8-(azepan-1-ium-1-ylidene)-7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-1,3-dimethyl-5H-purine-2,6-dione

C23H32N5O5+ — CID 78212711

IUPAC8-(azepan-1-ium-1-ylidene)-7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-1,3-dimethyl-5H-purine-2,6-dione
SMILESCOc1ccc(OCC(O)CN2C(=[N+]3CCCCCC3)N=C3C2C(=O)N(C)C(=O)N3C)cc1
InChIInChI=1S/C23H32N5O5/c1-25-20-19(21(30)26(2)23(25)31)28(22(24-20)27-12-6-4-5-7-13-27)14-16(29)15-33-18-10-8-17(32-3)9-11-18/h8-11,16,19,29H,4-7,12-15H2,1-3H3/q+1
InChIKeyQCRVZONTVJQDNO-UHFFFAOYSA-N
MW458.54 g/mol
LogP0.98
Rot. Bonds6

About 8-(azepan-1-ium-1-ylidene)-7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-1,3-dimethyl-5H-purine-2,6-dione

8-(azepan-1-ium-1-ylidene)-7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-1,3-dimethyl-5H-purine-2,6-dione (PubChem CID 78212711) has the molecular formula C23H32N5O5+ and a molecular weight of 458.54 g/mol. Its IUPAC name is 8-(azepan-1-ium-1-ylidene)-7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-1,3-dimethyl-5H-purine-2,6-dione.

Molecular Properties

Compound Name8-(azepan-1-ium-1-ylidene)-7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-1,3-dimethyl-5H-purine-2,6-dione
PubChem CID78212711
Molecular FormulaC23H32N5O5+
Molecular Weight458.54 g/mol
Exact Mass458.24
IUPAC Name8-(azepan-1-ium-1-ylidene)-7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-1,3-dimethyl-5H-purine-2,6-dione
SMILESCOc1ccc(OCC(O)CN2C(=[N+]3CCCCCC3)N=C3C2C(=O)N(C)C(=O)N3C)cc1
InChIInChI=1S/C23H32N5O5/c1-25-20-19(21(30)26(2)23(25)31)28(22(24-20)27-12-6-4-5-7-13-27)14-16(29)15-33-18-10-8-17(32-3)9-11-18/h8-11,16,19,29H,4-7,12-15H2,1-3H3/q+1
InChIKeyQCRVZONTVJQDNO-UHFFFAOYSA-N
XLogP0.98
TPSA97.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.54
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 8-(azepan-1-ium-1-ylidene)-7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-1,3-dimethyl-5H-purine-2,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-1,3-dimethyl-8-piperidin-1-ium-1-ylidene-5H-purine-2,6-dione
CID 78212709
7-[3-(3,4-dimethylphenoxy)-2-hydroxypropyl]-1,3-dimethyl-8-(3-methylpiperidin-1-ium-1-ylidene)-5H-purine-2,6-dione
CID 73327935
7-(2-hydroxy-2-phenylethyl)-1,3-dimethyl-8-piperidin-1-ium-1-ylidene-5H-purine-2,6-dione
CID 74609694
7-[3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-1,3-dimethyl-8-(3-methylpiperidin-1-ium-1-ylidene)-5H-purine-2,6-dione
CID 73328934
1,3-dimethyl-7-(3-oxobutan-2-yl)-8-piperidin-1-ium-1-ylidene-5H-purine-2,6-dione
CID 78206274
8-bromo-7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methyl-4,5-dihydropurine-2,6-dione
CID 78202269
methyl 2-[[7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl]sulfanyl]acetate
CID 73453220
7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-1,3-dimethyl-8-(2-morpholin-4-ylethylamino)-5H-purin-7-ium-2,6-dione
CID 73327893
1,3-dimethyl-8-(4-methylpiperidin-1-ium-1-ylidene)-7-(2-pyrimidin-2-ylsulfanylethyl)-5H-purine-2,6-dione
CID 78343082
8-(azepan-1-yl)-7-[3-(3,4-dimethylphenoxy)-2-hydroxypropyl]-1,3-dimethyl-4,5-dihydropurine-2,6-dione
CID 73327642
ethyl 4-[1,3-dimethyl-2,6-dioxo-7-(2-pyrimidin-2-ylsulfanylethyl)-5H-purin-8-ylidene]piperazin-4-ium-1-carboxylate
CID 78356655
8-anilino-7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methyl-4,5-dihydropurine-2,6-dione
CID 78212981

Frequently Asked Questions

What is the IUPAC name of 8-(azepan-1-ium-1-ylidene)-7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-1,3-dimethyl-5H-purine-2,6-dione?
The IUPAC name of 8-(azepan-1-ium-1-ylidene)-7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-1,3-dimethyl-5H-purine-2,6-dione (CID 78212711) is 8-(azepan-1-ium-1-ylidene)-7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-1,3-dimethyl-5H-purine-2,6-dione.
What is the SMILES notation for 8-(azepan-1-ium-1-ylidene)-7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-1,3-dimethyl-5H-purine-2,6-dione?
The canonical SMILES for 8-(azepan-1-ium-1-ylidene)-7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-1,3-dimethyl-5H-purine-2,6-dione is COc1ccc(OCC(O)CN2C(=[N+]3CCCCCC3)N=C3C2C(=O)N(C)C(=O)N3C)cc1.
What is the InChIKey of 8-(azepan-1-ium-1-ylidene)-7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-1,3-dimethyl-5H-purine-2,6-dione?
The InChIKey is QCRVZONTVJQDNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N5O5/c1-25-20-19(21(30)26(2)23(25)31)28(22(24-20)27-12-6-4-5-7-13-27)14-16(29)15-33-18-10-8-17(32-3)9-11-18/h8-11,16,19,29H,4-7,12-15H2,1-3H3/q+1.
What are the key properties of 8-(azepan-1-ium-1-ylidene)-7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-1,3-dimethyl-5H-purine-2,6-dione?
8-(azepan-1-ium-1-ylidene)-7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-1,3-dimethyl-5H-purine-2,6-dione has a molecular weight of 458.54 g/mol, XLogP of 0.98, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(azepan-1-ium-1-ylidene)-7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-1,3-dimethyl-5H-purine-2,6-dione is sourced from PubChem (CID 78212711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).