1-[[4-(4-acetylpiperazin-1-yl)-2-pyridinyl]methyl]-7-[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]-5-methylindole-2-carboxylic acid

C51H54Cl2N8O5 — CID 166730748

About 1-[[4-(4-acetylpiperazin-1-yl)-2-pyridinyl]methyl]-7-[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]-5-methylindole-2-carboxylic acid

1-[[4-(4-acetylpiperazin-1-yl)-2-pyridinyl]methyl]-7-[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]-5-methylindole-2-carboxylic acid (PubChem CID 166730748) has the molecular formula C51H54Cl2N8O5 and a molecular weight of 929.95 g/mol. Its IUPAC name is 1-[[4-(4-acetylpiperazin-1-yl)-2-pyridinyl]methyl]-7-[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]-5-methylindole-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-[[4-(4-acetylpiperazin-1-yl)-2-pyridinyl]methyl]-7-[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]-5-methylindole-2-carboxylic acid
• PubChem CID: 166730748
• Molecular Formula: C51H54Cl2N8O5
• Molecular Weight: 929.95 g/mol
• Exact Mass: 928.36
• IUPAC Name: 1-[[4-(4-acetylpiperazin-1-yl)-2-pyridinyl]methyl]-7-[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]-5-methylindole-2-carboxylic acid
• SMILES: CC(=O)N1CCN(c2ccnc(Cn3c(C(=O)O)cc4cc(C)cc(N5CC(C)n6c(c(CCCOc7cc(C)c(Cl)c(C)c7)c7ccc(Cl)c(-c8c(C)nn(C)c8C)c76)C5=O)c43)c2)CC1
• InChI: InChI=1S/C51H54Cl2N8O5/c1-28-20-35-24-43(51(64)65)59(27-36-25-37(13-14-54-36)58-17-15-57(16-18-58)34(7)62)47(35)42(21-28)60-26-31(4)61-48-40(11-12-41(52)45(48)44-32(5)55-56(8)33(44)6)39(49(61)50(60)63)10-9-19-66-38-22-29(2)46(53)30(3)23-38/h11-14,20-25,31H,9-10,15-19,26-27H2,1-8H3,(H,64,65)
• InChIKey: DLAIFRSZVSMFRE-UHFFFAOYSA-N
• XLogP: 9.89
• TPSA: 130.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	929.95
LogP ≤ 5	9.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(4-acetylpiperazin-1-yl)-2-pyridinyl]methyl]-7-[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]-5-methylindole-2-carboxylic acid?

The IUPAC name of 1-[[4-(4-acetylpiperazin-1-yl)-2-pyridinyl]methyl]-7-[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]-5-methylindole-2-carboxylic acid (CID 166730748) is 1-[[4-(4-acetylpiperazin-1-yl)-2-pyridinyl]methyl]-7-[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]-5-methylindole-2-carboxylic acid.

What is the SMILES notation for 1-[[4-(4-acetylpiperazin-1-yl)-2-pyridinyl]methyl]-7-[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]-5-methylindole-2-carboxylic acid?

The canonical SMILES for 1-[[4-(4-acetylpiperazin-1-yl)-2-pyridinyl]methyl]-7-[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]-5-methylindole-2-carboxylic acid is CC(=O)N1CCN(c2ccnc(Cn3c(C(=O)O)cc4cc(C)cc(N5CC(C)n6c(c(CCCOc7cc(C)c(Cl)c(C)c7)c7ccc(Cl)c(-c8c(C)nn(C)c8C)c76)C5=O)c43)c2)CC1.

What is the InChIKey of 1-[[4-(4-acetylpiperazin-1-yl)-2-pyridinyl]methyl]-7-[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]-5-methylindole-2-carboxylic acid?

The InChIKey is DLAIFRSZVSMFRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H54Cl2N8O5/c1-28-20-35-24-43(51(64)65)59(27-36-25-37(13-14-54-36)58-17-15-57(16-18-58)34(7)62)47(35)42(21-28)60-26-31(4)61-48-40(11-12-41(52)45(48)44-32(5)55-56(8)33(44)6)39(49(61)50(60)63)10-9-19-66-38-22-29(2)46(53)30(3)23-38/h11-14,20-25,31H,9-10,15-19,26-27H2,1-8H3,(H,64,65).

What are the key properties of 1-[[4-(4-acetylpiperazin-1-yl)-2-pyridinyl]methyl]-7-[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]-5-methylindole-2-carboxylic acid?

1-[[4-(4-acetylpiperazin-1-yl)-2-pyridinyl]methyl]-7-[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]-5-methylindole-2-carboxylic acid has a molecular weight of 929.95 g/mol, XLogP of 9.89, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[4-(4-acetylpiperazin-1-yl)-2-pyridinyl]methyl]-7-[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]-5-methylindole-2-carboxylic acid is sourced from PubChem (CID 166730748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).