tert-butyl N-[4-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]methylcarbamoyl]-1-bicyclo[2.2.2]octanyl]carbamate;5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazine-2-carbaldehyde

C42H46N8O8S2 — CID 158200266

IUPACtert-butyl N-[4-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]methylcarbamoyl]-1-bicyclo[2.2.2]octanyl]carbamate;5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazine-2-carbaldehyde
SMILESCc1ccc(S(=O)(=O)n2ccc3nc(C=O)cnc32)cc1.Cc1ccc(S(=O)(=O)n2ccc3nc(CNC(=O)C45CCC(NC(=O)OC(C)(C)C)(CC4)CC5)cnc32)cc1
InChIInChI=1S/C28H35N5O5S.C14H11N3O3S/c1-19-5-7-21(8-6-19)39(36,37)33-16-9-22-23(33)29-17-20(31-22)18-30-24(34)27-10-13-28(14-11-27,15-12-27)32-25(35)38-26(2,3)4;1-10-2-4-12(5-3-10)21(19,20)17-7-6-13-14(17)15-8-11(9-18)16-13/h5-9,16-17H,10-15,18H2,1-4H3,(H,30,34)(H,32,35);2-9H,1H3
InChIKeyGAVOGCLHGTXODA-UHFFFAOYSA-N
MW855.01 g/mol
LogP6.00
Rot. Bonds9

About tert-butyl N-[4-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]methylcarbamoyl]-1-bicyclo[2.2.2]octanyl]carbamate;5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazine-2-carbaldehyde

tert-butyl N-[4-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]methylcarbamoyl]-1-bicyclo[2.2.2]octanyl]carbamate;5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazine-2-carbaldehyde (PubChem CID 158200266) has the molecular formula C42H46N8O8S2 and a molecular weight of 855.01 g/mol. Its IUPAC name is tert-butyl N-[4-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]methylcarbamoyl]-1-bicyclo[2.2.2]octanyl]carbamate;5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazine-2-carbaldehyde.

Molecular Properties

Compound Nametert-butyl N-[4-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]methylcarbamoyl]-1-bicyclo[2.2.2]octanyl]carbamate;5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazine-2-carbaldehyde
PubChem CID158200266
Molecular FormulaC42H46N8O8S2
Molecular Weight855.01 g/mol
Exact Mass854.29
IUPAC Nametert-butyl N-[4-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]methylcarbamoyl]-1-bicyclo[2.2.2]octanyl]carbamate;5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazine-2-carbaldehyde
SMILESCc1ccc(S(=O)(=O)n2ccc3nc(C=O)cnc32)cc1.Cc1ccc(S(=O)(=O)n2ccc3nc(CNC(=O)C45CCC(NC(=O)OC(C)(C)C)(CC4)CC5)cnc32)cc1
InChIInChI=1S/C28H35N5O5S.C14H11N3O3S/c1-19-5-7-21(8-6-19)39(36,37)33-16-9-22-23(33)29-17-20(31-22)18-30-24(34)27-10-13-28(14-11-27,15-12-27)32-25(35)38-26(2,3)4;1-10-2-4-12(5-3-10)21(19,20)17-7-6-13-14(17)15-8-11(9-18)16-13/h5-9,16-17H,10-15,18H2,1-4H3,(H,30,34)(H,32,35);2-9H,1H3
InChIKeyGAVOGCLHGTXODA-UHFFFAOYSA-N
XLogP6.00
TPSA214.20 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500855.01
LogP ≤ 56.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze tert-butyl N-[4-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]methylcarbamoyl]-1-bicyclo[2.2.2]octanyl]carbamate;5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazine-2-carbaldehyde with MolForge

