7-[10-[4-(3-ethoxyphenyl)piperazin-1-yl]decyl]-1,3-dimethylpurine-2,6-dione

C29H44N6O3 — CID 70525913

IUPAC7-[10-[4-(3-ethoxyphenyl)piperazin-1-yl]decyl]-1,3-dimethylpurine-2,6-dione
SMILESCCOc1cccc(N2CCN(CCCCCCCCCCn3cnc4c3c(=O)n(C)c(=O)n4C)CC2)c1
InChIInChI=1S/C29H44N6O3/c1-4-38-25-15-13-14-24(22-25)34-20-18-33(19-21-34)16-11-9-7-5-6-8-10-12-17-35-23-30-27-26(35)28(36)32(3)29(37)31(27)2/h13-15,22-23H,4-12,16-21H2,1-3H3
InChIKeyWFMDFYDJYBHHSU-UHFFFAOYSA-N
MW524.71 g/mol
LogP3.78
Rot. Bonds14

About 7-[10-[4-(3-ethoxyphenyl)piperazin-1-yl]decyl]-1,3-dimethylpurine-2,6-dione

7-[10-[4-(3-ethoxyphenyl)piperazin-1-yl]decyl]-1,3-dimethylpurine-2,6-dione (PubChem CID 70525913) has the molecular formula C29H44N6O3 and a molecular weight of 524.71 g/mol. Its IUPAC name is 7-[10-[4-(3-ethoxyphenyl)piperazin-1-yl]decyl]-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name7-[10-[4-(3-ethoxyphenyl)piperazin-1-yl]decyl]-1,3-dimethylpurine-2,6-dione
PubChem CID70525913
Molecular FormulaC29H44N6O3
Molecular Weight524.71 g/mol
Exact Mass524.35
IUPAC Name7-[10-[4-(3-ethoxyphenyl)piperazin-1-yl]decyl]-1,3-dimethylpurine-2,6-dione
SMILESCCOc1cccc(N2CCN(CCCCCCCCCCn3cnc4c3c(=O)n(C)c(=O)n4C)CC2)c1
InChIInChI=1S/C29H44N6O3/c1-4-38-25-15-13-14-24(22-25)34-20-18-33(19-21-34)16-11-9-7-5-6-8-10-12-17-35-23-30-27-26(35)28(36)32(3)29(37)31(27)2/h13-15,22-23H,4-12,16-21H2,1-3H3
InChIKeyWFMDFYDJYBHHSU-UHFFFAOYSA-N
XLogP3.78
TPSA77.53 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.71
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[10-[4-(3-ethoxyphenyl)piperazin-1-yl]decyl]-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 7-[10-[4-(3-ethoxyphenyl)piperazin-1-yl]decyl]-1,3-dimethylpurine-2,6-dione (CID 70525913) is 7-[10-[4-(3-ethoxyphenyl)piperazin-1-yl]decyl]-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 7-[10-[4-(3-ethoxyphenyl)piperazin-1-yl]decyl]-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 7-[10-[4-(3-ethoxyphenyl)piperazin-1-yl]decyl]-1,3-dimethylpurine-2,6-dione is CCOc1cccc(N2CCN(CCCCCCCCCCn3cnc4c3c(=O)n(C)c(=O)n4C)CC2)c1.
What is the InChIKey of 7-[10-[4-(3-ethoxyphenyl)piperazin-1-yl]decyl]-1,3-dimethylpurine-2,6-dione?
The InChIKey is WFMDFYDJYBHHSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H44N6O3/c1-4-38-25-15-13-14-24(22-25)34-20-18-33(19-21-34)16-11-9-7-5-6-8-10-12-17-35-23-30-27-26(35)28(36)32(3)29(37)31(27)2/h13-15,22-23H,4-12,16-21H2,1-3H3.
What are the key properties of 7-[10-[4-(3-ethoxyphenyl)piperazin-1-yl]decyl]-1,3-dimethylpurine-2,6-dione?
7-[10-[4-(3-ethoxyphenyl)piperazin-1-yl]decyl]-1,3-dimethylpurine-2,6-dione has a molecular weight of 524.71 g/mol, XLogP of 3.78, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[10-[4-(3-ethoxyphenyl)piperazin-1-yl]decyl]-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 70525913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).