5-[5-[3-[(1S,5R)-1-(4-methoxyphenyl)-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-methylquinoline;hydrochloride

C28H32ClN5OS — CID 66671128

About 5-[5-[3-[(1S,5R)-1-(4-methoxyphenyl)-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-methylquinoline;hydrochloride

5-[5-[3-[(1S,5R)-1-(4-methoxyphenyl)-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-methylquinoline;hydrochloride (PubChem CID 66671128) has the molecular formula C28H32ClN5OS and a molecular weight of 522.12 g/mol. Its IUPAC name is 5-[5-[3-[(1S,5R)-1-(4-methoxyphenyl)-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-methylquinoline;hydrochloride.

Molecular Properties

• Compound Name: 5-[5-[3-[(1S,5R)-1-(4-methoxyphenyl)-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-methylquinoline;hydrochloride
• PubChem CID: 66671128
• Molecular Formula: C28H32ClN5OS
• Molecular Weight: 522.12 g/mol
• Exact Mass: 521.20
• IUPAC Name: 5-[5-[3-[(1S,5R)-1-(4-methoxyphenyl)-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-methylquinoline;hydrochloride
• SMILES: COc1ccc([C@]23C[C@H]2CN(CCCSc2nnc(-c4cccc5nc(C)ccc45)n2C)C3)cc1.Cl
• InChI: InChI=1S/C28H31N5OS.ClH/c1-19-8-13-23-24(6-4-7-25(23)29-19)26-30-31-27(32(26)2)35-15-5-14-33-17-21-16-28(21,18-33)20-9-11-22(34-3)12-10-20;/h4,6-13,21H,5,14-18H2,1-3H3;1H/t21-,28+;/m0./s1
• InChIKey: ODVMPAYHEGHZHO-BYXRVWCSSA-N
• XLogP: 5.52
• TPSA: 56.07 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.12
LogP ≤ 5	5.52
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 5-[5-[3-[(1S,5R)-1-(4-methoxyphenyl)-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-methylquinoline;hydrochloride?

The IUPAC name of 5-[5-[3-[(1S,5R)-1-(4-methoxyphenyl)-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-methylquinoline;hydrochloride (CID 66671128) is 5-[5-[3-[(1S,5R)-1-(4-methoxyphenyl)-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-methylquinoline;hydrochloride.

What is the SMILES notation for 5-[5-[3-[(1S,5R)-1-(4-methoxyphenyl)-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-methylquinoline;hydrochloride?

The canonical SMILES for 5-[5-[3-[(1S,5R)-1-(4-methoxyphenyl)-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-methylquinoline;hydrochloride is COc1ccc([C@]23C[C@H]2CN(CCCSc2nnc(-c4cccc5nc(C)ccc45)n2C)C3)cc1.Cl.

What is the InChIKey of 5-[5-[3-[(1S,5R)-1-(4-methoxyphenyl)-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-methylquinoline;hydrochloride?

The InChIKey is ODVMPAYHEGHZHO-BYXRVWCSSA-N. The full InChI is InChI=1S/C28H31N5OS.ClH/c1-19-8-13-23-24(6-4-7-25(23)29-19)26-30-31-27(32(26)2)35-15-5-14-33-17-21-16-28(21,18-33)20-9-11-22(34-3)12-10-20;/h4,6-13,21H,5,14-18H2,1-3H3;1H/t21-,28+;/m0./s1.

What are the key properties of 5-[5-[3-[(1S,5R)-1-(4-methoxyphenyl)-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-methylquinoline;hydrochloride?

5-[5-[3-[(1S,5R)-1-(4-methoxyphenyl)-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-methylquinoline;hydrochloride has a molecular weight of 522.12 g/mol, XLogP of 5.52, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-[3-[(1S,5R)-1-(4-methoxyphenyl)-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-methylquinoline;hydrochloride is sourced from PubChem (CID 66671128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).