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Related Compounds

tert-butyl 4-(6-tosyl-6H-imidazo[1,5-a]pyrrolo[2,3-e]pyrazin-1-yl)bicyclo[2.2.2]octan-1-ylcarbamate
CID 58009897
tert-butyl 4-(2-(5-tosyl-5H-pyrrolo[2,3-b]pyrazin-2-yl)hydrazinecarbonyl)-bicyclo[2.2.2]octan-1-ylcarbamate
CID 58009918
tert-butyl-4-((5-tosyl-5H-pyrrolo[2,3-b]pyrazin-2-yl)methylcarbamoyl)bicyclo[2.2.2]octan-1-ylcarbamate
CID 58010034
[4-[[5-(4-Methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]methylcarbamoyl]-1-bicyclo[2.2.2]octanyl]carbamic acid
CID 69011150
[4-[Methyl-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]carbamoyl]-1-bicyclo[2.2.2]octanyl]carbamic acid
CID 69011151
Tert-butyl-[4-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]methylcarbamoyl]-1-bicyclo[2.2.2]octanyl]carbamic acid
CID 69012471
tert-butyl N-[4-[methyl-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]carbamoyl]-1-bicyclo[2.2.2]octanyl]carbamate
CID 69012566
tert-butyl N-[4-[[3-amino-6-[1-(4-methylphenyl)sulfonyl-5-(pyridin-3-ylmethylcarbamoyl)pyrrolo[2,3-b]pyridin-3-yl]quinolin-4-yl]amino]cyclohexyl]carbamate
CID 135145732
tert-butyl N-[5-[4-[[2-[[benzyl-[3-methyl-4-[2-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]acetyl]cyclopentyl]amino]methyl]phenyl]methyl]phenyl]sulfonylpyrrolo[2,3-b]pyrazin-2-yl]-N-[2-[4-(dibenzylamino)-2-methylcyclopentyl]-2-oxoethyl]carbamate
CID 137466172
tert-butyl N-[4-[[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]carbamoyl]-1-bicyclo[2.2.2]octanyl]carbamate;[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]hydrazine;4-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[2.2.2]octane-1-carboxylic acid
CID 157060192
(E)-1-cyclohexyl-3-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]prop-2-en-1-one;5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazine-2-carbaldehyde
CID 157537562
tert-butyl N-[4-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]methylcarbamoyl]-1-bicyclo[2.2.2]octanyl]carbamate;tert-butyl 2-[4-[5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-1-bicyclo[2.2.2]octanyl]acetate
CID 157632661

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]methylcarbamoyl]-1-bicyclo[2.2.2]octanyl]carbamate;5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazine-2-carbaldehyde?
The IUPAC name of tert-butyl N-[4-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]methylcarbamoyl]-1-bicyclo[2.2.2]octanyl]carbamate;5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazine-2-carbaldehyde (CID 158200266) is tert-butyl N-[4-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]methylcarbamoyl]-1-bicyclo[2.2.2]octanyl]carbamate;5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazine-2-carbaldehyde.
What is the SMILES notation for tert-butyl N-[4-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]methylcarbamoyl]-1-bicyclo[2.2.2]octanyl]carbamate;5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazine-2-carbaldehyde?
The canonical SMILES for tert-butyl N-[4-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]methylcarbamoyl]-1-bicyclo[2.2.2]octanyl]carbamate;5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazine-2-carbaldehyde is Cc1ccc(S(=O)(=O)n2ccc3nc(C=O)cnc32)cc1.Cc1ccc(S(=O)(=O)n2ccc3nc(CNC(=O)C45CCC(NC(=O)OC(C)(C)C)(CC4)CC5)cnc32)cc1.
What is the InChIKey of tert-butyl N-[4-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]methylcarbamoyl]-1-bicyclo[2.2.2]octanyl]carbamate;5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazine-2-carbaldehyde?
The InChIKey is GAVOGCLHGTXODA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N5O5S.C14H11N3O3S/c1-19-5-7-21(8-6-19)39(36,37)33-16-9-22-23(33)29-17-20(31-22)18-30-24(34)27-10-13-28(14-11-27,15-12-27)32-25(35)38-26(2,3)4;1-10-2-4-12(5-3-10)21(19,20)17-7-6-13-14(17)15-8-11(9-18)16-13/h5-9,16-17H,10-15,18H2,1-4H3,(H,30,34)(H,32,35);2-9H,1H3.
What are the key properties of tert-butyl N-[4-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]methylcarbamoyl]-1-bicyclo[2.2.2]octanyl]carbamate;5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazine-2-carbaldehyde?
tert-butyl N-[4-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]methylcarbamoyl]-1-bicyclo[2.2.2]octanyl]carbamate;5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazine-2-carbaldehyde has a molecular weight of 855.01 g/mol, XLogP of 6.00, 9 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]methylcarbamoyl]-1-bicyclo[2.2.2]octanyl]carbamate;5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazine-2-carbaldehyde is sourced from PubChem (CID 158200266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).