2,2-dimethyl-1-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]pent-4-en-1-one;2,2-dimethyl-1-[2-(3,4,5-trimethoxyphenyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-7-yl]pent-4-en-1-one

C50H64N6O9Si — CID 158598247

About 2,2-dimethyl-1-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]pent-4-en-1-one;2,2-dimethyl-1-[2-(3,4,5-trimethoxyphenyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-7-yl]pent-4-en-1-one

2,2-dimethyl-1-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]pent-4-en-1-one;2,2-dimethyl-1-[2-(3,4,5-trimethoxyphenyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-7-yl]pent-4-en-1-one (PubChem CID 158598247) has the molecular formula C50H64N6O9Si and a molecular weight of 921.18 g/mol. Its IUPAC name is 2,2-dimethyl-1-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]pent-4-en-1-one;2,2-dimethyl-1-[2-(3,4,5-trimethoxyphenyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-7-yl]pent-4-en-1-one.

Molecular Properties

• Compound Name: 2,2-dimethyl-1-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]pent-4-en-1-one;2,2-dimethyl-1-[2-(3,4,5-trimethoxyphenyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-7-yl]pent-4-en-1-one
• PubChem CID: 158598247
• Molecular Formula: C50H64N6O9Si
• Molecular Weight: 921.18 g/mol
• Exact Mass: 920.45
• IUPAC Name: 2,2-dimethyl-1-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]pent-4-en-1-one;2,2-dimethyl-1-[2-(3,4,5-trimethoxyphenyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-7-yl]pent-4-en-1-one
• SMILES: C=CCC(C)(C)C(=O)c1c[nH]c2ncc(-c3cc(OC)c(OC)c(OC)c3)nc12.C=CCC(C)(C)C(=O)c1cn(COCC[Si](C)(C)C)c2ncc(-c3cc(OC)c(OC)c(OC)c3)nc12
• InChI: InChI=1S/C28H39N3O5Si.C22H25N3O4/c1-10-11-28(2,3)26(32)20-17-31(18-36-12-13-37(7,8)9)27-24(20)30-21(16-29-27)19-14-22(33-4)25(35-6)23(15-19)34-5;1-7-8-22(2,3)20(26)14-11-23-21-18(14)25-15(12-24-21)13-9-16(27-4)19(29-6)17(10-13)28-5/h10,14-17H,1,11-13,18H2,2-9H3;7,9-12H,1,8H2,2-6H3,(H,23,24)
• InChIKey: HVHLDUSGQMTXPN-UHFFFAOYSA-N
• XLogP: 10.66
• TPSA: 171.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 21
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	921.18
LogP ≤ 5	10.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-1-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]pent-4-en-1-one;2,2-dimethyl-1-[2-(3,4,5-trimethoxyphenyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-7-yl]pent-4-en-1-one?

The IUPAC name of 2,2-dimethyl-1-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]pent-4-en-1-one;2,2-dimethyl-1-[2-(3,4,5-trimethoxyphenyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-7-yl]pent-4-en-1-one (CID 158598247) is 2,2-dimethyl-1-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]pent-4-en-1-one;2,2-dimethyl-1-[2-(3,4,5-trimethoxyphenyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-7-yl]pent-4-en-1-one.

What is the SMILES notation for 2,2-dimethyl-1-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]pent-4-en-1-one;2,2-dimethyl-1-[2-(3,4,5-trimethoxyphenyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-7-yl]pent-4-en-1-one?

The canonical SMILES for 2,2-dimethyl-1-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]pent-4-en-1-one;2,2-dimethyl-1-[2-(3,4,5-trimethoxyphenyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-7-yl]pent-4-en-1-one is C=CCC(C)(C)C(=O)c1c[nH]c2ncc(-c3cc(OC)c(OC)c(OC)c3)nc12.C=CCC(C)(C)C(=O)c1cn(COCC[Si](C)(C)C)c2ncc(-c3cc(OC)c(OC)c(OC)c3)nc12.

What is the InChIKey of 2,2-dimethyl-1-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]pent-4-en-1-one;2,2-dimethyl-1-[2-(3,4,5-trimethoxyphenyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-7-yl]pent-4-en-1-one?

The InChIKey is HVHLDUSGQMTXPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N3O5Si.C22H25N3O4/c1-10-11-28(2,3)26(32)20-17-31(18-36-12-13-37(7,8)9)27-24(20)30-21(16-29-27)19-14-22(33-4)25(35-6)23(15-19)34-5;1-7-8-22(2,3)20(26)14-11-23-21-18(14)25-15(12-24-21)13-9-16(27-4)19(29-6)17(10-13)28-5/h10,14-17H,1,11-13,18H2,2-9H3;7,9-12H,1,8H2,2-6H3,(H,23,24).

What are the key properties of 2,2-dimethyl-1-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]pent-4-en-1-one;2,2-dimethyl-1-[2-(3,4,5-trimethoxyphenyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-7-yl]pent-4-en-1-one?

2,2-dimethyl-1-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]pent-4-en-1-one;2,2-dimethyl-1-[2-(3,4,5-trimethoxyphenyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-7-yl]pent-4-en-1-one has a molecular weight of 921.18 g/mol, XLogP of 10.66, 21 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dimethyl-1-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]pent-4-en-1-one;2,2-dimethyl-1-[2-(3,4,5-trimethoxyphenyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-7-yl]pent-4-en-1-one is sourced from PubChem (CID 158598247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).