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

C39H37Cl2N5O4 — CID 118394734

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

5-[(3R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3-methyl-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]quinoline-8-carboxylic acid (PubChem CID 118394734) has the molecular formula C39H37Cl2N5O4 and a molecular weight of 710.66 g/mol. Its IUPAC name is 5-[(3R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3-methyl-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]quinoline-8-carboxylic acid.

Molecular Properties

• Compound Name: 5-[(3R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3-methyl-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]quinoline-8-carboxylic acid
• PubChem CID: 118394734
• Molecular Formula: C39H37Cl2N5O4
• Molecular Weight: 710.66 g/mol
• Exact Mass: 709.22
• IUPAC Name: 5-[(3R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3-methyl-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]quinoline-8-carboxylic acid
• SMILES: Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(Cl)ccc24)C[C@@H](C)N(c2ccc(C(=O)O)c4ncccc24)C3=O)cc(C)c1Cl
• InChI: InChI=1S/C39H37Cl2N5O4/c1-20-17-25(18-21(2)34(20)41)50-16-8-10-26-27-11-13-30(40)33(32-23(4)43-44(6)24(32)5)36(27)45-19-22(3)46(38(47)37(26)45)31-14-12-29(39(48)49)35-28(31)9-7-15-42-35/h7,9,11-15,17-18,22H,8,10,16,19H2,1-6H3,(H,48,49)/t22-/m1/s1
• InChIKey: AIFWVYOTURDRAB-JOCHJYFZSA-N
• XLogP: 8.89
• TPSA: 102.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	710.66
LogP ≤ 5	8.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 5-[(3R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3-methyl-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]quinoline-8-carboxylic acid (CID 118394734) is 5-[(3R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3-methyl-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]quinoline-8-carboxylic acid.

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

The canonical SMILES for 5-[(3R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3-methyl-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]quinoline-8-carboxylic acid is Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(Cl)ccc24)C[C@@H](C)N(c2ccc(C(=O)O)c4ncccc24)C3=O)cc(C)c1Cl.

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

The InChIKey is AIFWVYOTURDRAB-JOCHJYFZSA-N. The full InChI is InChI=1S/C39H37Cl2N5O4/c1-20-17-25(18-21(2)34(20)41)50-16-8-10-26-27-11-13-30(40)33(32-23(4)43-44(6)24(32)5)36(27)45-19-22(3)46(38(47)37(26)45)31-14-12-29(39(48)49)35-28(31)9-7-15-42-35/h7,9,11-15,17-18,22H,8,10,16,19H2,1-6H3,(H,48,49)/t22-/m1/s1.

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

5-[(3R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3-methyl-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]quinoline-8-carboxylic acid has a molecular weight of 710.66 g/mol, XLogP of 8.89, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3-methyl-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]quinoline-8-carboxylic acid is sourced from PubChem (CID 118394734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).