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

C28H36FN5OS — CID 155527358

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

3-(4-fluoro-2-methoxyphenyl)-9-[3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-3,9-diazaspiro[5.5]undecane (PubChem CID 155527358) has the molecular formula C28H36FN5OS and a molecular weight of 509.70 g/mol. Its IUPAC name is 3-(4-fluoro-2-methoxyphenyl)-9-[3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-3,9-diazaspiro[5.5]undecane.

Molecular Properties

• Compound Name: 3-(4-fluoro-2-methoxyphenyl)-9-[3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-3,9-diazaspiro[5.5]undecane
• PubChem CID: 155527358
• Molecular Formula: C28H36FN5OS
• Molecular Weight: 509.70 g/mol
• Exact Mass: 509.26
• IUPAC Name: 3-(4-fluoro-2-methoxyphenyl)-9-[3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-3,9-diazaspiro[5.5]undecane
• SMILES: COc1cc(F)ccc1N1CCC2(CCN(CCCSc3nnc(-c4ccccc4)n3C)CC2)CC1
• InChI: InChI=1S/C28H36FN5OS/c1-32-26(22-7-4-3-5-8-22)30-31-27(32)36-20-6-15-33-16-11-28(12-17-33)13-18-34(19-14-28)24-10-9-23(29)21-25(24)35-2/h3-5,7-10,21H,6,11-20H2,1-2H3
• InChIKey: RKEMMJXERRAATP-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 46.42 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.70
LogP ≤ 5	5.49
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-(4-fluoro-2-methoxyphenyl)-9-[3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-3,9-diazaspiro[5.5]undecane?

The IUPAC name of 3-(4-fluoro-2-methoxyphenyl)-9-[3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-3,9-diazaspiro[5.5]undecane (CID 155527358) is 3-(4-fluoro-2-methoxyphenyl)-9-[3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-3,9-diazaspiro[5.5]undecane.

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

The canonical SMILES for 3-(4-fluoro-2-methoxyphenyl)-9-[3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-3,9-diazaspiro[5.5]undecane is COc1cc(F)ccc1N1CCC2(CCN(CCCSc3nnc(-c4ccccc4)n3C)CC2)CC1.

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

The InChIKey is RKEMMJXERRAATP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36FN5OS/c1-32-26(22-7-4-3-5-8-22)30-31-27(32)36-20-6-15-33-16-11-28(12-17-33)13-18-34(19-14-28)24-10-9-23(29)21-25(24)35-2/h3-5,7-10,21H,6,11-20H2,1-2H3.

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

3-(4-fluoro-2-methoxyphenyl)-9-[3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-3,9-diazaspiro[5.5]undecane has a molecular weight of 509.70 g/mol, XLogP of 5.49, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-fluoro-2-methoxyphenyl)-9-[3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-3,9-diazaspiro[5.5]undecane is sourced from PubChem (CID 155527358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).