3-methyl-1-(2-phenyl-5H-pyrrolo[2,3-b]pyrazin-7-yl)butan-1-one;2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid

C33H32N6O6 — CID 68636684

IUPAC3-methyl-1-(2-phenyl-5H-pyrrolo[2,3-b]pyrazin-7-yl)butan-1-one;2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid
SMILESCC(C)CC(=O)c1c[nH]c2ncc(-c3ccccc3)nc12.COc1cc(-c2cnc3[nH]cc(C(=O)O)c3n2)cc(OC)c1OC
InChIInChI=1S/C17H17N3O.C16H15N3O5/c1-11(2)8-15(21)13-9-18-17-16(13)20-14(10-19-17)12-6-4-3-5-7-12;1-22-11-4-8(5-12(23-2)14(11)24-3)10-7-18-15-13(19-10)9(6-17-15)16(20)21/h3-7,9-11H,8H2,1-2H3,(H,18,19);4-7H,1-3H3,(H,17,18)(H,20,21)
InChIKeyIIMJNXHMQHEJQM-UHFFFAOYSA-N
MW608.66 g/mol
LogP6.20
Rot. Bonds9

About 3-methyl-1-(2-phenyl-5H-pyrrolo[2,3-b]pyrazin-7-yl)butan-1-one;2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid

3-methyl-1-(2-phenyl-5H-pyrrolo[2,3-b]pyrazin-7-yl)butan-1-one;2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid (PubChem CID 68636684) has the molecular formula C33H32N6O6 and a molecular weight of 608.66 g/mol. Its IUPAC name is 3-methyl-1-(2-phenyl-5H-pyrrolo[2,3-b]pyrazin-7-yl)butan-1-one;2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid.

Molecular Properties

Compound Name3-methyl-1-(2-phenyl-5H-pyrrolo[2,3-b]pyrazin-7-yl)butan-1-one;2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid
PubChem CID68636684
Molecular FormulaC33H32N6O6
Molecular Weight608.66 g/mol
Exact Mass608.24
IUPAC Name3-methyl-1-(2-phenyl-5H-pyrrolo[2,3-b]pyrazin-7-yl)butan-1-one;2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid
SMILESCC(C)CC(=O)c1c[nH]c2ncc(-c3ccccc3)nc12.COc1cc(-c2cnc3[nH]cc(C(=O)O)c3n2)cc(OC)c1OC
InChIInChI=1S/C17H17N3O.C16H15N3O5/c1-11(2)8-15(21)13-9-18-17-16(13)20-14(10-19-17)12-6-4-3-5-7-12;1-22-11-4-8(5-12(23-2)14(11)24-3)10-7-18-15-13(19-10)9(6-17-15)16(20)21/h3-7,9-11H,8H2,1-2H3,(H,18,19);4-7H,1-3H3,(H,17,18)(H,20,21)
InChIKeyIIMJNXHMQHEJQM-UHFFFAOYSA-N
XLogP6.20
TPSA165.20 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.66
LogP ≤ 56.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(2-phenyl-5H-pyrrolo[2,3-b]pyrazin-7-yl)butan-1-one;2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid?
The IUPAC name of 3-methyl-1-(2-phenyl-5H-pyrrolo[2,3-b]pyrazin-7-yl)butan-1-one;2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid (CID 68636684) is 3-methyl-1-(2-phenyl-5H-pyrrolo[2,3-b]pyrazin-7-yl)butan-1-one;2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid.
What is the SMILES notation for 3-methyl-1-(2-phenyl-5H-pyrrolo[2,3-b]pyrazin-7-yl)butan-1-one;2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid?
The canonical SMILES for 3-methyl-1-(2-phenyl-5H-pyrrolo[2,3-b]pyrazin-7-yl)butan-1-one;2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid is CC(C)CC(=O)c1c[nH]c2ncc(-c3ccccc3)nc12.COc1cc(-c2cnc3[nH]cc(C(=O)O)c3n2)cc(OC)c1OC.
What is the InChIKey of 3-methyl-1-(2-phenyl-5H-pyrrolo[2,3-b]pyrazin-7-yl)butan-1-one;2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid?
The InChIKey is IIMJNXHMQHEJQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O.C16H15N3O5/c1-11(2)8-15(21)13-9-18-17-16(13)20-14(10-19-17)12-6-4-3-5-7-12;1-22-11-4-8(5-12(23-2)14(11)24-3)10-7-18-15-13(19-10)9(6-17-15)16(20)21/h3-7,9-11H,8H2,1-2H3,(H,18,19);4-7H,1-3H3,(H,17,18)(H,20,21).
What are the key properties of 3-methyl-1-(2-phenyl-5H-pyrrolo[2,3-b]pyrazin-7-yl)butan-1-one;2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid?
3-methyl-1-(2-phenyl-5H-pyrrolo[2,3-b]pyrazin-7-yl)butan-1-one;2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid has a molecular weight of 608.66 g/mol, XLogP of 6.20, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(2-phenyl-5H-pyrrolo[2,3-b]pyrazin-7-yl)butan-1-one;2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid is sourced from PubChem (CID 68636684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).