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

C40H49N3O9S2 — CID 171083075

IUPACtert-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
SMILESCCS(=O)(=O)c1ccc(OC2CC(OC3CC4(CCN(C(=O)OC(C)(C)C)CC4)C3)C2)c(-c2cn(C)c(=O)c3c2ccn3S(=O)(=O)c2ccc(C)cc2)c1
InChIInChI=1S/C40H49N3O9S2/c1-7-53(46,47)31-12-13-35(51-28-20-27(21-28)50-29-23-40(24-29)15-18-42(19-16-40)38(45)52-39(3,4)5)33(22-31)34-25-41(6)37(44)36-32(34)14-17-43(36)54(48,49)30-10-8-26(2)9-11-30/h8-14,17,22,25,27-29H,7,15-16,18-21,23-24H2,1-6H3
InChIKeyBYYHGBUJZNFGQC-UHFFFAOYSA-N
MW779.98 g/mol
LogP6.45
Rot. Bonds9

About 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

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 (PubChem CID 171083075) has the molecular formula C40H49N3O9S2 and a molecular weight of 779.98 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID171083075
Molecular FormulaC40H49N3O9S2
Molecular Weight779.98 g/mol
Exact Mass779.29
IUPAC Nametert-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
SMILESCCS(=O)(=O)c1ccc(OC2CC(OC3CC4(CCN(C(=O)OC(C)(C)C)CC4)C3)C2)c(-c2cn(C)c(=O)c3c2ccn3S(=O)(=O)c2ccc(C)cc2)c1
InChIInChI=1S/C40H49N3O9S2/c1-7-53(46,47)31-12-13-35(51-28-20-27(21-28)50-29-23-40(24-29)15-18-42(19-16-40)38(45)52-39(3,4)5)33(22-31)34-25-41(6)37(44)36-32(34)14-17-43(36)54(48,49)30-10-8-26(2)9-11-30/h8-14,17,22,25,27-29H,7,15-16,18-21,23-24H2,1-6H3
InChIKeyBYYHGBUJZNFGQC-UHFFFAOYSA-N
XLogP6.45
TPSA143.21 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500779.98
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze 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 with MolForge

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Related Compounds

tert-butyl 2-[3-[4-ethylsulfonyl-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]cyclobutyl]oxy-7-azaspiro[3.5]nonane-7-carboxylate
CID 171082833
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-[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
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 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
tert-butyl N-[[3-[4-ethylsulfonyl-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]cyclobutyl]oxymethyl]-N-propylcarbamate
CID 171083453
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-[[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
4-[2-[3-[2-(2,7-diazaspiro[4.4]nonan-2-yl)ethyl]cyclobutyl]oxy-5-ethylsulfonylphenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one
CID 171082861
4-[2-[2-fluoro-3-(3-piperazin-1-ylazetidin-1-yl)phenoxy]-5-(2-hydroxypropan-2-yl)phenyl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one
CID 171083259
tert-butyl 4-[2-[[6-[4-(ethylsulfanylamino)-2-(1-ethylsulfonyl-6-methyl-7-oxopyrrolo[2,3-c]pyridin-4-yl)phenoxy]-2-pyridinyl]oxy]ethoxy]piperidine-1-carboxylate
CID 171083393

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCS(=O)(=O)c1ccc(OC2CC(OC3CC4(CCN(C(=O)OC(C)(C)C)CC4)C3)C2)c(-c2cn(C)c(=O)c3c2ccn3S(=O)(=O)c2ccc(C)cc2)c1.
What is the InChIKey of 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?
The InChIKey is BYYHGBUJZNFGQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H49N3O9S2/c1-7-53(46,47)31-12-13-35(51-28-20-27(21-28)50-29-23-40(24-29)15-18-42(19-16-40)38(45)52-39(3,4)5)33(22-31)34-25-41(6)37(44)36-32(34)14-17-43(36)54(48,49)30-10-8-26(2)9-11-30/h8-14,17,22,25,27-29H,7,15-16,18-21,23-24H2,1-6H3.
What are the key properties of 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?
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 has a molecular weight of 779.98 g/mol, XLogP of 6.45, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171083075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).