tert-butyl N-[4-[methyl-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]carbamoyl]-1-bicyclo[2.2.2]octanyl]carbamate

C28H35N5O5S — CID 69012566

IUPACtert-butyl N-[4-[methyl-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]carbamoyl]-1-bicyclo[2.2.2]octanyl]carbamate
SMILESCc1ccc(S(=O)(=O)n2ccc3nc(N(C)C(=O)C45CCC(NC(=O)OC(C)(C)C)(CC4)CC5)cnc32)cc1
InChIInChI=1S/C28H35N5O5S/c1-19-6-8-20(9-7-19)39(36,37)33-17-10-21-23(33)29-18-22(30-21)32(5)24(34)27-11-14-28(15-12-27,16-13-27)31-25(35)38-26(2,3)4/h6-10,17-18H,11-16H2,1-5H3,(H,31,35)
InChIKeyZBLNMVLTLXFIRH-UHFFFAOYSA-N
MW553.69 g/mol
LogP4.56
Rot. Bonds5

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

tert-butyl N-[4-[methyl-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]carbamoyl]-1-bicyclo[2.2.2]octanyl]carbamate (PubChem CID 69012566) has the molecular formula C28H35N5O5S and a molecular weight of 553.69 g/mol. Its IUPAC name is tert-butyl N-[4-[methyl-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]carbamoyl]-1-bicyclo[2.2.2]octanyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[methyl-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]carbamoyl]-1-bicyclo[2.2.2]octanyl]carbamate
PubChem CID69012566
Molecular FormulaC28H35N5O5S
Molecular Weight553.69 g/mol
Exact Mass553.24
IUPAC Nametert-butyl N-[4-[methyl-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]carbamoyl]-1-bicyclo[2.2.2]octanyl]carbamate
SMILESCc1ccc(S(=O)(=O)n2ccc3nc(N(C)C(=O)C45CCC(NC(=O)OC(C)(C)C)(CC4)CC5)cnc32)cc1
InChIInChI=1S/C28H35N5O5S/c1-19-6-8-20(9-7-19)39(36,37)33-17-10-21-23(33)29-18-22(30-21)32(5)24(34)27-11-14-28(15-12-27,16-13-27)31-25(35)38-26(2,3)4/h6-10,17-18H,11-16H2,1-5H3,(H,31,35)
InChIKeyZBLNMVLTLXFIRH-UHFFFAOYSA-N
XLogP4.56
TPSA123.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.69
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[methyl-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]carbamoyl]-1-bicyclo[2.2.2]octanyl]carbamate?
The IUPAC name of 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) is tert-butyl N-[4-[methyl-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]carbamoyl]-1-bicyclo[2.2.2]octanyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[methyl-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]carbamoyl]-1-bicyclo[2.2.2]octanyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[methyl-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]carbamoyl]-1-bicyclo[2.2.2]octanyl]carbamate is Cc1ccc(S(=O)(=O)n2ccc3nc(N(C)C(=O)C45CCC(NC(=O)OC(C)(C)C)(CC4)CC5)cnc32)cc1.
What is the InChIKey of tert-butyl N-[4-[methyl-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]carbamoyl]-1-bicyclo[2.2.2]octanyl]carbamate?
The InChIKey is ZBLNMVLTLXFIRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N5O5S/c1-19-6-8-20(9-7-19)39(36,37)33-17-10-21-23(33)29-18-22(30-21)32(5)24(34)27-11-14-28(15-12-27,16-13-27)31-25(35)38-26(2,3)4/h6-10,17-18H,11-16H2,1-5H3,(H,31,35).
What are the key properties of tert-butyl N-[4-[methyl-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]carbamoyl]-1-bicyclo[2.2.2]octanyl]carbamate?
tert-butyl N-[4-[methyl-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]carbamoyl]-1-bicyclo[2.2.2]octanyl]carbamate has a molecular weight of 553.69 g/mol, XLogP of 4.56, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[methyl-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]carbamoyl]-1-bicyclo[2.2.2]octanyl]carbamate is sourced from PubChem (CID 69012566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).