5-[[4-(4-methoxyphenyl)sulfonylphenyl]methyl]-2-methyl-1,6,7,8-tetrahydroimidazo[4,5-g]quinoline

C25H25N3O3S — CID 15131027

IUPAC5-[[4-(4-methoxyphenyl)sulfonylphenyl]methyl]-2-methyl-1,6,7,8-tetrahydroimidazo[4,5-g]quinoline
SMILESCOc1ccc(S(=O)(=O)c2ccc(CN3CCCc4cc5[nH]c(C)nc5cc43)cc2)cc1
InChIInChI=1S/C25H25N3O3S/c1-17-26-23-14-19-4-3-13-28(25(19)15-24(23)27-17)16-18-5-9-21(10-6-18)32(29,30)22-11-7-20(31-2)8-12-22/h5-12,14-15H,3-4,13,16H2,1-2H3,(H,26,27)
InChIKeyIODKXSBKLLPRHC-UHFFFAOYSA-N
MW447.56 g/mol
LogP4.67
Rot. Bonds5

About 5-[[4-(4-methoxyphenyl)sulfonylphenyl]methyl]-2-methyl-1,6,7,8-tetrahydroimidazo[4,5-g]quinoline

5-[[4-(4-methoxyphenyl)sulfonylphenyl]methyl]-2-methyl-1,6,7,8-tetrahydroimidazo[4,5-g]quinoline (PubChem CID 15131027) has the molecular formula C25H25N3O3S and a molecular weight of 447.56 g/mol. Its IUPAC name is 5-[[4-(4-methoxyphenyl)sulfonylphenyl]methyl]-2-methyl-1,6,7,8-tetrahydroimidazo[4,5-g]quinoline.

Molecular Properties

Compound Name5-[[4-(4-methoxyphenyl)sulfonylphenyl]methyl]-2-methyl-1,6,7,8-tetrahydroimidazo[4,5-g]quinoline
PubChem CID15131027
Molecular FormulaC25H25N3O3S
Molecular Weight447.56 g/mol
Exact Mass447.16
IUPAC Name5-[[4-(4-methoxyphenyl)sulfonylphenyl]methyl]-2-methyl-1,6,7,8-tetrahydroimidazo[4,5-g]quinoline
SMILESCOc1ccc(S(=O)(=O)c2ccc(CN3CCCc4cc5[nH]c(C)nc5cc43)cc2)cc1
InChIInChI=1S/C25H25N3O3S/c1-17-26-23-14-19-4-3-13-28(25(19)15-24(23)27-17)16-18-5-9-21(10-6-18)32(29,30)22-11-7-20(31-2)8-12-22/h5-12,14-15H,3-4,13,16H2,1-2H3,(H,26,27)
InChIKeyIODKXSBKLLPRHC-UHFFFAOYSA-N
XLogP4.67
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.56
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-(4-methoxyphenyl)sulfonylphenyl]methyl]-2-methyl-1,6,7,8-tetrahydroimidazo[4,5-g]quinoline?
The IUPAC name of 5-[[4-(4-methoxyphenyl)sulfonylphenyl]methyl]-2-methyl-1,6,7,8-tetrahydroimidazo[4,5-g]quinoline (CID 15131027) is 5-[[4-(4-methoxyphenyl)sulfonylphenyl]methyl]-2-methyl-1,6,7,8-tetrahydroimidazo[4,5-g]quinoline.
What is the SMILES notation for 5-[[4-(4-methoxyphenyl)sulfonylphenyl]methyl]-2-methyl-1,6,7,8-tetrahydroimidazo[4,5-g]quinoline?
The canonical SMILES for 5-[[4-(4-methoxyphenyl)sulfonylphenyl]methyl]-2-methyl-1,6,7,8-tetrahydroimidazo[4,5-g]quinoline is COc1ccc(S(=O)(=O)c2ccc(CN3CCCc4cc5[nH]c(C)nc5cc43)cc2)cc1.
What is the InChIKey of 5-[[4-(4-methoxyphenyl)sulfonylphenyl]methyl]-2-methyl-1,6,7,8-tetrahydroimidazo[4,5-g]quinoline?
The InChIKey is IODKXSBKLLPRHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O3S/c1-17-26-23-14-19-4-3-13-28(25(19)15-24(23)27-17)16-18-5-9-21(10-6-18)32(29,30)22-11-7-20(31-2)8-12-22/h5-12,14-15H,3-4,13,16H2,1-2H3,(H,26,27).
What are the key properties of 5-[[4-(4-methoxyphenyl)sulfonylphenyl]methyl]-2-methyl-1,6,7,8-tetrahydroimidazo[4,5-g]quinoline?
5-[[4-(4-methoxyphenyl)sulfonylphenyl]methyl]-2-methyl-1,6,7,8-tetrahydroimidazo[4,5-g]quinoline has a molecular weight of 447.56 g/mol, XLogP of 4.67, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(4-methoxyphenyl)sulfonylphenyl]methyl]-2-methyl-1,6,7,8-tetrahydroimidazo[4,5-g]quinoline is sourced from PubChem (CID 15131027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).