3-(2-methoxyphenyl)-9-[3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-3,9-diazaspiro[5.5]undec-4-ene

C28H35N5OS — CID 142573431

About 3-(2-methoxyphenyl)-9-[3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-3,9-diazaspiro[5.5]undec-4-ene

3-(2-methoxyphenyl)-9-[3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-3,9-diazaspiro[5.5]undec-4-ene (PubChem CID 142573431) has the molecular formula C28H35N5OS and a molecular weight of 489.69 g/mol. Its IUPAC name is 3-(2-methoxyphenyl)-9-[3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-3,9-diazaspiro[5.5]undec-4-ene.

Molecular Properties

• Compound Name: 3-(2-methoxyphenyl)-9-[3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-3,9-diazaspiro[5.5]undec-4-ene
• PubChem CID: 142573431
• Molecular Formula: C28H35N5OS
• Molecular Weight: 489.69 g/mol
• Exact Mass: 489.26
• IUPAC Name: 3-(2-methoxyphenyl)-9-[3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-3,9-diazaspiro[5.5]undec-4-ene
• SMILES: COc1ccccc1N1C=CC2(CCN(CCCSc3nnc(-c4ccccc4)n3C)CC2)CC1
• InChI: InChI=1S/C28H35N5OS/c1-31-26(23-9-4-3-5-10-23)29-30-27(31)35-22-8-17-32-18-13-28(14-19-32)15-20-33(21-16-28)24-11-6-7-12-25(24)34-2/h3-7,9-12,15,20H,8,13-14,16-19,21-22H2,1-2H3
• InChIKey: PCTWSHWAURGZTF-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 46.42 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.69
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxyphenyl)-9-[3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-3,9-diazaspiro[5.5]undec-4-ene?

The IUPAC name of 3-(2-methoxyphenyl)-9-[3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-3,9-diazaspiro[5.5]undec-4-ene (CID 142573431) is 3-(2-methoxyphenyl)-9-[3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-3,9-diazaspiro[5.5]undec-4-ene.

What is the SMILES notation for 3-(2-methoxyphenyl)-9-[3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-3,9-diazaspiro[5.5]undec-4-ene?

The canonical SMILES for 3-(2-methoxyphenyl)-9-[3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-3,9-diazaspiro[5.5]undec-4-ene is COc1ccccc1N1C=CC2(CCN(CCCSc3nnc(-c4ccccc4)n3C)CC2)CC1.

What is the InChIKey of 3-(2-methoxyphenyl)-9-[3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-3,9-diazaspiro[5.5]undec-4-ene?

The InChIKey is PCTWSHWAURGZTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N5OS/c1-31-26(23-9-4-3-5-10-23)29-30-27(31)35-22-8-17-32-18-13-28(14-19-32)15-20-33(21-16-28)24-11-6-7-12-25(24)34-2/h3-7,9-12,15,20H,8,13-14,16-19,21-22H2,1-2H3.

What are the key properties of 3-(2-methoxyphenyl)-9-[3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-3,9-diazaspiro[5.5]undec-4-ene?

3-(2-methoxyphenyl)-9-[3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-3,9-diazaspiro[5.5]undec-4-ene has a molecular weight of 489.69 g/mol, XLogP of 5.48, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-methoxyphenyl)-9-[3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-3,9-diazaspiro[5.5]undec-4-ene is sourced from PubChem (CID 142573431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).