3-[(4R)-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]-1-[[(2R)-1,1-dimethylpyrrolidin-1-ium-2-yl]methyl]indole-5-carboxylic acid

C45H51Cl2N6O4+ — CID 145363799

About 3-[(4R)-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]-1-[[(2R)-1,1-dimethylpyrrolidin-1-ium-2-yl]methyl]indole-5-carboxylic acid

3-[(4R)-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]-1-[[(2R)-1,1-dimethylpyrrolidin-1-ium-2-yl]methyl]indole-5-carboxylic acid (PubChem CID 145363799) has the molecular formula C45H51Cl2N6O4+ and a molecular weight of 810.85 g/mol. Its IUPAC name is 3-[(4R)-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]-1-[[(2R)-1,1-dimethylpyrrolidin-1-ium-2-yl]methyl]indole-5-carboxylic acid.

Molecular Properties

• Compound Name: 3-[(4R)-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]-1-[[(2R)-1,1-dimethylpyrrolidin-1-ium-2-yl]methyl]indole-5-carboxylic acid
• PubChem CID: 145363799
• Molecular Formula: C45H51Cl2N6O4+
• Molecular Weight: 810.85 g/mol
• Exact Mass: 809.33
• IUPAC Name: 3-[(4R)-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]-1-[[(2R)-1,1-dimethylpyrrolidin-1-ium-2-yl]methyl]indole-5-carboxylic acid
• SMILES: Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(Cl)ccc24)[C@H](C)CN(c2cn(C[C@H]4CCC[N+]4(C)C)c4ccc(C(=O)O)cc24)C3=O)cc(C)c1Cl
• InChI: InChI=1S/C45H50Cl2N6O4/c1-25-19-32(20-26(2)41(25)47)57-18-10-12-33-34-14-15-36(46)40(39-28(4)48-49(6)29(39)5)42(34)52-27(3)22-51(44(54)43(33)52)38-24-50(23-31-11-9-17-53(31,7)8)37-16-13-30(45(55)56)21-35(37)38/h13-16,19-21,24,27,31H,9-12,17-18,22-23H2,1-8H3/p+1/t27-,31-/m1/s1
• InChIKey: PBMHEUQFLFJRBL-DLFZDVPBSA-O
• XLogP: 9.71
• TPSA: 94.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	810.85
LogP ≤ 5	9.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(4R)-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]-1-[[(2R)-1,1-dimethylpyrrolidin-1-ium-2-yl]methyl]indole-5-carboxylic acid?

The IUPAC name of 3-[(4R)-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]-1-[[(2R)-1,1-dimethylpyrrolidin-1-ium-2-yl]methyl]indole-5-carboxylic acid (CID 145363799) is 3-[(4R)-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]-1-[[(2R)-1,1-dimethylpyrrolidin-1-ium-2-yl]methyl]indole-5-carboxylic acid.

What is the SMILES notation for 3-[(4R)-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]-1-[[(2R)-1,1-dimethylpyrrolidin-1-ium-2-yl]methyl]indole-5-carboxylic acid?

The canonical SMILES for 3-[(4R)-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]-1-[[(2R)-1,1-dimethylpyrrolidin-1-ium-2-yl]methyl]indole-5-carboxylic acid is Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(Cl)ccc24)[C@H](C)CN(c2cn(C[C@H]4CCC[N+]4(C)C)c4ccc(C(=O)O)cc24)C3=O)cc(C)c1Cl.

What is the InChIKey of 3-[(4R)-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]-1-[[(2R)-1,1-dimethylpyrrolidin-1-ium-2-yl]methyl]indole-5-carboxylic acid?

The InChIKey is PBMHEUQFLFJRBL-DLFZDVPBSA-O. The full InChI is InChI=1S/C45H50Cl2N6O4/c1-25-19-32(20-26(2)41(25)47)57-18-10-12-33-34-14-15-36(46)40(39-28(4)48-49(6)29(39)5)42(34)52-27(3)22-51(44(54)43(33)52)38-24-50(23-31-11-9-17-53(31,7)8)37-16-13-30(45(55)56)21-35(37)38/h13-16,19-21,24,27,31H,9-12,17-18,22-23H2,1-8H3/p+1/t27-,31-/m1/s1.

What are the key properties of 3-[(4R)-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]-1-[[(2R)-1,1-dimethylpyrrolidin-1-ium-2-yl]methyl]indole-5-carboxylic acid?

3-[(4R)-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]-1-[[(2R)-1,1-dimethylpyrrolidin-1-ium-2-yl]methyl]indole-5-carboxylic acid has a molecular weight of 810.85 g/mol, XLogP of 9.71, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4R)-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]-1-[[(2R)-1,1-dimethylpyrrolidin-1-ium-2-yl]methyl]indole-5-carboxylic acid is sourced from PubChem (CID 145363799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).