2,4-bis[2-methyl-2-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl]pyrrolidin-1-yl]pentan-3-one

C47H54N8O9 — CID 151303211

About 2,4-bis[2-methyl-2-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl]pyrrolidin-1-yl]pentan-3-one

2,4-bis[2-methyl-2-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl]pyrrolidin-1-yl]pentan-3-one (PubChem CID 151303211) has the molecular formula C47H54N8O9 and a molecular weight of 875.00 g/mol. Its IUPAC name is 2,4-bis[2-methyl-2-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl]pyrrolidin-1-yl]pentan-3-one.

Molecular Properties

• Compound Name: 2,4-bis[2-methyl-2-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl]pyrrolidin-1-yl]pentan-3-one
• PubChem CID: 151303211
• Molecular Formula: C47H54N8O9
• Molecular Weight: 875.00 g/mol
• Exact Mass: 874.40
• IUPAC Name: 2,4-bis[2-methyl-2-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl]pyrrolidin-1-yl]pentan-3-one
• SMILES: COc1cc(-c2cnc3[nH]cc(C(=O)C4(C)CCCN4C(C)C(=O)C(C)N4CCCC4(C)C(=O)c4c[nH]c5ncc(-c6cc(OC)c(OC)c(OC)c6)nc45)c3n2)cc(OC)c1OC
• InChI: InChI=1S/C47H54N8O9/c1-25(54-15-11-13-46(54,3)42(57)29-21-48-44-37(29)52-31(23-50-44)27-17-33(59-5)40(63-9)34(18-27)60-6)39(56)26(2)55-16-12-14-47(55,4)43(58)30-22-49-45-38(30)53-32(24-51-45)28-19-35(61-7)41(64-10)36(20-28)62-8/h17-26H,11-16H2,1-10H3,(H,48,50)(H,49,51)
• InChIKey: OCVUELRJIRTWFE-UHFFFAOYSA-N
• XLogP: 6.74
• TPSA: 196.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 16
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	875.00
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 2,4-bis[2-methyl-2-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl]pyrrolidin-1-yl]pentan-3-one?

The IUPAC name of 2,4-bis[2-methyl-2-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl]pyrrolidin-1-yl]pentan-3-one (CID 151303211) is 2,4-bis[2-methyl-2-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl]pyrrolidin-1-yl]pentan-3-one.

What is the SMILES notation for 2,4-bis[2-methyl-2-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl]pyrrolidin-1-yl]pentan-3-one?

The canonical SMILES for 2,4-bis[2-methyl-2-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl]pyrrolidin-1-yl]pentan-3-one is COc1cc(-c2cnc3[nH]cc(C(=O)C4(C)CCCN4C(C)C(=O)C(C)N4CCCC4(C)C(=O)c4c[nH]c5ncc(-c6cc(OC)c(OC)c(OC)c6)nc45)c3n2)cc(OC)c1OC.

What is the InChIKey of 2,4-bis[2-methyl-2-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl]pyrrolidin-1-yl]pentan-3-one?

The InChIKey is OCVUELRJIRTWFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H54N8O9/c1-25(54-15-11-13-46(54,3)42(57)29-21-48-44-37(29)52-31(23-50-44)27-17-33(59-5)40(63-9)34(18-27)60-6)39(56)26(2)55-16-12-14-47(55,4)43(58)30-22-49-45-38(30)53-32(24-51-45)28-19-35(61-7)41(64-10)36(20-28)62-8/h17-26H,11-16H2,1-10H3,(H,48,50)(H,49,51).

What are the key properties of 2,4-bis[2-methyl-2-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl]pyrrolidin-1-yl]pentan-3-one?

2,4-bis[2-methyl-2-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl]pyrrolidin-1-yl]pentan-3-one has a molecular weight of 875.00 g/mol, XLogP of 6.74, 16 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-bis[2-methyl-2-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl]pyrrolidin-1-yl]pentan-3-one is sourced from PubChem (CID 151303211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).