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

C43H49N3O8S2 — CID 171082136

IUPACtert-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
SMILESCc1ccc(S(=O)(=O)n2ccc3c(-c4cc(C5CCCS5(=O)=O)ccc4Oc4ccc(CCC5CCN(C(=O)OC(C)(C)C)CC5)cc4)cn(C)c(=O)c32)cc1
InChIInChI=1S/C43H49N3O8S2/c1-29-8-17-34(18-9-29)56(51,52)46-25-22-35-37(28-44(5)41(47)40(35)46)36-27-32(39-7-6-26-55(39,49)50)14-19-38(36)53-33-15-12-30(13-16-33)10-11-31-20-23-45(24-21-31)42(48)54-43(2,3)4/h8-9,12-19,22,25,27-28,31,39H,6-7,10-11,20-21,23-24,26H2,1-5H3
InChIKeyXQIFOVDXQHVNLJ-UHFFFAOYSA-N
MW800.01 g/mol
LogP8.17
Rot. Bonds9

About 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

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 (PubChem CID 171082136) has the molecular formula C43H49N3O8S2 and a molecular weight of 800.01 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID171082136
Molecular FormulaC43H49N3O8S2
Molecular Weight800.01 g/mol
Exact Mass799.30
IUPAC Nametert-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
SMILESCc1ccc(S(=O)(=O)n2ccc3c(-c4cc(C5CCCS5(=O)=O)ccc4Oc4ccc(CCC5CCN(C(=O)OC(C)(C)C)CC5)cc4)cn(C)c(=O)c32)cc1
InChIInChI=1S/C43H49N3O8S2/c1-29-8-17-34(18-9-29)56(51,52)46-25-22-35-37(28-44(5)41(47)40(35)46)36-27-32(39-7-6-26-55(39,49)50)14-19-38(36)53-33-15-12-30(13-16-33)10-11-31-20-23-45(24-21-31)42(48)54-43(2,3)4/h8-9,12-19,22,25,27-28,31,39H,6-7,10-11,20-21,23-24,26H2,1-5H3
InChIKeyXQIFOVDXQHVNLJ-UHFFFAOYSA-N
XLogP8.17
TPSA133.98 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500800.01
LogP ≤ 58.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Related Compounds

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
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
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-[4-[4-amino-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]phenyl]ethyl]piperidine-1-carboxylate;ethane;methane;methanol
CID 171082006
tert-butyl 4-[[3-[4-(1,1-dioxothiolan-2-yl)-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]cyclobutyl]oxymethyl]piperidine-1-carboxylate
CID 171081983
tert-butyl 4-[2-[4-[4-(3-chloropropylsulfonylamino)-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]phenyl]ethyl]piperidine-1-carboxylate
CID 171081994
tert-butyl 4-[2-(4-methylphenyl)ethyl]piperidine-1-carboxylate
CID 65142715
4-[2-cyclobutyloxy-5-[(4-methoxyphenyl)methoxy]phenyl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one
CID 155234551
tert-butyl 2-[5-[6-methyl-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[2,3-c]pyridin-4-yl]-2-pyridinyl]-2,8-diazaspiro[4.5]decane-8-carboxylate
CID 164705168
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-[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
tert-butyl 4-[2-[4-[4-(ethylsulfonylmethyl)-2-(6-methyl-7-oxo-3a,7a-dihydro-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]phenyl]ethyl]piperidine-1-carboxylate
CID 174327941

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(S(=O)(=O)n2ccc3c(-c4cc(C5CCCS5(=O)=O)ccc4Oc4ccc(CCC5CCN(C(=O)OC(C)(C)C)CC5)cc4)cn(C)c(=O)c32)cc1.
What is the InChIKey of 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?
The InChIKey is XQIFOVDXQHVNLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H49N3O8S2/c1-29-8-17-34(18-9-29)56(51,52)46-25-22-35-37(28-44(5)41(47)40(35)46)36-27-32(39-7-6-26-55(39,49)50)14-19-38(36)53-33-15-12-30(13-16-33)10-11-31-20-23-45(24-21-31)42(48)54-43(2,3)4/h8-9,12-19,22,25,27-28,31,39H,6-7,10-11,20-21,23-24,26H2,1-5H3.
What are the key properties of 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?
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 has a molecular weight of 800.01 g/mol, XLogP of 8.17, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171082136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).