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

C28H31N5OS — CID 44626738

IUPAC5-[5-[3-[1-(4-methoxyphenyl)-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-methylquinoline
SMILESCOc1ccc(C23CC2CN(CCCSc2nnc(-c4cccc5nc(C)ccc45)n2C)C3)cc1
InChIInChI=1S/C28H31N5OS/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
InChIKeyNKIUMOVWDJZMRB-UHFFFAOYSA-N
MW485.66 g/mol
LogP5.10
Rot. Bonds8

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

5-[5-[3-[1-(4-methoxyphenyl)-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-methylquinoline (PubChem CID 44626738) has the molecular formula C28H31N5OS and a molecular weight of 485.66 g/mol. Its IUPAC name is 5-[5-[3-[1-(4-methoxyphenyl)-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-methylquinoline.

Molecular Properties

Compound Name5-[5-[3-[1-(4-methoxyphenyl)-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-methylquinoline
PubChem CID44626738
Molecular FormulaC28H31N5OS
Molecular Weight485.66 g/mol
Exact Mass485.22
IUPAC Name5-[5-[3-[1-(4-methoxyphenyl)-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-methylquinoline
SMILESCOc1ccc(C23CC2CN(CCCSc2nnc(-c4cccc5nc(C)ccc45)n2C)C3)cc1
InChIInChI=1S/C28H31N5OS/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
InChIKeyNKIUMOVWDJZMRB-UHFFFAOYSA-N
XLogP5.10
TPSA56.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.66
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[3-[1-(4-methoxyphenyl)-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-methylquinoline?
The IUPAC name of 5-[5-[3-[1-(4-methoxyphenyl)-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-methylquinoline (CID 44626738) is 5-[5-[3-[1-(4-methoxyphenyl)-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-methylquinoline.
What is the SMILES notation for 5-[5-[3-[1-(4-methoxyphenyl)-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-methylquinoline?
The canonical SMILES for 5-[5-[3-[1-(4-methoxyphenyl)-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-methylquinoline is COc1ccc(C23CC2CN(CCCSc2nnc(-c4cccc5nc(C)ccc45)n2C)C3)cc1.
What is the InChIKey of 5-[5-[3-[1-(4-methoxyphenyl)-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-methylquinoline?
The InChIKey is NKIUMOVWDJZMRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5OS/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.
What are the key properties of 5-[5-[3-[1-(4-methoxyphenyl)-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-methylquinoline?
5-[5-[3-[1-(4-methoxyphenyl)-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-methylquinoline has a molecular weight of 485.66 g/mol, XLogP of 5.10, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[3-[1-(4-methoxyphenyl)-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-methylquinoline is sourced from PubChem (CID 44626738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).