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

C33H35N5O2 — CID 23109461

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

1,3-dibenzyl-8-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione (PubChem CID 23109461) has the molecular formula C33H35N5O2 and a molecular weight of 533.68 g/mol. Its IUPAC name is 1,3-dibenzyl-8-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione.

Molecular Properties

• Compound Name: 1,3-dibenzyl-8-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• PubChem CID: 23109461
• Molecular Formula: C33H35N5O2
• Molecular Weight: 533.68 g/mol
• Exact Mass: 533.28
• IUPAC Name: 1,3-dibenzyl-8-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• SMILES: Cc1nn(-c2ccccc2)c(C)c1CN1CCC2(CC1)C(=O)N(Cc1ccccc1)C(=O)N2Cc1ccccc1
• InChI: InChI=1S/C33H35N5O2/c1-25-30(26(2)38(34-25)29-16-10-5-11-17-29)24-35-20-18-33(19-21-35)31(39)36(22-27-12-6-3-7-13-27)32(40)37(33)23-28-14-8-4-9-15-28/h3-17H,18-24H2,1-2H3
• InChIKey: UXZBHIWVMAUWHG-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 61.68 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.68
LogP ≤ 5	5.49
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 1,3-dibenzyl-8-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione?

The IUPAC name of 1,3-dibenzyl-8-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione (CID 23109461) is 1,3-dibenzyl-8-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione.

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

The canonical SMILES for 1,3-dibenzyl-8-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione is Cc1nn(-c2ccccc2)c(C)c1CN1CCC2(CC1)C(=O)N(Cc1ccccc1)C(=O)N2Cc1ccccc1.

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

The InChIKey is UXZBHIWVMAUWHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N5O2/c1-25-30(26(2)38(34-25)29-16-10-5-11-17-29)24-35-20-18-33(19-21-35)31(39)36(22-27-12-6-3-7-13-27)32(40)37(33)23-28-14-8-4-9-15-28/h3-17H,18-24H2,1-2H3.

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

1,3-dibenzyl-8-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione has a molecular weight of 533.68 g/mol, XLogP of 5.49, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-dibenzyl-8-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 23109461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).