8-[7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-methyl-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]-6-methylquinoline-3-carboxylic acid

C40H39Cl2N5O4 — CID 166730548

About 8-[7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-methyl-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]-6-methylquinoline-3-carboxylic acid

8-[7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-methyl-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]-6-methylquinoline-3-carboxylic acid (PubChem CID 166730548) has the molecular formula C40H39Cl2N5O4 and a molecular weight of 724.69 g/mol. Its IUPAC name is 8-[7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-methyl-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]-6-methylquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 8-[7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-methyl-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]-6-methylquinoline-3-carboxylic acid
• PubChem CID: 166730548
• Molecular Formula: C40H39Cl2N5O4
• Molecular Weight: 724.69 g/mol
• Exact Mass: 723.24
• IUPAC Name: 8-[7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-methyl-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]-6-methylquinoline-3-carboxylic acid
• SMILES: Cc1cc(N2CC(C)n3c(c(CCCOc4cc(C)c(Cl)c(C)c4)c4ccc(Cl)c(-c5c(C)nn(C)c5C)c43)C2=O)c2ncc(C(=O)O)cc2c1
• InChI: InChI=1S/C40H39Cl2N5O4/c1-20-13-26-17-27(40(49)50)18-43-36(26)32(14-20)46-19-23(4)47-37-30(10-11-31(41)34(37)33-24(5)44-45(7)25(33)6)29(38(47)39(46)48)9-8-12-51-28-15-21(2)35(42)22(3)16-28/h10-11,13-18,23H,8-9,12,19H2,1-7H3,(H,49,50)
• InChIKey: ZLVMYOZDSRBFOE-UHFFFAOYSA-N
• XLogP: 9.37
• TPSA: 102.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	724.69
LogP ≤ 5	9.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-[7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-methyl-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]-6-methylquinoline-3-carboxylic acid?

The IUPAC name of 8-[7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-methyl-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]-6-methylquinoline-3-carboxylic acid (CID 166730548) is 8-[7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-methyl-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]-6-methylquinoline-3-carboxylic acid.

What is the SMILES notation for 8-[7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-methyl-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]-6-methylquinoline-3-carboxylic acid?

The canonical SMILES for 8-[7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-methyl-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]-6-methylquinoline-3-carboxylic acid is Cc1cc(N2CC(C)n3c(c(CCCOc4cc(C)c(Cl)c(C)c4)c4ccc(Cl)c(-c5c(C)nn(C)c5C)c43)C2=O)c2ncc(C(=O)O)cc2c1.

What is the InChIKey of 8-[7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-methyl-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]-6-methylquinoline-3-carboxylic acid?

The InChIKey is ZLVMYOZDSRBFOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H39Cl2N5O4/c1-20-13-26-17-27(40(49)50)18-43-36(26)32(14-20)46-19-23(4)47-37-30(10-11-31(41)34(37)33-24(5)44-45(7)25(33)6)29(38(47)39(46)48)9-8-12-51-28-15-21(2)35(42)22(3)16-28/h10-11,13-18,23H,8-9,12,19H2,1-7H3,(H,49,50).

What are the key properties of 8-[7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-methyl-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]-6-methylquinoline-3-carboxylic acid?

8-[7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-methyl-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]-6-methylquinoline-3-carboxylic acid has a molecular weight of 724.69 g/mol, XLogP of 9.37, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-methyl-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]-6-methylquinoline-3-carboxylic acid is sourced from PubChem (CID 166730548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).