1-benzyl-8-[(1,3-dimethylpyrazol-4-yl)methyl]-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

C26H30N6O2 — CID 26140755

About 1-benzyl-8-[(1,3-dimethylpyrazol-4-yl)methyl]-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

1-benzyl-8-[(1,3-dimethylpyrazol-4-yl)methyl]-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione (PubChem CID 26140755) has the molecular formula C26H30N6O2 and a molecular weight of 458.57 g/mol. Its IUPAC name is 1-benzyl-8-[(1,3-dimethylpyrazol-4-yl)methyl]-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione.

Molecular Properties

• Compound Name: 1-benzyl-8-[(1,3-dimethylpyrazol-4-yl)methyl]-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• PubChem CID: 26140755
• Molecular Formula: C26H30N6O2
• Molecular Weight: 458.57 g/mol
• Exact Mass: 458.24
• IUPAC Name: 1-benzyl-8-[(1,3-dimethylpyrazol-4-yl)methyl]-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• SMILES: Cc1nn(C)cc1CN1CCC2(CC1)C(=O)N(Cc1ccccn1)C(=O)N2Cc1ccccc1
• InChI: InChI=1S/C26H30N6O2/c1-20-22(17-29(2)28-20)18-30-14-11-26(12-15-30)24(33)31(19-23-10-6-7-13-27-23)25(34)32(26)16-21-8-4-3-5-9-21/h3-10,13,17H,11-12,14-16,18-19H2,1-2H3
• InChIKey: TUTRDZPNWKZFPE-UHFFFAOYSA-N
• XLogP: 3.12
• TPSA: 74.57 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.57
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-benzyl-8-[(1,3-dimethylpyrazol-4-yl)methyl]-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione (CID 26140755) is 1-benzyl-8-[(1,3-dimethylpyrazol-4-yl)methyl]-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione.

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

The canonical SMILES for 1-benzyl-8-[(1,3-dimethylpyrazol-4-yl)methyl]-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione is Cc1nn(C)cc1CN1CCC2(CC1)C(=O)N(Cc1ccccn1)C(=O)N2Cc1ccccc1.

What is the InChIKey of 1-benzyl-8-[(1,3-dimethylpyrazol-4-yl)methyl]-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?

The InChIKey is TUTRDZPNWKZFPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O2/c1-20-22(17-29(2)28-20)18-30-14-11-26(12-15-30)24(33)31(19-23-10-6-7-13-27-23)25(34)32(26)16-21-8-4-3-5-9-21/h3-10,13,17H,11-12,14-16,18-19H2,1-2H3.

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

1-benzyl-8-[(1,3-dimethylpyrazol-4-yl)methyl]-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione has a molecular weight of 458.57 g/mol, XLogP of 3.12, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzyl-8-[(1,3-dimethylpyrazol-4-yl)methyl]-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 26140755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).