tert-butyl N-[[3-[4-ethylsulfonyl-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]cyclobutyl]oxymethyl]-N-propylcarbamate

C29H39N3O7S — CID 171083453

IUPACtert-butyl N-[[3-[4-ethylsulfonyl-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]cyclobutyl]oxymethyl]-N-propylcarbamate
SMILESCCCN(COC1CC(Oc2ccc(S(=O)(=O)CC)cc2-c2cn(C)c(=O)c3[nH]ccc23)C1)C(=O)OC(C)(C)C
InChIInChI=1S/C29H39N3O7S/c1-7-13-32(28(34)39-29(3,4)5)18-37-19-14-20(15-19)38-25-10-9-21(40(35,36)8-2)16-23(25)24-17-31(6)27(33)26-22(24)11-12-30-26/h9-12,16-17,19-20,30H,7-8,13-15,18H2,1-6H3
InChIKeyHUYJIVIKCRWLRZ-UHFFFAOYSA-N
MW573.71 g/mol
LogP4.86
Rot. Bonds10

About tert-butyl N-[[3-[4-ethylsulfonyl-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]cyclobutyl]oxymethyl]-N-propylcarbamate

tert-butyl N-[[3-[4-ethylsulfonyl-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]cyclobutyl]oxymethyl]-N-propylcarbamate (PubChem CID 171083453) has the molecular formula C29H39N3O7S and a molecular weight of 573.71 g/mol. Its IUPAC name is tert-butyl N-[[3-[4-ethylsulfonyl-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]cyclobutyl]oxymethyl]-N-propylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[[3-[4-ethylsulfonyl-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]cyclobutyl]oxymethyl]-N-propylcarbamate
PubChem CID171083453
Molecular FormulaC29H39N3O7S
Molecular Weight573.71 g/mol
Exact Mass573.25
IUPAC Nametert-butyl N-[[3-[4-ethylsulfonyl-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]cyclobutyl]oxymethyl]-N-propylcarbamate
SMILESCCCN(COC1CC(Oc2ccc(S(=O)(=O)CC)cc2-c2cn(C)c(=O)c3[nH]ccc23)C1)C(=O)OC(C)(C)C
InChIInChI=1S/C29H39N3O7S/c1-7-13-32(28(34)39-29(3,4)5)18-37-19-14-20(15-19)38-25-10-9-21(40(35,36)8-2)16-23(25)24-17-31(6)27(33)26-22(24)11-12-30-26/h9-12,16-17,19-20,30H,7-8,13-15,18H2,1-6H3
InChIKeyHUYJIVIKCRWLRZ-UHFFFAOYSA-N
XLogP4.86
TPSA119.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.71
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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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
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
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-(5-ethylsulfonyl-2-piperidin-1-ylphenyl)-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one
CID 146326626
4-(5-ethylsulfonyl-2-morpholin-4-ylphenyl)-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one
CID 146326625
4-(2-cyclohexyloxy-5-ethylsulfonylphenyl)-2-methylisoquinolin-1-one
CID 144832847
4-[5-(cyclobutylsulfonimidoyl)-2-(4,4-difluorocyclohexyl)oxyphenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one
CID 135227134
N-[3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-(oxolan-3-yloxy)phenyl]propane-1-sulfonamide
CID 71617106
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
4-[5-(cyclobutylsulfonimidoyl)-2-(cyclopropylmethoxy)phenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one
CID 135227042
4-[2-[(1-amino-4-tricyclo[4.3.1.13,8]undecanyl)oxy]-5-methylsulfonylphenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one
CID 139550478
tert-butyl N-[2-[3-[4-amino-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]phenoxy]ethyl]-N-methylcarbamate
CID 171083028

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[3-[4-ethylsulfonyl-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]cyclobutyl]oxymethyl]-N-propylcarbamate?
The IUPAC name of 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) is tert-butyl N-[[3-[4-ethylsulfonyl-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]cyclobutyl]oxymethyl]-N-propylcarbamate.
What is the SMILES notation for tert-butyl N-[[3-[4-ethylsulfonyl-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]cyclobutyl]oxymethyl]-N-propylcarbamate?
The canonical SMILES for tert-butyl N-[[3-[4-ethylsulfonyl-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]cyclobutyl]oxymethyl]-N-propylcarbamate is CCCN(COC1CC(Oc2ccc(S(=O)(=O)CC)cc2-c2cn(C)c(=O)c3[nH]ccc23)C1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[[3-[4-ethylsulfonyl-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]cyclobutyl]oxymethyl]-N-propylcarbamate?
The InChIKey is HUYJIVIKCRWLRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N3O7S/c1-7-13-32(28(34)39-29(3,4)5)18-37-19-14-20(15-19)38-25-10-9-21(40(35,36)8-2)16-23(25)24-17-31(6)27(33)26-22(24)11-12-30-26/h9-12,16-17,19-20,30H,7-8,13-15,18H2,1-6H3.
What are the key properties of tert-butyl N-[[3-[4-ethylsulfonyl-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]cyclobutyl]oxymethyl]-N-propylcarbamate?
tert-butyl N-[[3-[4-ethylsulfonyl-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]cyclobutyl]oxymethyl]-N-propylcarbamate has a molecular weight of 573.71 g/mol, XLogP of 4.86, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[3-[4-ethylsulfonyl-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]cyclobutyl]oxymethyl]-N-propylcarbamate is sourced from PubChem (CID 171083453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).