8-(azepan-1-yl)-3-methyl-7-(2-methylprop-2-enyl)purine-2,6-dione

C16H23N5O2 — CID 741827

IUPAC8-(azepan-1-yl)-3-methyl-7-(2-methylprop-2-enyl)purine-2,6-dione
SMILESC=C(C)Cn1c(N2CCCCCC2)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C16H23N5O2/c1-11(2)10-21-12-13(19(3)16(23)18-14(12)22)17-15(21)20-8-6-4-5-7-9-20/h1,4-10H2,2-3H3,(H,18,22,23)
InChIKeyPGZWZZCLTUEWOL-UHFFFAOYSA-N
MW317.39 g/mol
LogP1.38
Rot. Bonds3

About 8-(azepan-1-yl)-3-methyl-7-(2-methylprop-2-enyl)purine-2,6-dione

8-(azepan-1-yl)-3-methyl-7-(2-methylprop-2-enyl)purine-2,6-dione (PubChem CID 741827) has the molecular formula C16H23N5O2 and a molecular weight of 317.39 g/mol. Its IUPAC name is 8-(azepan-1-yl)-3-methyl-7-(2-methylprop-2-enyl)purine-2,6-dione.

Molecular Properties

Compound Name8-(azepan-1-yl)-3-methyl-7-(2-methylprop-2-enyl)purine-2,6-dione
PubChem CID741827
Molecular FormulaC16H23N5O2
Molecular Weight317.39 g/mol
Exact Mass317.19
IUPAC Name8-(azepan-1-yl)-3-methyl-7-(2-methylprop-2-enyl)purine-2,6-dione
SMILESC=C(C)Cn1c(N2CCCCCC2)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C16H23N5O2/c1-11(2)10-21-12-13(19(3)16(23)18-14(12)22)17-15(21)20-8-6-4-5-7-9-20/h1,4-10H2,2-3H3,(H,18,22,23)
InChIKeyPGZWZZCLTUEWOL-UHFFFAOYSA-N
XLogP1.38
TPSA75.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

8-[4-(2-chlorophenyl)piperazin-1-yl]-3-methyl-7-(2-methylprop-2-enyl)purine-2,6-dione
CID 986786
methyl 2-(3-methyl-2,6-dioxo-8-piperidin-1-ylpurin-7-yl)acetate
CID 3505877
3-methyl-7-[2-methyl-3-(3-methyl-2,6-dioxo-8-piperidin-1-ylpurin-7-yl)propyl]-8-piperidin-1-ylpurine-2,6-dione
CID 44967650
3-methyl-7-[2-[2-(3-methyl-2,6-dioxo-8-piperidin-1-ylpurin-7-yl)ethoxy]ethyl]-8-piperidin-1-ylpurine-2,6-dione
CID 3920803
3-methyl-7-(2-methylprop-2-enyl)-8-[4-(2-phenylethyl)piperazin-1-yl]purine-2,6-dione
CID 4970126
8-(azepan-1-yl)-7-[(2R)-3-chloro-2-hydroxypropyl]-3-methylpurine-2,6-dione
CID 1102620
7-[(2R)-3-chloro-2-hydroxypropyl]-3-methyl-8-piperidin-1-ylpurine-2,6-dione
CID 677803
7-(2-hydrazinylethyl)-3-methyl-8-piperidin-1-ylpurine-2,6-dione
CID 5128003
7-(2-methoxyethyl)-3-methyl-8-pyrrolidin-1-ylpurine-2,6-dione
CID 2988615
7-benzyl-3-methyl-8-piperidin-1-ylpurine-2,6-dione
CID 679995
7-[2-(azepan-1-ium-1-yl)ethyl]-8-(azepan-1-yl)-3-methylpurine-2,6-dione
CID 6965336
3-methyl-8-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-7-(2-methylprop-2-enyl)purine-2,6-dione
CID 3164283

Frequently Asked Questions

What is the IUPAC name of 8-(azepan-1-yl)-3-methyl-7-(2-methylprop-2-enyl)purine-2,6-dione?
The IUPAC name of 8-(azepan-1-yl)-3-methyl-7-(2-methylprop-2-enyl)purine-2,6-dione (CID 741827) is 8-(azepan-1-yl)-3-methyl-7-(2-methylprop-2-enyl)purine-2,6-dione.
What is the SMILES notation for 8-(azepan-1-yl)-3-methyl-7-(2-methylprop-2-enyl)purine-2,6-dione?
The canonical SMILES for 8-(azepan-1-yl)-3-methyl-7-(2-methylprop-2-enyl)purine-2,6-dione is C=C(C)Cn1c(N2CCCCCC2)nc2c1c(=O)[nH]c(=O)n2C.
What is the InChIKey of 8-(azepan-1-yl)-3-methyl-7-(2-methylprop-2-enyl)purine-2,6-dione?
The InChIKey is PGZWZZCLTUEWOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5O2/c1-11(2)10-21-12-13(19(3)16(23)18-14(12)22)17-15(21)20-8-6-4-5-7-9-20/h1,4-10H2,2-3H3,(H,18,22,23).
What are the key properties of 8-(azepan-1-yl)-3-methyl-7-(2-methylprop-2-enyl)purine-2,6-dione?
8-(azepan-1-yl)-3-methyl-7-(2-methylprop-2-enyl)purine-2,6-dione has a molecular weight of 317.39 g/mol, XLogP of 1.38, 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)-3-methyl-7-(2-methylprop-2-enyl)purine-2,6-dione is sourced from PubChem (CID 741827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).