8-(azepan-1-yl)-7-[3-(4-chlorophenoxy)-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione

C22H28ClN5O4 — CID 659113

IUPAC8-(azepan-1-yl)-7-[3-(4-chlorophenoxy)-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(N3CCCCCC3)n2CC(O)COc2ccc(Cl)cc2)n(C)c1=O
InChIInChI=1S/C22H28ClN5O4/c1-25-19-18(20(30)26(2)22(25)31)28(21(24-19)27-11-5-3-4-6-12-27)13-16(29)14-32-17-9-7-15(23)8-10-17/h7-10,16,29H,3-6,11-14H2,1-2H3
InChIKeyOIGWQJVRUCLYGG-UHFFFAOYSA-N
MW461.95 g/mol
LogP1.91
Rot. Bonds6

About 8-(azepan-1-yl)-7-[3-(4-chlorophenoxy)-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione

8-(azepan-1-yl)-7-[3-(4-chlorophenoxy)-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione (PubChem CID 659113) has the molecular formula C22H28ClN5O4 and a molecular weight of 461.95 g/mol. Its IUPAC name is 8-(azepan-1-yl)-7-[3-(4-chlorophenoxy)-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name8-(azepan-1-yl)-7-[3-(4-chlorophenoxy)-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione
PubChem CID659113
Molecular FormulaC22H28ClN5O4
Molecular Weight461.95 g/mol
Exact Mass461.18
IUPAC Name8-(azepan-1-yl)-7-[3-(4-chlorophenoxy)-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(N3CCCCCC3)n2CC(O)COc2ccc(Cl)cc2)n(C)c1=O
InChIInChI=1S/C22H28ClN5O4/c1-25-19-18(20(30)26(2)22(25)31)28(21(24-19)27-11-5-3-4-6-12-27)13-16(29)14-32-17-9-7-15(23)8-10-17/h7-10,16,29H,3-6,11-14H2,1-2H3
InChIKeyOIGWQJVRUCLYGG-UHFFFAOYSA-N
XLogP1.91
TPSA94.52 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.95
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 8-(azepan-1-yl)-7-[3-(4-chlorophenoxy)-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 8-(azepan-1-yl)-7-[3-(4-chlorophenoxy)-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione (CID 659113) is 8-(azepan-1-yl)-7-[3-(4-chlorophenoxy)-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 8-(azepan-1-yl)-7-[3-(4-chlorophenoxy)-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 8-(azepan-1-yl)-7-[3-(4-chlorophenoxy)-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione is Cn1c(=O)c2c(nc(N3CCCCCC3)n2CC(O)COc2ccc(Cl)cc2)n(C)c1=O.
What is the InChIKey of 8-(azepan-1-yl)-7-[3-(4-chlorophenoxy)-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione?
The InChIKey is OIGWQJVRUCLYGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClN5O4/c1-25-19-18(20(30)26(2)22(25)31)28(21(24-19)27-11-5-3-4-6-12-27)13-16(29)14-32-17-9-7-15(23)8-10-17/h7-10,16,29H,3-6,11-14H2,1-2H3.
What are the key properties of 8-(azepan-1-yl)-7-[3-(4-chlorophenoxy)-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione?
8-(azepan-1-yl)-7-[3-(4-chlorophenoxy)-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione has a molecular weight of 461.95 g/mol, XLogP of 1.91, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(azepan-1-yl)-7-[3-(4-chlorophenoxy)-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 659113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).