8-[4-(4-methoxyphenyl)piperazin-1-yl]-7-[3-[8-[4-(4-methoxyphenyl)piperazin-1-yl]-3-methyl-2,6-dioxopurin-7-yl]propyl]-3-methylpurine-2,6-dione

C37H44N12O6 — CID 44967589

IUPAC8-[4-(4-methoxyphenyl)piperazin-1-yl]-7-[3-[8-[4-(4-methoxyphenyl)piperazin-1-yl]-3-methyl-2,6-dioxopurin-7-yl]propyl]-3-methylpurine-2,6-dione
SMILESCOc1ccc(N2CCN(c3nc4c(c(=O)[nH]c(=O)n4C)n3CCCn3c(N4CCN(c5ccc(OC)cc5)CC4)nc4c3c(=O)[nH]c(=O)n4C)CC2)cc1
InChIInChI=1S/C37H44N12O6/c1-42-30-28(32(50)40-36(42)52)48(34(38-30)46-20-16-44(17-21-46)24-6-10-26(54-3)11-7-24)14-5-15-49-29-31(43(2)37(53)41-33(29)51)39-35(49)47-22-18-45(19-23-47)25-8-12-27(55-4)13-9-25/h6-13H,5,14-23H2,1-4H3,(H,40,50,52)(H,41,51,53)
InChIKeyZOKMJELQFVABMT-UHFFFAOYSA-N
MW752.84 g/mol
LogP0.92
Rot. Bonds10

About 8-[4-(4-methoxyphenyl)piperazin-1-yl]-7-[3-[8-[4-(4-methoxyphenyl)piperazin-1-yl]-3-methyl-2,6-dioxopurin-7-yl]propyl]-3-methylpurine-2,6-dione

8-[4-(4-methoxyphenyl)piperazin-1-yl]-7-[3-[8-[4-(4-methoxyphenyl)piperazin-1-yl]-3-methyl-2,6-dioxopurin-7-yl]propyl]-3-methylpurine-2,6-dione (PubChem CID 44967589) has the molecular formula C37H44N12O6 and a molecular weight of 752.84 g/mol. Its IUPAC name is 8-[4-(4-methoxyphenyl)piperazin-1-yl]-7-[3-[8-[4-(4-methoxyphenyl)piperazin-1-yl]-3-methyl-2,6-dioxopurin-7-yl]propyl]-3-methylpurine-2,6-dione.

Molecular Properties

Compound Name8-[4-(4-methoxyphenyl)piperazin-1-yl]-7-[3-[8-[4-(4-methoxyphenyl)piperazin-1-yl]-3-methyl-2,6-dioxopurin-7-yl]propyl]-3-methylpurine-2,6-dione
PubChem CID44967589
Molecular FormulaC37H44N12O6
Molecular Weight752.84 g/mol
Exact Mass752.35
IUPAC Name8-[4-(4-methoxyphenyl)piperazin-1-yl]-7-[3-[8-[4-(4-methoxyphenyl)piperazin-1-yl]-3-methyl-2,6-dioxopurin-7-yl]propyl]-3-methylpurine-2,6-dione
SMILESCOc1ccc(N2CCN(c3nc4c(c(=O)[nH]c(=O)n4C)n3CCCn3c(N4CCN(c5ccc(OC)cc5)CC4)nc4c3c(=O)[nH]c(=O)n4C)CC2)cc1
InChIInChI=1S/C37H44N12O6/c1-42-30-28(32(50)40-36(42)52)48(34(38-30)46-20-16-44(17-21-46)24-6-10-26(54-3)11-7-24)14-5-15-49-29-31(43(2)37(53)41-33(29)51)39-35(49)47-22-18-45(19-23-47)25-8-12-27(55-4)13-9-25/h6-13H,5,14-23H2,1-4H3,(H,40,50,52)(H,41,51,53)
InChIKeyZOKMJELQFVABMT-UHFFFAOYSA-N
XLogP0.92
TPSA176.78 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds10
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500752.84
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze 8-[4-(4-methoxyphenyl)piperazin-1-yl]-7-[3-[8-[4-(4-methoxyphenyl)piperazin-1-yl]-3-methyl-2,6-dioxopurin-7-yl]propyl]-3-methylpurine-2,6-dione with MolForge

