4-[2-cyclobutyloxy-5-[(4-methoxyphenyl)methoxy]phenyl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one

C33H32N2O6S — CID 155234551

IUPAC4-[2-cyclobutyloxy-5-[(4-methoxyphenyl)methoxy]phenyl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one
SMILESCOc1ccc(COc2ccc(OC3CCC3)c(-c3cn(C)c(=O)c4c3ccn4S(=O)(=O)c3ccc(C)cc3)c2)cc1
InChIInChI=1S/C33H32N2O6S/c1-22-7-14-27(15-8-22)42(37,38)35-18-17-28-30(20-34(2)33(36)32(28)35)29-19-26(13-16-31(29)41-25-5-4-6-25)40-21-23-9-11-24(39-3)12-10-23/h7-20,25H,4-6,21H2,1-3H3
InChIKeyCPHULRTUVMRURM-UHFFFAOYSA-N
MW584.69 g/mol
LogP6.07
Rot. Bonds9

About 4-[2-cyclobutyloxy-5-[(4-methoxyphenyl)methoxy]phenyl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one

4-[2-cyclobutyloxy-5-[(4-methoxyphenyl)methoxy]phenyl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one (PubChem CID 155234551) has the molecular formula C33H32N2O6S and a molecular weight of 584.69 g/mol. Its IUPAC name is 4-[2-cyclobutyloxy-5-[(4-methoxyphenyl)methoxy]phenyl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one.

Molecular Properties

Compound Name4-[2-cyclobutyloxy-5-[(4-methoxyphenyl)methoxy]phenyl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one
PubChem CID155234551
Molecular FormulaC33H32N2O6S
Molecular Weight584.69 g/mol
Exact Mass584.20
IUPAC Name4-[2-cyclobutyloxy-5-[(4-methoxyphenyl)methoxy]phenyl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one
SMILESCOc1ccc(COc2ccc(OC3CCC3)c(-c3cn(C)c(=O)c4c3ccn4S(=O)(=O)c3ccc(C)cc3)c2)cc1
InChIInChI=1S/C33H32N2O6S/c1-22-7-14-27(15-8-22)42(37,38)35-18-17-28-30(20-34(2)33(36)32(28)35)29-19-26(13-16-31(29)41-25-5-4-6-25)40-21-23-9-11-24(39-3)12-10-23/h7-20,25H,4-6,21H2,1-3H3
InChIKeyCPHULRTUVMRURM-UHFFFAOYSA-N
XLogP6.07
TPSA88.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.69
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

4-[2-cyclohexyloxy-5-[(4-methoxyphenyl)methoxy]phenyl]-2-methyl-7H-cyclopenta[c]pyridin-1-one
CID 165100828
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
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
tert-butyl 4-[2-[4-[4-(1,1-dioxothiolan-2-yl)-2-[6-methyl-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[2,3-c]pyridin-4-yl]phenoxy]phenyl]ethyl]piperidine-1-carboxylate
CID 171082136
tert-butyl 2-[3-[4-ethylsulfonyl-2-[6-methyl-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[2,3-c]pyridin-4-yl]phenoxy]cyclobutyl]oxy-7-azaspiro[3.5]nonane-7-carboxylate
CID 171083075
tert-butyl 4-[2-[3-[4-methoxycarbonyl-2-[6-methyl-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[2,3-c]pyridin-4-yl]phenoxy]phenoxy]ethoxy]piperidine-1-carboxylate
CID 171083446
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
4-(2-cyclohexyloxy-5-ethylsulfonylphenyl)-2-methylisoquinolin-1-one
CID 144832847
tert-butyl 4-[5-cyclopropyl-5-[4-ethylsulfonyl-2-[6-methyl-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[2,3-c]pyridin-4-yl]phenoxy]pentyl]piperazine-1-carboxylate
CID 171083245
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
6-methyl-1-(4-methylphenyl)sulfonyl-4-[5-(methylsulfonylmethyl)-2-[[2-(pyridin-2-ylmethoxy)phenyl]methylamino]phenyl]pyrrolo[2,3-c]pyridin-7-one
CID 118863160
4-[2-[4-[2-[(2R)-2,4-dimethyl-5-oxopiperazin-1-yl]ethoxy]phenyl]quinolin-6-yl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one
CID 164705159

Frequently Asked Questions

What is the IUPAC name of 4-[2-cyclobutyloxy-5-[(4-methoxyphenyl)methoxy]phenyl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one?
The IUPAC name of 4-[2-cyclobutyloxy-5-[(4-methoxyphenyl)methoxy]phenyl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one (CID 155234551) is 4-[2-cyclobutyloxy-5-[(4-methoxyphenyl)methoxy]phenyl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one.
What is the SMILES notation for 4-[2-cyclobutyloxy-5-[(4-methoxyphenyl)methoxy]phenyl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one?
The canonical SMILES for 4-[2-cyclobutyloxy-5-[(4-methoxyphenyl)methoxy]phenyl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one is COc1ccc(COc2ccc(OC3CCC3)c(-c3cn(C)c(=O)c4c3ccn4S(=O)(=O)c3ccc(C)cc3)c2)cc1.
What is the InChIKey of 4-[2-cyclobutyloxy-5-[(4-methoxyphenyl)methoxy]phenyl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one?
The InChIKey is CPHULRTUVMRURM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32N2O6S/c1-22-7-14-27(15-8-22)42(37,38)35-18-17-28-30(20-34(2)33(36)32(28)35)29-19-26(13-16-31(29)41-25-5-4-6-25)40-21-23-9-11-24(39-3)12-10-23/h7-20,25H,4-6,21H2,1-3H3.
What are the key properties of 4-[2-cyclobutyloxy-5-[(4-methoxyphenyl)methoxy]phenyl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one?
4-[2-cyclobutyloxy-5-[(4-methoxyphenyl)methoxy]phenyl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one has a molecular weight of 584.69 g/mol, XLogP of 6.07, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-cyclobutyloxy-5-[(4-methoxyphenyl)methoxy]phenyl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one is sourced from PubChem (CID 155234551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).