1-[2-(4-methoxyphenyl)ethyl]-3-(2-methylpropyl)-8-[(1-methylpyrazol-4-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

C25H35N5O3 — CID 26215176

About 1-[2-(4-methoxyphenyl)ethyl]-3-(2-methylpropyl)-8-[(1-methylpyrazol-4-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

1-[2-(4-methoxyphenyl)ethyl]-3-(2-methylpropyl)-8-[(1-methylpyrazol-4-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione (PubChem CID 26215176) has the molecular formula C25H35N5O3 and a molecular weight of 453.59 g/mol. Its IUPAC name is 1-[2-(4-methoxyphenyl)ethyl]-3-(2-methylpropyl)-8-[(1-methylpyrazol-4-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione.

Molecular Properties

• Compound Name: 1-[2-(4-methoxyphenyl)ethyl]-3-(2-methylpropyl)-8-[(1-methylpyrazol-4-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• PubChem CID: 26215176
• Molecular Formula: C25H35N5O3
• Molecular Weight: 453.59 g/mol
• Exact Mass: 453.27
• IUPAC Name: 1-[2-(4-methoxyphenyl)ethyl]-3-(2-methylpropyl)-8-[(1-methylpyrazol-4-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• SMILES: COc1ccc(CCN2C(=O)N(CC(C)C)C(=O)C23CCN(Cc2cnn(C)c2)CC3)cc1
• InChI: InChI=1S/C25H35N5O3/c1-19(2)16-29-23(31)25(10-13-28(14-11-25)18-21-15-26-27(3)17-21)30(24(29)32)12-9-20-5-7-22(33-4)8-6-20/h5-8,15,17,19H,9-14,16,18H2,1-4H3
• InChIKey: LPALMJGNBUEKNX-UHFFFAOYSA-N
• XLogP: 2.93
• TPSA: 70.91 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.59
LogP ≤ 5	2.93
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-[2-(4-methoxyphenyl)ethyl]-3-(2-methylpropyl)-8-[(1-methylpyrazol-4-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione?

The IUPAC name of 1-[2-(4-methoxyphenyl)ethyl]-3-(2-methylpropyl)-8-[(1-methylpyrazol-4-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione (CID 26215176) is 1-[2-(4-methoxyphenyl)ethyl]-3-(2-methylpropyl)-8-[(1-methylpyrazol-4-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione.

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

The canonical SMILES for 1-[2-(4-methoxyphenyl)ethyl]-3-(2-methylpropyl)-8-[(1-methylpyrazol-4-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione is COc1ccc(CCN2C(=O)N(CC(C)C)C(=O)C23CCN(Cc2cnn(C)c2)CC3)cc1.

What is the InChIKey of 1-[2-(4-methoxyphenyl)ethyl]-3-(2-methylpropyl)-8-[(1-methylpyrazol-4-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione?

The InChIKey is LPALMJGNBUEKNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N5O3/c1-19(2)16-29-23(31)25(10-13-28(14-11-25)18-21-15-26-27(3)17-21)30(24(29)32)12-9-20-5-7-22(33-4)8-6-20/h5-8,15,17,19H,9-14,16,18H2,1-4H3.

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

1-[2-(4-methoxyphenyl)ethyl]-3-(2-methylpropyl)-8-[(1-methylpyrazol-4-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione has a molecular weight of 453.59 g/mol, XLogP of 2.93, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(4-methoxyphenyl)ethyl]-3-(2-methylpropyl)-8-[(1-methylpyrazol-4-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 26215176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).