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Related Compounds

7-(2-hydroxyethyl)-8-[4-(4-methoxyphenyl)piperazin-1-yl]-3-methylpurine-2,6-dione
CID 3759439
7-[(2R)-2-hydroxy-3-naphthalen-2-yloxypropyl]-8-[4-(4-methoxyphenyl)piperazin-1-yl]-3-methylpurine-2,6-dione
CID 98333571
7-[2-(4-methoxyphenyl)ethyl]-3-methyl-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione
CID 7010840
8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-3-methyl-7-(2-oxopropyl)purine-2,6-dione
CID 4908681
7-[(2R)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methyl-8-morpholin-4-ylpurine-2,6-dione
CID 1014459
7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methyl-8-pyrrolidin-1-ylpurine-2,6-dione
CID 3144895
8-[4-(3-chlorophenyl)piperazin-1-yl]-7-hexyl-3-methylpurine-2,6-dione
CID 663057
7-(2-methoxyethyl)-3-methyl-8-pyrrolidin-1-ylpurine-2,6-dione
CID 2988615
7-[(2S)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methyl-8-piperidin-1-ylpurine-2,6-dione
CID 1048854
8-(azepan-1-yl)-7-[(2R)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methylpurine-2,6-dione
CID 982349
8-(4-ethylpiperazin-1-yl)-7-heptyl-3-methylpurine-2,6-dione
CID 3795266
3-methyl-8-morpholin-4-yl-7-nonylpurine-2,6-dione
CID 3065137

Frequently Asked Questions

What is the IUPAC name of 8-[4-(4-methoxyphenyl)piperazin-1-yl]-7-[3-[8-[4-(4-methoxyphenyl)piperazin-1-yl]-3-methyl-2,6-dioxopurin-7-yl]propyl]-3-methylpurine-2,6-dione?
The IUPAC name of 8-[4-(4-methoxyphenyl)piperazin-1-yl]-7-[3-[8-[4-(4-methoxyphenyl)piperazin-1-yl]-3-methyl-2,6-dioxopurin-7-yl]propyl]-3-methylpurine-2,6-dione (CID 44967589) is 8-[4-(4-methoxyphenyl)piperazin-1-yl]-7-[3-[8-[4-(4-methoxyphenyl)piperazin-1-yl]-3-methyl-2,6-dioxopurin-7-yl]propyl]-3-methylpurine-2,6-dione.
What is the SMILES notation for 8-[4-(4-methoxyphenyl)piperazin-1-yl]-7-[3-[8-[4-(4-methoxyphenyl)piperazin-1-yl]-3-methyl-2,6-dioxopurin-7-yl]propyl]-3-methylpurine-2,6-dione?
The canonical SMILES for 8-[4-(4-methoxyphenyl)piperazin-1-yl]-7-[3-[8-[4-(4-methoxyphenyl)piperazin-1-yl]-3-methyl-2,6-dioxopurin-7-yl]propyl]-3-methylpurine-2,6-dione is COc1ccc(N2CCN(c3nc4c(c(=O)[nH]c(=O)n4C)n3CCCn3c(N4CCN(c5ccc(OC)cc5)CC4)nc4c3c(=O)[nH]c(=O)n4C)CC2)cc1.
What is the InChIKey of 8-[4-(4-methoxyphenyl)piperazin-1-yl]-7-[3-[8-[4-(4-methoxyphenyl)piperazin-1-yl]-3-methyl-2,6-dioxopurin-7-yl]propyl]-3-methylpurine-2,6-dione?
The InChIKey is ZOKMJELQFVABMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H44N12O6/c1-42-30-28(32(50)40-36(42)52)48(34(38-30)46-20-16-44(17-21-46)24-6-10-26(54-3)11-7-24)14-5-15-49-29-31(43(2)37(53)41-33(29)51)39-35(49)47-22-18-45(19-23-47)25-8-12-27(55-4)13-9-25/h6-13H,5,14-23H2,1-4H3,(H,40,50,52)(H,41,51,53).
What are the key properties of 8-[4-(4-methoxyphenyl)piperazin-1-yl]-7-[3-[8-[4-(4-methoxyphenyl)piperazin-1-yl]-3-methyl-2,6-dioxopurin-7-yl]propyl]-3-methylpurine-2,6-dione?
8-[4-(4-methoxyphenyl)piperazin-1-yl]-7-[3-[8-[4-(4-methoxyphenyl)piperazin-1-yl]-3-methyl-2,6-dioxopurin-7-yl]propyl]-3-methylpurine-2,6-dione has a molecular weight of 752.84 g/mol, XLogP of 0.92, 10 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-(4-methoxyphenyl)piperazin-1-yl]-7-[3-[8-[4-(4-methoxyphenyl)piperazin-1-yl]-3-methyl-2,6-dioxopurin-7-yl]propyl]-3-methylpurine-2,6-dione is sourced from PubChem (CID 44967589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).