3-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethyl]-6-[6-methyl-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[2,3-c]pyridin-4-yl]-7-phenoxy-1H-benzimidazol-2-one

C36H37N5O6S — CID 118093968

IUPAC3-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethyl]-6-[6-methyl-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[2,3-c]pyridin-4-yl]-7-phenoxy-1H-benzimidazol-2-one
SMILESCc1ccc(S(=O)(=O)n2ccc3c(-c4ccc5c([nH]c(=O)n5CCN5C[C@@H](C)O[C@@H](C)C5)c4Oc4ccccc4)cn(C)c(=O)c32)cc1
InChIInChI=1S/C36H37N5O6S/c1-23-10-12-27(13-11-23)48(44,45)41-17-16-28-30(22-38(4)35(42)33(28)41)29-14-15-31-32(34(29)47-26-8-6-5-7-9-26)37-36(43)40(31)19-18-39-20-24(2)46-25(3)21-39/h5-17,22,24-25H,18-21H2,1-4H3,(H,37,43)/t24-,25+
InChIKeyGBSSTBMSVVGAQJ-PLQXJYEYSA-N
MW667.79 g/mol
LogP5.10
Rot. Bonds8

About 3-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethyl]-6-[6-methyl-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[2,3-c]pyridin-4-yl]-7-phenoxy-1H-benzimidazol-2-one

3-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethyl]-6-[6-methyl-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[2,3-c]pyridin-4-yl]-7-phenoxy-1H-benzimidazol-2-one (PubChem CID 118093968) has the molecular formula C36H37N5O6S and a molecular weight of 667.79 g/mol. Its IUPAC name is 3-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethyl]-6-[6-methyl-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[2,3-c]pyridin-4-yl]-7-phenoxy-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethyl]-6-[6-methyl-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[2,3-c]pyridin-4-yl]-7-phenoxy-1H-benzimidazol-2-one
PubChem CID118093968
Molecular FormulaC36H37N5O6S
Molecular Weight667.79 g/mol
Exact Mass667.25
IUPAC Name3-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethyl]-6-[6-methyl-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[2,3-c]pyridin-4-yl]-7-phenoxy-1H-benzimidazol-2-one
SMILESCc1ccc(S(=O)(=O)n2ccc3c(-c4ccc5c([nH]c(=O)n5CCN5C[C@@H](C)O[C@@H](C)C5)c4Oc4ccccc4)cn(C)c(=O)c32)cc1
InChIInChI=1S/C36H37N5O6S/c1-23-10-12-27(13-11-23)48(44,45)41-17-16-28-30(22-38(4)35(42)33(28)41)29-14-15-31-32(34(29)47-26-8-6-5-7-9-26)37-36(43)40(31)19-18-39-20-24(2)46-25(3)21-39/h5-17,22,24-25H,18-21H2,1-4H3,(H,37,43)/t24-,25+
InChIKeyGBSSTBMSVVGAQJ-PLQXJYEYSA-N
XLogP5.10
TPSA120.56 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.79
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 3-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethyl]-6-[6-methyl-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[2,3-c]pyridin-4-yl]-7-phenoxy-1H-benzimidazol-2-one with MolForge

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Related Compounds

4-[2-(aminomethyl)-1-methyl-4-phenoxybenzimidazol-5-yl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one
CID 118093846
7-ethylsulfanyl-3-methyl-6-[6-methyl-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[2,3-c]pyridin-4-yl]-1H-benzimidazol-2-one
CID 118093904
4-[2-(benzylamino)-1-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethyl]-4-phenoxybenzimidazol-5-yl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one;2,2,2-trifluoroacetic acid
CID 118093958
6-methyl-1-(4-methylphenyl)sulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-c]pyridin-7-one
CID 86721062
4-[5-(2-hydroxypropan-2-yl)-2-[2-oxo-5-[3-(piperidin-4-ylmethyl)azetidin-1-yl]-1-pyridinyl]phenyl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one
CID 171082798
4-[2-cyclobutyloxy-5-[(4-methoxyphenyl)methoxy]phenyl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one
CID 155234551
methyl 3-[6-methyl-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[2,3-c]pyridin-4-yl]-4-[3-(2-piperidin-4-yloxyethoxy)phenoxy]benzoate
CID 171083251
6-methyl-1-(4-methylphenyl)sulfonyl-4-[6-[4-(2-morpholin-4-ylethoxy)phenyl]quinolin-2-yl]pyrrolo[2,3-c]pyridin-7-one
CID 163547694
1-[3-[6-methyl-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[2,3-c]pyridin-4-yl]phenyl]ethanesulfonamide
CID 175923260
4-[2-[4-[4-[2-[(2R)-2,4-dimethyl-3-oxopiperazin-1-yl]ethoxy]phenyl]piperidin-1-yl]pyrimidin-5-yl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one
CID 163609698
4-[5-(2-hydroxypropan-2-yl)-2-[(6-piperidin-4-yloxy-3-pyridinyl)oxy]phenyl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one
CID 171082693
4-[5-ethylsulfonyl-2-[5-(2-piperidin-4-ylethyl)pyrazin-2-yl]oxyphenyl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one
CID 171082673

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethyl]-6-[6-methyl-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[2,3-c]pyridin-4-yl]-7-phenoxy-1H-benzimidazol-2-one?
The IUPAC name of 3-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethyl]-6-[6-methyl-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[2,3-c]pyridin-4-yl]-7-phenoxy-1H-benzimidazol-2-one (CID 118093968) is 3-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethyl]-6-[6-methyl-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[2,3-c]pyridin-4-yl]-7-phenoxy-1H-benzimidazol-2-one.
What is the SMILES notation for 3-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethyl]-6-[6-methyl-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[2,3-c]pyridin-4-yl]-7-phenoxy-1H-benzimidazol-2-one?
The canonical SMILES for 3-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethyl]-6-[6-methyl-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[2,3-c]pyridin-4-yl]-7-phenoxy-1H-benzimidazol-2-one is Cc1ccc(S(=O)(=O)n2ccc3c(-c4ccc5c([nH]c(=O)n5CCN5C[C@@H](C)O[C@@H](C)C5)c4Oc4ccccc4)cn(C)c(=O)c32)cc1.
What is the InChIKey of 3-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethyl]-6-[6-methyl-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[2,3-c]pyridin-4-yl]-7-phenoxy-1H-benzimidazol-2-one?
The InChIKey is GBSSTBMSVVGAQJ-PLQXJYEYSA-N. The full InChI is InChI=1S/C36H37N5O6S/c1-23-10-12-27(13-11-23)48(44,45)41-17-16-28-30(22-38(4)35(42)33(28)41)29-14-15-31-32(34(29)47-26-8-6-5-7-9-26)37-36(43)40(31)19-18-39-20-24(2)46-25(3)21-39/h5-17,22,24-25H,18-21H2,1-4H3,(H,37,43)/t24-,25+.
What are the key properties of 3-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethyl]-6-[6-methyl-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[2,3-c]pyridin-4-yl]-7-phenoxy-1H-benzimidazol-2-one?
3-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethyl]-6-[6-methyl-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[2,3-c]pyridin-4-yl]-7-phenoxy-1H-benzimidazol-2-one has a molecular weight of 667.79 g/mol, XLogP of 5.10, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethyl]-6-[6-methyl-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[2,3-c]pyridin-4-yl]-7-phenoxy-1H-benzimidazol-2-one is sourced from PubChem (CID 118093968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).