8-(azepan-1-yl)-7-[3-(3,4-dimethylphenoxy)-2-hydroxypropyl]-1,3-dimethyl-4,5-dihydropurine-2,6-dione

C24H35N5O4 — CID 73327642

IUPAC8-(azepan-1-yl)-7-[3-(3,4-dimethylphenoxy)-2-hydroxypropyl]-1,3-dimethyl-4,5-dihydropurine-2,6-dione
SMILESCc1ccc(OCC(O)CN2C(N3CCCCCC3)=NC3C2C(=O)N(C)C(=O)N3C)cc1C
InChIInChI=1S/C24H35N5O4/c1-16-9-10-19(13-17(16)2)33-15-18(30)14-29-20-21(26(3)24(32)27(4)22(20)31)25-23(29)28-11-7-5-6-8-12-28/h9-10,13,18,20-21,30H,5-8,11-12,14-15H2,1-4H3
InChIKeyULODPAFYRFHECO-UHFFFAOYSA-N
MW457.58 g/mol
LogP1.81
Rot. Bonds5

About 8-(azepan-1-yl)-7-[3-(3,4-dimethylphenoxy)-2-hydroxypropyl]-1,3-dimethyl-4,5-dihydropurine-2,6-dione

8-(azepan-1-yl)-7-[3-(3,4-dimethylphenoxy)-2-hydroxypropyl]-1,3-dimethyl-4,5-dihydropurine-2,6-dione (PubChem CID 73327642) has the molecular formula C24H35N5O4 and a molecular weight of 457.58 g/mol. Its IUPAC name is 8-(azepan-1-yl)-7-[3-(3,4-dimethylphenoxy)-2-hydroxypropyl]-1,3-dimethyl-4,5-dihydropurine-2,6-dione.

Molecular Properties

Compound Name8-(azepan-1-yl)-7-[3-(3,4-dimethylphenoxy)-2-hydroxypropyl]-1,3-dimethyl-4,5-dihydropurine-2,6-dione
PubChem CID73327642
Molecular FormulaC24H35N5O4
Molecular Weight457.58 g/mol
Exact Mass457.27
IUPAC Name8-(azepan-1-yl)-7-[3-(3,4-dimethylphenoxy)-2-hydroxypropyl]-1,3-dimethyl-4,5-dihydropurine-2,6-dione
SMILESCc1ccc(OCC(O)CN2C(N3CCCCCC3)=NC3C2C(=O)N(C)C(=O)N3C)cc1C
InChIInChI=1S/C24H35N5O4/c1-16-9-10-19(13-17(16)2)33-15-18(30)14-29-20-21(26(3)24(32)27(4)22(20)31)25-23(29)28-11-7-5-6-8-12-28/h9-10,13,18,20-21,30H,5-8,11-12,14-15H2,1-4H3
InChIKeyULODPAFYRFHECO-UHFFFAOYSA-N
XLogP1.81
TPSA88.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.58
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 8-(azepan-1-yl)-7-[3-(3,4-dimethylphenoxy)-2-hydroxypropyl]-1,3-dimethyl-4,5-dihydropurine-2,6-dione with MolForge

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Related Compounds

1,3-dimethyl-7-(3-phenoxypropyl)-8-piperidin-1-yl-4,5-dihydropurine-2,6-dione
CID 74609724
7-(2-hydroxy-3-naphthalen-2-yloxypropyl)-1,3-dimethyl-8-(propan-2-ylamino)-4,5-dihydropurine-2,6-dione
CID 74609715
8-(cyclohexylamino)-7-[3-(3,4-dimethylphenoxy)-2-hydroxypropyl]-3-methyl-4,5-dihydropurine-2,6-dione
CID 73327828
1-(3,4-dimethylphenoxy)-3-pyrrolidin-1-ylpropan-2-ol
CID 2881965
7-[3-(4-ethylphenoxy)-2-hydroxypropyl]-3-methyl-8-(4-methylpiperazin-1-yl)-4,5-dihydropurine-2,6-dione
CID 74693285
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-3-(4-nitrophenoxy)propyl]-3-methyl-8-piperazin-1-yl-4,5-dihydropurine-2,6-dione
CID 74733544
7-(2-hydroxy-3-piperidin-1-ylpropyl)-1,3-dimethyl-8-phenyl-4,5-dihydropurine-2,6-dione;hydrochloride
CID 75608963
(2S)-1-(3,4-dimethylphenoxy)-3-[(2S)-2-methylpiperidin-1-yl]propan-2-ol
CID 11869840
7-(2-hydroxy-3-prop-2-enoxypropyl)-3-methyl-8-pyrrolidin-1-yl-4,5-dihydropurine-2,6-dione
CID 74688319
7-[3-(3,4-dimethylphenoxy)-2-hydroxypropyl]-8-(3-hydroxypropylamino)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 73327638
7-benzyl-1,3-dimethyl-8-morpholin-4-yl-4,5-dihydropurine-2,6-dione
CID 78212382

Frequently Asked Questions

What is the IUPAC name of 8-(azepan-1-yl)-7-[3-(3,4-dimethylphenoxy)-2-hydroxypropyl]-1,3-dimethyl-4,5-dihydropurine-2,6-dione?
The IUPAC name of 8-(azepan-1-yl)-7-[3-(3,4-dimethylphenoxy)-2-hydroxypropyl]-1,3-dimethyl-4,5-dihydropurine-2,6-dione (CID 73327642) is 8-(azepan-1-yl)-7-[3-(3,4-dimethylphenoxy)-2-hydroxypropyl]-1,3-dimethyl-4,5-dihydropurine-2,6-dione.
What is the SMILES notation for 8-(azepan-1-yl)-7-[3-(3,4-dimethylphenoxy)-2-hydroxypropyl]-1,3-dimethyl-4,5-dihydropurine-2,6-dione?
The canonical SMILES for 8-(azepan-1-yl)-7-[3-(3,4-dimethylphenoxy)-2-hydroxypropyl]-1,3-dimethyl-4,5-dihydropurine-2,6-dione is Cc1ccc(OCC(O)CN2C(N3CCCCCC3)=NC3C2C(=O)N(C)C(=O)N3C)cc1C.
What is the InChIKey of 8-(azepan-1-yl)-7-[3-(3,4-dimethylphenoxy)-2-hydroxypropyl]-1,3-dimethyl-4,5-dihydropurine-2,6-dione?
The InChIKey is ULODPAFYRFHECO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N5O4/c1-16-9-10-19(13-17(16)2)33-15-18(30)14-29-20-21(26(3)24(32)27(4)22(20)31)25-23(29)28-11-7-5-6-8-12-28/h9-10,13,18,20-21,30H,5-8,11-12,14-15H2,1-4H3.
What are the key properties of 8-(azepan-1-yl)-7-[3-(3,4-dimethylphenoxy)-2-hydroxypropyl]-1,3-dimethyl-4,5-dihydropurine-2,6-dione?
8-(azepan-1-yl)-7-[3-(3,4-dimethylphenoxy)-2-hydroxypropyl]-1,3-dimethyl-4,5-dihydropurine-2,6-dione has a molecular weight of 457.58 g/mol, XLogP of 1.81, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(azepan-1-yl)-7-[3-(3,4-dimethylphenoxy)-2-hydroxypropyl]-1,3-dimethyl-4,5-dihydropurine-2,6-dione is sourced from PubChem (CID 73327642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).