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

C35H45N5O8S2 — CID 171083393

IUPACtert-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
SMILESCCSNc1ccc(Oc2cccc(OCCOC3CCN(C(=O)OC(C)(C)C)CC3)n2)c(-c2cn(C)c(=O)c3c2ccn3S(=O)(=O)CC)c1
InChIInChI=1S/C35H45N5O8S2/c1-7-49-37-24-12-13-29(27(22-24)28-23-38(6)33(41)32-26(28)16-19-40(32)50(43,44)8-2)47-31-11-9-10-30(36-31)46-21-20-45-25-14-17-39(18-15-25)34(42)48-35(3,4)5/h9-13,16,19,22-23,25,37H,7-8,14-15,17-18,20-21H2,1-6H3
InChIKeyRZBOPPQSCKTMKI-UHFFFAOYSA-N
MW727.91 g/mol
LogP6.27
Rot. Bonds13

About 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

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 (PubChem CID 171083393) has the molecular formula C35H45N5O8S2 and a molecular weight of 727.91 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID171083393
Molecular FormulaC35H45N5O8S2
Molecular Weight727.91 g/mol
Exact Mass727.27
IUPAC Nametert-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
SMILESCCSNc1ccc(Oc2cccc(OCCOC3CCN(C(=O)OC(C)(C)C)CC3)n2)c(-c2cn(C)c(=O)c3c2ccn3S(=O)(=O)CC)c1
InChIInChI=1S/C35H45N5O8S2/c1-7-49-37-24-12-13-29(27(22-24)28-23-38(6)33(41)32-26(28)16-19-40(32)50(43,44)8-2)47-31-11-9-10-30(36-31)46-21-20-45-25-14-17-39(18-15-25)34(42)48-35(3,4)5/h9-13,16,19,22-23,25,37H,7-8,14-15,17-18,20-21H2,1-6H3
InChIKeyRZBOPPQSCKTMKI-UHFFFAOYSA-N
XLogP6.27
TPSA143.22 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500727.91
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 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 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
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
methyl 5-[4-[2-[3-[4-amino-2-(1-iodosulfanyl-6-methyl-7-oxopyrrolo[2,3-c]pyridin-4-yl)phenoxy]phenoxy]ethoxy]piperidin-1-yl]pyrimidine-2-carboxylate
CID 171082777
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-(2-hydroxy-1,3-dioxoisoindol-5-yl)oxyethoxy]piperidine-1-carboxylate
CID 135242997
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-[(E,2S)-3-(ethylsulfonylmethyl)-3-methyl-5-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)pent-4-en-2-yl]oxyphenoxy]ethoxy]piperidine-1-carboxylate
CID 174327786
tert-butyl 4-[2-(2-fluoro-3-hydroxyphenoxy)ethoxy]piperidine-1-carboxylate
CID 171083364
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 4-[4-[2-[3-[4-amino-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]phenyl]propan-2-yloxy]-2-methylbutan-2-yl]oxypiperidine-1-carboxylate
CID 171082456
tert-butyl 4-[2-[[5-(2-chloro-7-methylpyrrolo[2,3-d]pyrimidin-4-yl)-3-methyl-2-pyridinyl]oxy]ethoxy]piperidine-1-carboxylate
CID 118053159
tert-butyl 4-(cyclobutyloxymethyl)piperidine-1-carboxylate;ethane;[4-[5-(ethylsulfanylmethyl)-2-hydroxyphenyl]-6-methyl-7-oxopyrrolo[2,3-c]pyridin-1-yl]sulfanyl hypoiodite
CID 171082020

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCSNc1ccc(Oc2cccc(OCCOC3CCN(C(=O)OC(C)(C)C)CC3)n2)c(-c2cn(C)c(=O)c3c2ccn3S(=O)(=O)CC)c1.
What is the InChIKey of 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?
The InChIKey is RZBOPPQSCKTMKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H45N5O8S2/c1-7-49-37-24-12-13-29(27(22-24)28-23-38(6)33(41)32-26(28)16-19-40(32)50(43,44)8-2)47-31-11-9-10-30(36-31)46-21-20-45-25-14-17-39(18-15-25)34(42)48-35(3,4)5/h9-13,16,19,22-23,25,37H,7-8,14-15,17-18,20-21H2,1-6H3.
What are the key properties of 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?
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 has a molecular weight of 727.91 g/mol, XLogP of 6.27, 13 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171083393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).