6-[4-[4-(2-hydroxyphenyl)piperazin-1-yl]butyl]-2,4,7-trimethylpurino[7,8-a]imidazole-1,3-dione

C24H31N7O3 — CID 118736366

IUPAC6-[4-[4-(2-hydroxyphenyl)piperazin-1-yl]butyl]-2,4,7-trimethylpurino[7,8-a]imidazole-1,3-dione
SMILESCc1cn2c3c(=O)n(C)c(=O)n(C)c3nc2n1CCCCN1CCN(c2ccccc2O)CC1
InChIInChI=1S/C24H31N7O3/c1-17-16-31-20-21(26(2)24(34)27(3)22(20)33)25-23(31)30(17)11-7-6-10-28-12-14-29(15-13-28)18-8-4-5-9-19(18)32/h4-5,8-9,16,32H,6-7,10-15H2,1-3H3
InChIKeyYJXDJZLDWYWBPH-UHFFFAOYSA-N
MW465.56 g/mol
LogP1.30
Rot. Bonds6

About 6-[4-[4-(2-hydroxyphenyl)piperazin-1-yl]butyl]-2,4,7-trimethylpurino[7,8-a]imidazole-1,3-dione

6-[4-[4-(2-hydroxyphenyl)piperazin-1-yl]butyl]-2,4,7-trimethylpurino[7,8-a]imidazole-1,3-dione (PubChem CID 118736366) has the molecular formula C24H31N7O3 and a molecular weight of 465.56 g/mol. Its IUPAC name is 6-[4-[4-(2-hydroxyphenyl)piperazin-1-yl]butyl]-2,4,7-trimethylpurino[7,8-a]imidazole-1,3-dione.

Molecular Properties

Compound Name6-[4-[4-(2-hydroxyphenyl)piperazin-1-yl]butyl]-2,4,7-trimethylpurino[7,8-a]imidazole-1,3-dione
PubChem CID118736366
Molecular FormulaC24H31N7O3
Molecular Weight465.56 g/mol
Exact Mass465.25
IUPAC Name6-[4-[4-(2-hydroxyphenyl)piperazin-1-yl]butyl]-2,4,7-trimethylpurino[7,8-a]imidazole-1,3-dione
SMILESCc1cn2c3c(=O)n(C)c(=O)n(C)c3nc2n1CCCCN1CCN(c2ccccc2O)CC1
InChIInChI=1S/C24H31N7O3/c1-17-16-31-20-21(26(2)24(34)27(3)22(20)33)25-23(31)30(17)11-7-6-10-28-12-14-29(15-13-28)18-8-4-5-9-19(18)32/h4-5,8-9,16,32H,6-7,10-15H2,1-3H3
InChIKeyYJXDJZLDWYWBPH-UHFFFAOYSA-N
XLogP1.30
TPSA92.94 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.56
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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 6-[4-[4-(2-hydroxyphenyl)piperazin-1-yl]butyl]-2,4,7-trimethylpurino[7,8-a]imidazole-1,3-dione?
The IUPAC name of 6-[4-[4-(2-hydroxyphenyl)piperazin-1-yl]butyl]-2,4,7-trimethylpurino[7,8-a]imidazole-1,3-dione (CID 118736366) is 6-[4-[4-(2-hydroxyphenyl)piperazin-1-yl]butyl]-2,4,7-trimethylpurino[7,8-a]imidazole-1,3-dione.
What is the SMILES notation for 6-[4-[4-(2-hydroxyphenyl)piperazin-1-yl]butyl]-2,4,7-trimethylpurino[7,8-a]imidazole-1,3-dione?
The canonical SMILES for 6-[4-[4-(2-hydroxyphenyl)piperazin-1-yl]butyl]-2,4,7-trimethylpurino[7,8-a]imidazole-1,3-dione is Cc1cn2c3c(=O)n(C)c(=O)n(C)c3nc2n1CCCCN1CCN(c2ccccc2O)CC1.
What is the InChIKey of 6-[4-[4-(2-hydroxyphenyl)piperazin-1-yl]butyl]-2,4,7-trimethylpurino[7,8-a]imidazole-1,3-dione?
The InChIKey is YJXDJZLDWYWBPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N7O3/c1-17-16-31-20-21(26(2)24(34)27(3)22(20)33)25-23(31)30(17)11-7-6-10-28-12-14-29(15-13-28)18-8-4-5-9-19(18)32/h4-5,8-9,16,32H,6-7,10-15H2,1-3H3.
What are the key properties of 6-[4-[4-(2-hydroxyphenyl)piperazin-1-yl]butyl]-2,4,7-trimethylpurino[7,8-a]imidazole-1,3-dione?
6-[4-[4-(2-hydroxyphenyl)piperazin-1-yl]butyl]-2,4,7-trimethylpurino[7,8-a]imidazole-1,3-dione has a molecular weight of 465.56 g/mol, XLogP of 1.30, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[4-(2-hydroxyphenyl)piperazin-1-yl]butyl]-2,4,7-trimethylpurino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 118736366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).