8-(azepan-1-yl)-7-(2-methoxyethyl)-3-methyl-4,5-dihydropurine-2,6-dione

C15H25N5O3 — CID 78296243

IUPAC8-(azepan-1-yl)-7-(2-methoxyethyl)-3-methyl-4,5-dihydropurine-2,6-dione
SMILESCOCCN1C(N2CCCCCC2)=NC2C1C(=O)NC(=O)N2C
InChIInChI=1S/C15H25N5O3/c1-18-12-11(13(21)17-15(18)22)20(9-10-23-2)14(16-12)19-7-5-3-4-6-8-19/h11-12H,3-10H2,1-2H3,(H,17,21,22)
InChIKeyNSVHDQVJTMQUOY-UHFFFAOYSA-N
MW323.40 g/mol
LogP0.06
Rot. Bonds3

About 8-(azepan-1-yl)-7-(2-methoxyethyl)-3-methyl-4,5-dihydropurine-2,6-dione

8-(azepan-1-yl)-7-(2-methoxyethyl)-3-methyl-4,5-dihydropurine-2,6-dione (PubChem CID 78296243) has the molecular formula C15H25N5O3 and a molecular weight of 323.40 g/mol. Its IUPAC name is 8-(azepan-1-yl)-7-(2-methoxyethyl)-3-methyl-4,5-dihydropurine-2,6-dione.

Molecular Properties

Compound Name8-(azepan-1-yl)-7-(2-methoxyethyl)-3-methyl-4,5-dihydropurine-2,6-dione
PubChem CID78296243
Molecular FormulaC15H25N5O3
Molecular Weight323.40 g/mol
Exact Mass323.20
IUPAC Name8-(azepan-1-yl)-7-(2-methoxyethyl)-3-methyl-4,5-dihydropurine-2,6-dione
SMILESCOCCN1C(N2CCCCCC2)=NC2C1C(=O)NC(=O)N2C
InChIInChI=1S/C15H25N5O3/c1-18-12-11(13(21)17-15(18)22)20(9-10-23-2)14(16-12)19-7-5-3-4-6-8-19/h11-12H,3-10H2,1-2H3,(H,17,21,22)
InChIKeyNSVHDQVJTMQUOY-UHFFFAOYSA-N
XLogP0.06
TPSA77.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 50.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 8-(azepan-1-yl)-7-(2-methoxyethyl)-3-methyl-4,5-dihydropurine-2,6-dione with MolForge

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Launch Full Analysis

Related Compounds

1,3,9-trimethyl-6,7,8,9,10,11a-hexahydro-4aH-purino[7,8-a][1,3]diazepine-2,4-dione
CID 357305
1,3,7-trimethyl-8-(2-morpholin-4-ium-4-ylethylamino)-5,9-dihydro-4H-purin-7-ium-2,6-dione
CID 4090639
1,3,7-trimethyl-8-(2-morpholin-4-ylethylamino)-5,9-dihydro-4H-purin-7-ium-2,6-dione
CID 4090640
(4S,5R)-1,3,7-trimethyl-8-(2-morpholin-4-ium-4-ylethylamino)-5,9-dihydro-4H-purin-7-ium-2,6-dione
CID 6936424
(4S,5R)-1,3,7-trimethyl-8-(2-morpholin-4-ylethylamino)-5,9-dihydro-4H-purin-7-ium-2,6-dione
CID 6936425
(4R,5R)-1,3,7-trimethyl-8-(2-morpholin-4-ium-4-ylethylamino)-5,9-dihydro-4H-purin-7-ium-2,6-dione
CID 6936426
(4R,5R)-1,3,7-trimethyl-8-(2-morpholin-4-ylethylamino)-5,9-dihydro-4H-purin-7-ium-2,6-dione
CID 6936427
(4S,5S)-1,3,7-trimethyl-8-(2-morpholin-4-ium-4-ylethylamino)-5,9-dihydro-4H-purin-7-ium-2,6-dione
CID 6936428
(4S,5S)-1,3,7-trimethyl-8-(2-morpholin-4-ylethylamino)-5,9-dihydro-4H-purin-7-ium-2,6-dione
CID 6936429
(4R,5S)-1,3,7-trimethyl-8-(2-morpholin-4-ium-4-ylethylamino)-5,9-dihydro-4H-purin-7-ium-2,6-dione
CID 6936430
(4R,5S)-1,3,7-trimethyl-8-(2-morpholin-4-ylethylamino)-5,9-dihydro-4H-purin-7-ium-2,6-dione
CID 6936431
Methyl 2-[8-(dimethylamino)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]acetate
CID 45053491

Frequently Asked Questions

What is the IUPAC name of 8-(azepan-1-yl)-7-(2-methoxyethyl)-3-methyl-4,5-dihydropurine-2,6-dione?
The IUPAC name of 8-(azepan-1-yl)-7-(2-methoxyethyl)-3-methyl-4,5-dihydropurine-2,6-dione (CID 78296243) is 8-(azepan-1-yl)-7-(2-methoxyethyl)-3-methyl-4,5-dihydropurine-2,6-dione.
What is the SMILES notation for 8-(azepan-1-yl)-7-(2-methoxyethyl)-3-methyl-4,5-dihydropurine-2,6-dione?
The canonical SMILES for 8-(azepan-1-yl)-7-(2-methoxyethyl)-3-methyl-4,5-dihydropurine-2,6-dione is COCCN1C(N2CCCCCC2)=NC2C1C(=O)NC(=O)N2C.
What is the InChIKey of 8-(azepan-1-yl)-7-(2-methoxyethyl)-3-methyl-4,5-dihydropurine-2,6-dione?
The InChIKey is NSVHDQVJTMQUOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N5O3/c1-18-12-11(13(21)17-15(18)22)20(9-10-23-2)14(16-12)19-7-5-3-4-6-8-19/h11-12H,3-10H2,1-2H3,(H,17,21,22).
What are the key properties of 8-(azepan-1-yl)-7-(2-methoxyethyl)-3-methyl-4,5-dihydropurine-2,6-dione?
8-(azepan-1-yl)-7-(2-methoxyethyl)-3-methyl-4,5-dihydropurine-2,6-dione has a molecular weight of 323.40 g/mol, XLogP of 0.06, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(azepan-1-yl)-7-(2-methoxyethyl)-3-methyl-4,5-dihydropurine-2,6-dione is sourced from PubChem (CID 78296243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).