1-[[2-[(6-methylsulfonyl-3-pyridinyl)oxy]-4-(6-propoxy-1H-benzimidazol-2-yl)phenyl]methyl]pyrrolidin-2-one

C27H28N4O5S — CID 118454278

IUPAC1-[[2-[(6-methylsulfonyl-3-pyridinyl)oxy]-4-(6-propoxy-1H-benzimidazol-2-yl)phenyl]methyl]pyrrolidin-2-one
SMILESCCCOc1ccc2nc(-c3ccc(CN4CCCC4=O)c(Oc4ccc(S(C)(=O)=O)nc4)c3)[nH]c2c1
InChIInChI=1S/C27H28N4O5S/c1-3-13-35-20-8-10-22-23(15-20)30-27(29-22)18-6-7-19(17-31-12-4-5-26(31)32)24(14-18)36-21-9-11-25(28-16-21)37(2,33)34/h6-11,14-16H,3-5,12-13,17H2,1-2H3,(H,29,30)
InChIKeyQIGQQGKIWDMGMV-UHFFFAOYSA-N
MW520.61 g/mol
LogP4.73
Rot. Bonds9

About 1-[[2-[(6-methylsulfonyl-3-pyridinyl)oxy]-4-(6-propoxy-1H-benzimidazol-2-yl)phenyl]methyl]pyrrolidin-2-one

1-[[2-[(6-methylsulfonyl-3-pyridinyl)oxy]-4-(6-propoxy-1H-benzimidazol-2-yl)phenyl]methyl]pyrrolidin-2-one (PubChem CID 118454278) has the molecular formula C27H28N4O5S and a molecular weight of 520.61 g/mol. Its IUPAC name is 1-[[2-[(6-methylsulfonyl-3-pyridinyl)oxy]-4-(6-propoxy-1H-benzimidazol-2-yl)phenyl]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[[2-[(6-methylsulfonyl-3-pyridinyl)oxy]-4-(6-propoxy-1H-benzimidazol-2-yl)phenyl]methyl]pyrrolidin-2-one
PubChem CID118454278
Molecular FormulaC27H28N4O5S
Molecular Weight520.61 g/mol
Exact Mass520.18
IUPAC Name1-[[2-[(6-methylsulfonyl-3-pyridinyl)oxy]-4-(6-propoxy-1H-benzimidazol-2-yl)phenyl]methyl]pyrrolidin-2-one
SMILESCCCOc1ccc2nc(-c3ccc(CN4CCCC4=O)c(Oc4ccc(S(C)(=O)=O)nc4)c3)[nH]c2c1
InChIInChI=1S/C27H28N4O5S/c1-3-13-35-20-8-10-22-23(15-20)30-27(29-22)18-6-7-19(17-31-12-4-5-26(31)32)24(14-18)36-21-9-11-25(28-16-21)37(2,33)34/h6-11,14-16H,3-5,12-13,17H2,1-2H3,(H,29,30)
InChIKeyQIGQQGKIWDMGMV-UHFFFAOYSA-N
XLogP4.73
TPSA114.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.61
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[[4-(1H-imidazo[4,5-b]pyridin-2-yl)-2-[(6-methylsulfonyl-3-pyridinyl)oxy]phenyl]methyl]piperidin-2-one
CID 118454360
3-[(6-methylsulfonyl-3-pyridinyl)oxy]-4-[(2-oxopyrrolidin-1-yl)methyl]benzoic acid
CID 118454102
1-[[2-(4-fluorophenoxy)-4-(1H-imidazo[4,5-b]pyridin-2-yl)phenyl]methyl]pyrrolidin-2-one
CID 118454307
1-[[6-(3-chloro-4-methylsulfonylphenoxy)-2-pyridin-2-yl-3H-benzimidazol-5-yl]methyl]pyrrolidin-2-one
CID 59729152
1-[[6-(4-methoxyanilino)-3-[(6-methylsulfonyl-3-pyridinyl)oxy]-2-pyridinyl]methyl]pyrrolidin-2-one
CID 90253135
4-(6-propoxy-1H-benzimidazol-2-yl)aniline
CID 82331892
3-[5-(1H-imidazo[4,5-b]pyridin-2-yl)-2-[(2-oxopyrrolidin-1-yl)methyl]phenoxy]benzonitrile
CID 118454354
3-[4-(5-methylpyrazin-2-yl)phenoxy]-4-[(2-oxopyrrolidin-1-yl)methyl]benzamide
CID 144948040
2-(3-butoxyphenyl)-6-methoxy-1H-benzimidazole
CID 110538781
methyl 2-(4-propoxyphenyl)-3H-benzimidazole-5-carboxylate
CID 91902829
4-[[6-(4-ethylsulfonylphenoxy)-2-pyridin-2-yl-3H-benzimidazol-5-yl]methyl]morpholin-3-one
CID 46226734
1-[[4-(6-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl)-2-[4-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)phenoxy]phenyl]methyl]pyrrolidin-2-one
CID 118454233

Frequently Asked Questions

What is the IUPAC name of 1-[[2-[(6-methylsulfonyl-3-pyridinyl)oxy]-4-(6-propoxy-1H-benzimidazol-2-yl)phenyl]methyl]pyrrolidin-2-one?
The IUPAC name of 1-[[2-[(6-methylsulfonyl-3-pyridinyl)oxy]-4-(6-propoxy-1H-benzimidazol-2-yl)phenyl]methyl]pyrrolidin-2-one (CID 118454278) is 1-[[2-[(6-methylsulfonyl-3-pyridinyl)oxy]-4-(6-propoxy-1H-benzimidazol-2-yl)phenyl]methyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[[2-[(6-methylsulfonyl-3-pyridinyl)oxy]-4-(6-propoxy-1H-benzimidazol-2-yl)phenyl]methyl]pyrrolidin-2-one?
The canonical SMILES for 1-[[2-[(6-methylsulfonyl-3-pyridinyl)oxy]-4-(6-propoxy-1H-benzimidazol-2-yl)phenyl]methyl]pyrrolidin-2-one is CCCOc1ccc2nc(-c3ccc(CN4CCCC4=O)c(Oc4ccc(S(C)(=O)=O)nc4)c3)[nH]c2c1.
What is the InChIKey of 1-[[2-[(6-methylsulfonyl-3-pyridinyl)oxy]-4-(6-propoxy-1H-benzimidazol-2-yl)phenyl]methyl]pyrrolidin-2-one?
The InChIKey is QIGQQGKIWDMGMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O5S/c1-3-13-35-20-8-10-22-23(15-20)30-27(29-22)18-6-7-19(17-31-12-4-5-26(31)32)24(14-18)36-21-9-11-25(28-16-21)37(2,33)34/h6-11,14-16H,3-5,12-13,17H2,1-2H3,(H,29,30).
What are the key properties of 1-[[2-[(6-methylsulfonyl-3-pyridinyl)oxy]-4-(6-propoxy-1H-benzimidazol-2-yl)phenyl]methyl]pyrrolidin-2-one?
1-[[2-[(6-methylsulfonyl-3-pyridinyl)oxy]-4-(6-propoxy-1H-benzimidazol-2-yl)phenyl]methyl]pyrrolidin-2-one has a molecular weight of 520.61 g/mol, XLogP of 4.73, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[(6-methylsulfonyl-3-pyridinyl)oxy]-4-(6-propoxy-1H-benzimidazol-2-yl)phenyl]methyl]pyrrolidin-2-one is sourced from PubChem (CID 118454278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).