8-benzyl-3-[(3-methoxyphenyl)methyl]-1-(2-phenylmethoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

C31H35N3O4 — CID 59169836

About 8-benzyl-3-[(3-methoxyphenyl)methyl]-1-(2-phenylmethoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

8-benzyl-3-[(3-methoxyphenyl)methyl]-1-(2-phenylmethoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione (PubChem CID 59169836) has the molecular formula C31H35N3O4 and a molecular weight of 513.64 g/mol. Its IUPAC name is 8-benzyl-3-[(3-methoxyphenyl)methyl]-1-(2-phenylmethoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione.

Molecular Properties

• Compound Name: 8-benzyl-3-[(3-methoxyphenyl)methyl]-1-(2-phenylmethoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• PubChem CID: 59169836
• Molecular Formula: C31H35N3O4
• Molecular Weight: 513.64 g/mol
• Exact Mass: 513.26
• IUPAC Name: 8-benzyl-3-[(3-methoxyphenyl)methyl]-1-(2-phenylmethoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• SMILES: COc1cccc(CN2C(=O)N(CCOCc3ccccc3)C3(CCN(Cc4ccccc4)CC3)C2=O)c1
• InChI: InChI=1S/C31H35N3O4/c1-37-28-14-8-13-27(21-28)23-33-29(35)31(15-17-32(18-16-31)22-25-9-4-2-5-10-25)34(30(33)36)19-20-38-24-26-11-6-3-7-12-26/h2-14,21H,15-20,22-24H2,1H3
• InChIKey: DPIPHSPWXHWGIB-UHFFFAOYSA-N
• XLogP: 4.71
• TPSA: 62.32 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.64
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-benzyl-3-[(3-methoxyphenyl)methyl]-1-(2-phenylmethoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?

The IUPAC name of 8-benzyl-3-[(3-methoxyphenyl)methyl]-1-(2-phenylmethoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione (CID 59169836) is 8-benzyl-3-[(3-methoxyphenyl)methyl]-1-(2-phenylmethoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione.

What is the SMILES notation for 8-benzyl-3-[(3-methoxyphenyl)methyl]-1-(2-phenylmethoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?

The canonical SMILES for 8-benzyl-3-[(3-methoxyphenyl)methyl]-1-(2-phenylmethoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione is COc1cccc(CN2C(=O)N(CCOCc3ccccc3)C3(CCN(Cc4ccccc4)CC3)C2=O)c1.

What is the InChIKey of 8-benzyl-3-[(3-methoxyphenyl)methyl]-1-(2-phenylmethoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?

The InChIKey is DPIPHSPWXHWGIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N3O4/c1-37-28-14-8-13-27(21-28)23-33-29(35)31(15-17-32(18-16-31)22-25-9-4-2-5-10-25)34(30(33)36)19-20-38-24-26-11-6-3-7-12-26/h2-14,21H,15-20,22-24H2,1H3.

What are the key properties of 8-benzyl-3-[(3-methoxyphenyl)methyl]-1-(2-phenylmethoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?

8-benzyl-3-[(3-methoxyphenyl)methyl]-1-(2-phenylmethoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione has a molecular weight of 513.64 g/mol, XLogP of 4.71, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 8-benzyl-3-[(3-methoxyphenyl)methyl]-1-(2-phenylmethoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 59169836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).