8-[(dibenzylamino)methyl]-1,3-dimethyl-7-octylpurine-2,6-dione

C30H39N5O2 — CID 5026553

IUPAC8-[(dibenzylamino)methyl]-1,3-dimethyl-7-octylpurine-2,6-dione
SMILESCCCCCCCCn1c(CN(Cc2ccccc2)Cc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C30H39N5O2/c1-4-5-6-7-8-15-20-35-26(31-28-27(35)29(36)33(3)30(37)32(28)2)23-34(21-24-16-11-9-12-17-24)22-25-18-13-10-14-19-25/h9-14,16-19H,4-8,15,20-23H2,1-3H3
InChIKeyDQQGGCJXUQNJFK-UHFFFAOYSA-N
MW501.68 g/mol
LogP5.00
Rot. Bonds13

About 8-[(dibenzylamino)methyl]-1,3-dimethyl-7-octylpurine-2,6-dione

8-[(dibenzylamino)methyl]-1,3-dimethyl-7-octylpurine-2,6-dione (PubChem CID 5026553) has the molecular formula C30H39N5O2 and a molecular weight of 501.68 g/mol. Its IUPAC name is 8-[(dibenzylamino)methyl]-1,3-dimethyl-7-octylpurine-2,6-dione.

Molecular Properties

Compound Name8-[(dibenzylamino)methyl]-1,3-dimethyl-7-octylpurine-2,6-dione
PubChem CID5026553
Molecular FormulaC30H39N5O2
Molecular Weight501.68 g/mol
Exact Mass501.31
IUPAC Name8-[(dibenzylamino)methyl]-1,3-dimethyl-7-octylpurine-2,6-dione
SMILESCCCCCCCCn1c(CN(Cc2ccccc2)Cc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C30H39N5O2/c1-4-5-6-7-8-15-20-35-26(31-28-27(35)29(36)33(3)30(37)32(28)2)23-34(21-24-16-11-9-12-17-24)22-25-18-13-10-14-19-25/h9-14,16-19H,4-8,15,20-23H2,1-3H3
InChIKeyDQQGGCJXUQNJFK-UHFFFAOYSA-N
XLogP5.00
TPSA65.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.68
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

8-[(dibenzylamino)methyl]-1,3-dimethyl-7-octadecylpurine-2,6-dione
CID 3309843
8-[(4-benzylpiperazin-1-yl)methyl]-7-hexyl-1,3-dimethylpurine-2,6-dione
CID 666712
8-benzylsulfanyl-1,3-dimethyl-7-pentylpurine-2,6-dione
CID 3672300
8-[(dibenzylamino)methyl]-1,3-dimethyl-7-[(2R)-3-oxobutan-2-yl]purine-2,6-dione
CID 40789284
8-[[benzyl(methyl)amino]methyl]-7-[(2R)-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione
CID 7137530
7-heptyl-1,3-dimethyl-8-methylsulfanylpurine-2,6-dione
CID 2967939
8-[benzyl(methyl)amino]-1,3-dimethyl-7-(3-phenylpropyl)purine-2,6-dione
CID 659536
8-bromo-1,3-dimethyl-7-nonylpurine-2,6-dione
CID 82018549
8-bromo-7-heptyl-1,3-dimethylpurine-2,6-dione
CID 3137699
7-hexyl-1,3-dimethyl-8-(naphthalen-1-ylmethylsulfanyl)purine-2,6-dione
CID 3418838
1,3-dimethyl-8-(morpholin-4-ylmethyl)-7-octylpurine-2,6-dione
CID 4310898
8-(3-aminopropyl)-7-butyl-1,3-dimethylpurine-2,6-dione
CID 82463916

Frequently Asked Questions

What is the IUPAC name of 8-[(dibenzylamino)methyl]-1,3-dimethyl-7-octylpurine-2,6-dione?
The IUPAC name of 8-[(dibenzylamino)methyl]-1,3-dimethyl-7-octylpurine-2,6-dione (CID 5026553) is 8-[(dibenzylamino)methyl]-1,3-dimethyl-7-octylpurine-2,6-dione.
What is the SMILES notation for 8-[(dibenzylamino)methyl]-1,3-dimethyl-7-octylpurine-2,6-dione?
The canonical SMILES for 8-[(dibenzylamino)methyl]-1,3-dimethyl-7-octylpurine-2,6-dione is CCCCCCCCn1c(CN(Cc2ccccc2)Cc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of 8-[(dibenzylamino)methyl]-1,3-dimethyl-7-octylpurine-2,6-dione?
The InChIKey is DQQGGCJXUQNJFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N5O2/c1-4-5-6-7-8-15-20-35-26(31-28-27(35)29(36)33(3)30(37)32(28)2)23-34(21-24-16-11-9-12-17-24)22-25-18-13-10-14-19-25/h9-14,16-19H,4-8,15,20-23H2,1-3H3.
What are the key properties of 8-[(dibenzylamino)methyl]-1,3-dimethyl-7-octylpurine-2,6-dione?
8-[(dibenzylamino)methyl]-1,3-dimethyl-7-octylpurine-2,6-dione has a molecular weight of 501.68 g/mol, XLogP of 5.00, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(dibenzylamino)methyl]-1,3-dimethyl-7-octylpurine-2,6-dione is sourced from PubChem (CID 5026553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).