7-[7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-6-(4,6-dimethylpyrimidin-5-yl)-4-methyl-1-oxo-3,4-dihydropyrazino[1,2-a]indol-2-yl]-5-methylpyrrolo[2,3-b]pyrazine-2-carboxylic acid

C37H35Cl2N7O4 — CID 166730427

About 7-[7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-6-(4,6-dimethylpyrimidin-5-yl)-4-methyl-1-oxo-3,4-dihydropyrazino[1,2-a]indol-2-yl]-5-methylpyrrolo[2,3-b]pyrazine-2-carboxylic acid

7-[7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-6-(4,6-dimethylpyrimidin-5-yl)-4-methyl-1-oxo-3,4-dihydropyrazino[1,2-a]indol-2-yl]-5-methylpyrrolo[2,3-b]pyrazine-2-carboxylic acid (PubChem CID 166730427) has the molecular formula C37H35Cl2N7O4 and a molecular weight of 712.64 g/mol. Its IUPAC name is 7-[7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-6-(4,6-dimethylpyrimidin-5-yl)-4-methyl-1-oxo-3,4-dihydropyrazino[1,2-a]indol-2-yl]-5-methylpyrrolo[2,3-b]pyrazine-2-carboxylic acid.

Molecular Properties

• Compound Name: 7-[7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-6-(4,6-dimethylpyrimidin-5-yl)-4-methyl-1-oxo-3,4-dihydropyrazino[1,2-a]indol-2-yl]-5-methylpyrrolo[2,3-b]pyrazine-2-carboxylic acid
• PubChem CID: 166730427
• Molecular Formula: C37H35Cl2N7O4
• Molecular Weight: 712.64 g/mol
• Exact Mass: 711.21
• IUPAC Name: 7-[7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-6-(4,6-dimethylpyrimidin-5-yl)-4-methyl-1-oxo-3,4-dihydropyrazino[1,2-a]indol-2-yl]-5-methylpyrrolo[2,3-b]pyrazine-2-carboxylic acid
• SMILES: Cc1cc(OCCCc2c3n(c4c(-c5c(C)ncnc5C)c(Cl)ccc24)C(C)CN(c2cn(C)c4ncc(C(=O)O)nc24)C3=O)cc(C)c1Cl
• InChI: InChI=1S/C37H35Cl2N7O4/c1-18-12-23(13-19(2)31(18)39)50-11-7-8-24-25-9-10-26(38)30(29-21(4)41-17-42-22(29)5)33(25)46-20(3)15-45(36(47)34(24)46)28-16-44(6)35-32(28)43-27(14-40-35)37(48)49/h9-10,12-14,16-17,20H,7-8,11,15H2,1-6H3,(H,48,49)
• InChIKey: IJAKKYYMLPZCAU-UHFFFAOYSA-N
• XLogP: 7.85
• TPSA: 128.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.64
LogP ≤ 5	7.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-6-(4,6-dimethylpyrimidin-5-yl)-4-methyl-1-oxo-3,4-dihydropyrazino[1,2-a]indol-2-yl]-5-methylpyrrolo[2,3-b]pyrazine-2-carboxylic acid?

The IUPAC name of 7-[7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-6-(4,6-dimethylpyrimidin-5-yl)-4-methyl-1-oxo-3,4-dihydropyrazino[1,2-a]indol-2-yl]-5-methylpyrrolo[2,3-b]pyrazine-2-carboxylic acid (CID 166730427) is 7-[7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-6-(4,6-dimethylpyrimidin-5-yl)-4-methyl-1-oxo-3,4-dihydropyrazino[1,2-a]indol-2-yl]-5-methylpyrrolo[2,3-b]pyrazine-2-carboxylic acid.

What is the SMILES notation for 7-[7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-6-(4,6-dimethylpyrimidin-5-yl)-4-methyl-1-oxo-3,4-dihydropyrazino[1,2-a]indol-2-yl]-5-methylpyrrolo[2,3-b]pyrazine-2-carboxylic acid?

The canonical SMILES for 7-[7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-6-(4,6-dimethylpyrimidin-5-yl)-4-methyl-1-oxo-3,4-dihydropyrazino[1,2-a]indol-2-yl]-5-methylpyrrolo[2,3-b]pyrazine-2-carboxylic acid is Cc1cc(OCCCc2c3n(c4c(-c5c(C)ncnc5C)c(Cl)ccc24)C(C)CN(c2cn(C)c4ncc(C(=O)O)nc24)C3=O)cc(C)c1Cl.

What is the InChIKey of 7-[7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-6-(4,6-dimethylpyrimidin-5-yl)-4-methyl-1-oxo-3,4-dihydropyrazino[1,2-a]indol-2-yl]-5-methylpyrrolo[2,3-b]pyrazine-2-carboxylic acid?

The InChIKey is IJAKKYYMLPZCAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H35Cl2N7O4/c1-18-12-23(13-19(2)31(18)39)50-11-7-8-24-25-9-10-26(38)30(29-21(4)41-17-42-22(29)5)33(25)46-20(3)15-45(36(47)34(24)46)28-16-44(6)35-32(28)43-27(14-40-35)37(48)49/h9-10,12-14,16-17,20H,7-8,11,15H2,1-6H3,(H,48,49).

What are the key properties of 7-[7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-6-(4,6-dimethylpyrimidin-5-yl)-4-methyl-1-oxo-3,4-dihydropyrazino[1,2-a]indol-2-yl]-5-methylpyrrolo[2,3-b]pyrazine-2-carboxylic acid?

7-[7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-6-(4,6-dimethylpyrimidin-5-yl)-4-methyl-1-oxo-3,4-dihydropyrazino[1,2-a]indol-2-yl]-5-methylpyrrolo[2,3-b]pyrazine-2-carboxylic acid has a molecular weight of 712.64 g/mol, XLogP of 7.85, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-6-(4,6-dimethylpyrimidin-5-yl)-4-methyl-1-oxo-3,4-dihydropyrazino[1,2-a]indol-2-yl]-5-methylpyrrolo[2,3-b]pyrazine-2-carboxylic acid is sourced from PubChem (CID 166730427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).