4-hydroxy-3,3-dimethyl-4-[2-(3,4,5-trimethoxyphenyl)-5-tri(propan-2-yl)silylpyrrolo[2,3-b]pyrazin-7-yl]butanenitrile

C30H44N4O4Si — CID 59540786

About 4-hydroxy-3,3-dimethyl-4-[2-(3,4,5-trimethoxyphenyl)-5-tri(propan-2-yl)silylpyrrolo[2,3-b]pyrazin-7-yl]butanenitrile

4-hydroxy-3,3-dimethyl-4-[2-(3,4,5-trimethoxyphenyl)-5-tri(propan-2-yl)silylpyrrolo[2,3-b]pyrazin-7-yl]butanenitrile (PubChem CID 59540786) has the molecular formula C30H44N4O4Si and a molecular weight of 552.79 g/mol. Its IUPAC name is 4-hydroxy-3,3-dimethyl-4-[2-(3,4,5-trimethoxyphenyl)-5-tri(propan-2-yl)silylpyrrolo[2,3-b]pyrazin-7-yl]butanenitrile.

Molecular Properties

• Compound Name: 4-hydroxy-3,3-dimethyl-4-[2-(3,4,5-trimethoxyphenyl)-5-tri(propan-2-yl)silylpyrrolo[2,3-b]pyrazin-7-yl]butanenitrile
• PubChem CID: 59540786
• Molecular Formula: C30H44N4O4Si
• Molecular Weight: 552.79 g/mol
• Exact Mass: 552.31
• IUPAC Name: 4-hydroxy-3,3-dimethyl-4-[2-(3,4,5-trimethoxyphenyl)-5-tri(propan-2-yl)silylpyrrolo[2,3-b]pyrazin-7-yl]butanenitrile
• SMILES: COc1cc(-c2cnc3c(n2)c(C(O)C(C)(C)CC#N)cn3[Si](C(C)C)(C(C)C)C(C)C)cc(OC)c1OC
• InChI: InChI=1S/C30H44N4O4Si/c1-18(2)39(19(3)4,20(5)6)34-17-22(28(35)30(7,8)12-13-31)26-29(34)32-16-23(33-26)21-14-24(36-9)27(38-11)25(15-21)37-10/h14-20,28,35H,12H2,1-11H3
• InChIKey: NYRDHCGBYHVYDL-UHFFFAOYSA-N
• XLogP: 7.12
• TPSA: 102.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.79
LogP ≤ 5	7.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3,3-dimethyl-4-[2-(3,4,5-trimethoxyphenyl)-5-tri(propan-2-yl)silylpyrrolo[2,3-b]pyrazin-7-yl]butanenitrile?

The IUPAC name of 4-hydroxy-3,3-dimethyl-4-[2-(3,4,5-trimethoxyphenyl)-5-tri(propan-2-yl)silylpyrrolo[2,3-b]pyrazin-7-yl]butanenitrile (CID 59540786) is 4-hydroxy-3,3-dimethyl-4-[2-(3,4,5-trimethoxyphenyl)-5-tri(propan-2-yl)silylpyrrolo[2,3-b]pyrazin-7-yl]butanenitrile.

What is the SMILES notation for 4-hydroxy-3,3-dimethyl-4-[2-(3,4,5-trimethoxyphenyl)-5-tri(propan-2-yl)silylpyrrolo[2,3-b]pyrazin-7-yl]butanenitrile?

The canonical SMILES for 4-hydroxy-3,3-dimethyl-4-[2-(3,4,5-trimethoxyphenyl)-5-tri(propan-2-yl)silylpyrrolo[2,3-b]pyrazin-7-yl]butanenitrile is COc1cc(-c2cnc3c(n2)c(C(O)C(C)(C)CC#N)cn3[Si](C(C)C)(C(C)C)C(C)C)cc(OC)c1OC.

What is the InChIKey of 4-hydroxy-3,3-dimethyl-4-[2-(3,4,5-trimethoxyphenyl)-5-tri(propan-2-yl)silylpyrrolo[2,3-b]pyrazin-7-yl]butanenitrile?

The InChIKey is NYRDHCGBYHVYDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44N4O4Si/c1-18(2)39(19(3)4,20(5)6)34-17-22(28(35)30(7,8)12-13-31)26-29(34)32-16-23(33-26)21-14-24(36-9)27(38-11)25(15-21)37-10/h14-20,28,35H,12H2,1-11H3.

What are the key properties of 4-hydroxy-3,3-dimethyl-4-[2-(3,4,5-trimethoxyphenyl)-5-tri(propan-2-yl)silylpyrrolo[2,3-b]pyrazin-7-yl]butanenitrile?

4-hydroxy-3,3-dimethyl-4-[2-(3,4,5-trimethoxyphenyl)-5-tri(propan-2-yl)silylpyrrolo[2,3-b]pyrazin-7-yl]butanenitrile has a molecular weight of 552.79 g/mol, XLogP of 7.12, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-hydroxy-3,3-dimethyl-4-[2-(3,4,5-trimethoxyphenyl)-5-tri(propan-2-yl)silylpyrrolo[2,3-b]pyrazin-7-yl]butanenitrile is sourced from PubChem (CID 59540786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).