2-cyclohexyl-1-[5-(4-methylphenyl)sulfonyl-2-(3,4,5-trimethoxyphenyl)pyrrolo[2,3-b]pyrazin-7-yl]ethanone

C30H33N3O6S — CID 59540867

IUPAC2-cyclohexyl-1-[5-(4-methylphenyl)sulfonyl-2-(3,4,5-trimethoxyphenyl)pyrrolo[2,3-b]pyrazin-7-yl]ethanone
SMILESCOc1cc(-c2cnc3c(n2)c(C(=O)CC2CCCCC2)cn3S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC
InChIInChI=1S/C30H33N3O6S/c1-19-10-12-22(13-11-19)40(35,36)33-18-23(25(34)14-20-8-6-5-7-9-20)28-30(33)31-17-24(32-28)21-15-26(37-2)29(39-4)27(16-21)38-3/h10-13,15-18,20H,5-9,14H2,1-4H3
InChIKeyLEIDUBYSBFFYSD-UHFFFAOYSA-N
MW563.68 g/mol
LogP5.82
Rot. Bonds9

About 2-cyclohexyl-1-[5-(4-methylphenyl)sulfonyl-2-(3,4,5-trimethoxyphenyl)pyrrolo[2,3-b]pyrazin-7-yl]ethanone

2-cyclohexyl-1-[5-(4-methylphenyl)sulfonyl-2-(3,4,5-trimethoxyphenyl)pyrrolo[2,3-b]pyrazin-7-yl]ethanone (PubChem CID 59540867) has the molecular formula C30H33N3O6S and a molecular weight of 563.68 g/mol. Its IUPAC name is 2-cyclohexyl-1-[5-(4-methylphenyl)sulfonyl-2-(3,4,5-trimethoxyphenyl)pyrrolo[2,3-b]pyrazin-7-yl]ethanone.

Molecular Properties

Compound Name2-cyclohexyl-1-[5-(4-methylphenyl)sulfonyl-2-(3,4,5-trimethoxyphenyl)pyrrolo[2,3-b]pyrazin-7-yl]ethanone
PubChem CID59540867
Molecular FormulaC30H33N3O6S
Molecular Weight563.68 g/mol
Exact Mass563.21
IUPAC Name2-cyclohexyl-1-[5-(4-methylphenyl)sulfonyl-2-(3,4,5-trimethoxyphenyl)pyrrolo[2,3-b]pyrazin-7-yl]ethanone
SMILESCOc1cc(-c2cnc3c(n2)c(C(=O)CC2CCCCC2)cn3S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC
InChIInChI=1S/C30H33N3O6S/c1-19-10-12-22(13-11-19)40(35,36)33-18-23(25(34)14-20-8-6-5-7-9-20)28-30(33)31-17-24(32-28)21-15-26(37-2)29(39-4)27(16-21)38-3/h10-13,15-18,20H,5-9,14H2,1-4H3
InChIKeyLEIDUBYSBFFYSD-UHFFFAOYSA-N
XLogP5.82
TPSA109.61 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.68
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 2-cyclohexyl-1-[5-(4-methylphenyl)sulfonyl-2-(3,4,5-trimethoxyphenyl)pyrrolo[2,3-b]pyrazin-7-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-1-[5-(4-methylphenyl)sulfonyl-2-(3,4,5-trimethoxyphenyl)pyrrolo[2,3-b]pyrazin-7-yl]ethanone?
The IUPAC name of 2-cyclohexyl-1-[5-(4-methylphenyl)sulfonyl-2-(3,4,5-trimethoxyphenyl)pyrrolo[2,3-b]pyrazin-7-yl]ethanone (CID 59540867) is 2-cyclohexyl-1-[5-(4-methylphenyl)sulfonyl-2-(3,4,5-trimethoxyphenyl)pyrrolo[2,3-b]pyrazin-7-yl]ethanone.
What is the SMILES notation for 2-cyclohexyl-1-[5-(4-methylphenyl)sulfonyl-2-(3,4,5-trimethoxyphenyl)pyrrolo[2,3-b]pyrazin-7-yl]ethanone?
The canonical SMILES for 2-cyclohexyl-1-[5-(4-methylphenyl)sulfonyl-2-(3,4,5-trimethoxyphenyl)pyrrolo[2,3-b]pyrazin-7-yl]ethanone is COc1cc(-c2cnc3c(n2)c(C(=O)CC2CCCCC2)cn3S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC.
What is the InChIKey of 2-cyclohexyl-1-[5-(4-methylphenyl)sulfonyl-2-(3,4,5-trimethoxyphenyl)pyrrolo[2,3-b]pyrazin-7-yl]ethanone?
The InChIKey is LEIDUBYSBFFYSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N3O6S/c1-19-10-12-22(13-11-19)40(35,36)33-18-23(25(34)14-20-8-6-5-7-9-20)28-30(33)31-17-24(32-28)21-15-26(37-2)29(39-4)27(16-21)38-3/h10-13,15-18,20H,5-9,14H2,1-4H3.
What are the key properties of 2-cyclohexyl-1-[5-(4-methylphenyl)sulfonyl-2-(3,4,5-trimethoxyphenyl)pyrrolo[2,3-b]pyrazin-7-yl]ethanone?
2-cyclohexyl-1-[5-(4-methylphenyl)sulfonyl-2-(3,4,5-trimethoxyphenyl)pyrrolo[2,3-b]pyrazin-7-yl]ethanone has a molecular weight of 563.68 g/mol, XLogP of 5.82, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-1-[5-(4-methylphenyl)sulfonyl-2-(3,4,5-trimethoxyphenyl)pyrrolo[2,3-b]pyrazin-7-yl]ethanone is sourced from PubChem (CID 59540867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).