8-(azepan-1-yl)-1,3-dimethyl-7-phenacylpurine-2,6-dione

C21H25N5O3 — CID 645616

IUPAC8-(azepan-1-yl)-1,3-dimethyl-7-phenacylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(N3CCCCCC3)n2CC(=O)c2ccccc2)n(C)c1=O
InChIInChI=1S/C21H25N5O3/c1-23-18-17(19(28)24(2)21(23)29)26(14-16(27)15-10-6-5-7-11-15)20(22-18)25-12-8-3-4-9-13-25/h5-7,10-11H,3-4,8-9,12-14H2,1-2H3
InChIKeyLZRWUNJOJNESJL-UHFFFAOYSA-N
MW395.46 g/mol
LogP1.70
Rot. Bonds4

About 8-(azepan-1-yl)-1,3-dimethyl-7-phenacylpurine-2,6-dione

8-(azepan-1-yl)-1,3-dimethyl-7-phenacylpurine-2,6-dione (PubChem CID 645616) has the molecular formula C21H25N5O3 and a molecular weight of 395.46 g/mol. Its IUPAC name is 8-(azepan-1-yl)-1,3-dimethyl-7-phenacylpurine-2,6-dione.

Molecular Properties

Compound Name8-(azepan-1-yl)-1,3-dimethyl-7-phenacylpurine-2,6-dione
PubChem CID645616
Molecular FormulaC21H25N5O3
Molecular Weight395.46 g/mol
Exact Mass395.20
IUPAC Name8-(azepan-1-yl)-1,3-dimethyl-7-phenacylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(N3CCCCCC3)n2CC(=O)c2ccccc2)n(C)c1=O
InChIInChI=1S/C21H25N5O3/c1-23-18-17(19(28)24(2)21(23)29)26(14-16(27)15-10-6-5-7-11-15)20(22-18)25-12-8-3-4-9-13-25/h5-7,10-11H,3-4,8-9,12-14H2,1-2H3
InChIKeyLZRWUNJOJNESJL-UHFFFAOYSA-N
XLogP1.70
TPSA82.13 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 8-(azepan-1-yl)-1,3-dimethyl-7-phenacylpurine-2,6-dione?
The IUPAC name of 8-(azepan-1-yl)-1,3-dimethyl-7-phenacylpurine-2,6-dione (CID 645616) is 8-(azepan-1-yl)-1,3-dimethyl-7-phenacylpurine-2,6-dione.
What is the SMILES notation for 8-(azepan-1-yl)-1,3-dimethyl-7-phenacylpurine-2,6-dione?
The canonical SMILES for 8-(azepan-1-yl)-1,3-dimethyl-7-phenacylpurine-2,6-dione is Cn1c(=O)c2c(nc(N3CCCCCC3)n2CC(=O)c2ccccc2)n(C)c1=O.
What is the InChIKey of 8-(azepan-1-yl)-1,3-dimethyl-7-phenacylpurine-2,6-dione?
The InChIKey is LZRWUNJOJNESJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O3/c1-23-18-17(19(28)24(2)21(23)29)26(14-16(27)15-10-6-5-7-11-15)20(22-18)25-12-8-3-4-9-13-25/h5-7,10-11H,3-4,8-9,12-14H2,1-2H3.
What are the key properties of 8-(azepan-1-yl)-1,3-dimethyl-7-phenacylpurine-2,6-dione?
8-(azepan-1-yl)-1,3-dimethyl-7-phenacylpurine-2,6-dione has a molecular weight of 395.46 g/mol, XLogP of 1.70, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(azepan-1-yl)-1,3-dimethyl-7-phenacylpurine-2,6-dione is sourced from PubChem (CID 645616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).