(3,5-dimethylphenyl)methyl]-1-(2-methoxyethyl)-3-(3-pyridin-3-ylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?

8-[(3,5-dimethylphenyl)methyl]-1-(2-methoxyethyl)-3-(3-pyridin-3-ylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione has a molecular weight of 464.61 g/mol, XLogP of 3.58, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[(3,5-dimethylphenyl)methyl]-1-(2-methoxyethyl)-3-(3-pyridin-3-ylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 26137235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).