1-benzyl-8-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

C30H37N5O2 — CID 23109354

About 1-benzyl-8-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

1-benzyl-8-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione (PubChem CID 23109354) has the molecular formula C30H37N5O2 and a molecular weight of 499.66 g/mol. Its IUPAC name is 1-benzyl-8-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione.

Molecular Properties

• Compound Name: 1-benzyl-8-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• PubChem CID: 23109354
• Molecular Formula: C30H37N5O2
• Molecular Weight: 499.66 g/mol
• Exact Mass: 499.29
• IUPAC Name: 1-benzyl-8-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• SMILES: Cc1nn(-c2ccccc2)c(C)c1CN1CCC2(CC1)C(=O)N(CC(C)C)C(=O)N2Cc1ccccc1
• InChI: InChI=1S/C30H37N5O2/c1-22(2)19-33-28(36)30(34(29(33)37)20-25-11-7-5-8-12-25)15-17-32(18-16-30)21-27-23(3)31-35(24(27)4)26-13-9-6-10-14-26/h5-14,22H,15-21H2,1-4H3
• InChIKey: RXIFKQDPZCRNKO-UHFFFAOYSA-N
• XLogP: 4.94
• TPSA: 61.68 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.66
LogP ≤ 5	4.94
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 1-benzyl-8-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?

The IUPAC name of 1-benzyl-8-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione (CID 23109354) is 1-benzyl-8-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione.

What is the SMILES notation for 1-benzyl-8-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?

The canonical SMILES for 1-benzyl-8-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione is Cc1nn(-c2ccccc2)c(C)c1CN1CCC2(CC1)C(=O)N(CC(C)C)C(=O)N2Cc1ccccc1.

What is the InChIKey of 1-benzyl-8-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?

The InChIKey is RXIFKQDPZCRNKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N5O2/c1-22(2)19-33-28(36)30(34(29(33)37)20-25-11-7-5-8-12-25)15-17-32(18-16-30)21-27-23(3)31-35(24(27)4)26-13-9-6-10-14-26/h5-14,22H,15-21H2,1-4H3.

What are the key properties of 1-benzyl-8-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?

1-benzyl-8-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione has a molecular weight of 499.66 g/mol, XLogP of 4.94, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzyl-8-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 23109354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).