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

C27H31N5O3 — CID 26136978

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

1-[2-(4-methoxyphenyl)ethyl]-3-methyl-8-[(1-phenylpyrazol-4-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione (PubChem CID 26136978) has the molecular formula C27H31N5O3 and a molecular weight of 473.58 g/mol. Its IUPAC name is 1-[2-(4-methoxyphenyl)ethyl]-3-methyl-8-[(1-phenylpyrazol-4-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione.

Molecular Properties

• Compound Name: 1-[2-(4-methoxyphenyl)ethyl]-3-methyl-8-[(1-phenylpyrazol-4-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• PubChem CID: 26136978
• Molecular Formula: C27H31N5O3
• Molecular Weight: 473.58 g/mol
• Exact Mass: 473.24
• IUPAC Name: 1-[2-(4-methoxyphenyl)ethyl]-3-methyl-8-[(1-phenylpyrazol-4-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• SMILES: COc1ccc(CCN2C(=O)N(C)C(=O)C23CCN(Cc2cnn(-c4ccccc4)c2)CC3)cc1
• InChI: InChI=1S/C27H31N5O3/c1-29-25(33)27(31(26(29)34)15-12-21-8-10-24(35-2)11-9-21)13-16-30(17-14-27)19-22-18-28-32(20-22)23-6-4-3-5-7-23/h3-11,18,20H,12-17,19H2,1-2H3
• InChIKey: JSWAKGXGHQPJKJ-UHFFFAOYSA-N
• XLogP: 3.35
• TPSA: 70.91 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.58
LogP ≤ 5	3.35
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-methyl-8-[(1-phenylpyrazol-4-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione?

The IUPAC name of 1-[2-(4-methoxyphenyl)ethyl]-3-methyl-8-[(1-phenylpyrazol-4-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione (CID 26136978) is 1-[2-(4-methoxyphenyl)ethyl]-3-methyl-8-[(1-phenylpyrazol-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-methyl-8-[(1-phenylpyrazol-4-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione?

The canonical SMILES for 1-[2-(4-methoxyphenyl)ethyl]-3-methyl-8-[(1-phenylpyrazol-4-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione is COc1ccc(CCN2C(=O)N(C)C(=O)C23CCN(Cc2cnn(-c4ccccc4)c2)CC3)cc1.

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

The InChIKey is JSWAKGXGHQPJKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O3/c1-29-25(33)27(31(26(29)34)15-12-21-8-10-24(35-2)11-9-21)13-16-30(17-14-27)19-22-18-28-32(20-22)23-6-4-3-5-7-23/h3-11,18,20H,12-17,19H2,1-2H3.

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

1-[2-(4-methoxyphenyl)ethyl]-3-methyl-8-[(1-phenylpyrazol-4-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione has a molecular weight of 473.58 g/mol, XLogP of 3.35, 7 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-methyl-8-[(1-phenylpyrazol-4-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 26136978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).