8-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-7-hexyl-3-methylpurine-2,6-dione

C19H31N5O2 — CID 7023479

IUPAC8-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-7-hexyl-3-methylpurine-2,6-dione
SMILESCCCCCCn1c(N2C[C@H](C)C[C@H](C)C2)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C19H31N5O2/c1-5-6-7-8-9-24-15-16(22(4)19(26)21-17(15)25)20-18(24)23-11-13(2)10-14(3)12-23/h13-14H,5-12H2,1-4H3,(H,21,25,26)/t13-,14+
InChIKeyNGRNMTFPXUKXHB-OKILXGFUSA-N
MW361.49 g/mol
LogP2.49
Rot. Bonds6

About 8-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-7-hexyl-3-methylpurine-2,6-dione

8-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-7-hexyl-3-methylpurine-2,6-dione (PubChem CID 7023479) has the molecular formula C19H31N5O2 and a molecular weight of 361.49 g/mol. Its IUPAC name is 8-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-7-hexyl-3-methylpurine-2,6-dione.

Molecular Properties

Compound Name8-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-7-hexyl-3-methylpurine-2,6-dione
PubChem CID7023479
Molecular FormulaC19H31N5O2
Molecular Weight361.49 g/mol
Exact Mass361.25
IUPAC Name8-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-7-hexyl-3-methylpurine-2,6-dione
SMILESCCCCCCn1c(N2C[C@H](C)C[C@H](C)C2)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C19H31N5O2/c1-5-6-7-8-9-24-15-16(22(4)19(26)21-17(15)25)20-18(24)23-11-13(2)10-14(3)12-23/h13-14H,5-12H2,1-4H3,(H,21,25,26)/t13-,14+
InChIKeyNGRNMTFPXUKXHB-OKILXGFUSA-N
XLogP2.49
TPSA75.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.49
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 8-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-7-hexyl-3-methylpurine-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

3-methyl-8-(3-methylpiperidin-1-yl)-7-pentylpurine-2,6-dione
CID 3996426
8-(3,5-dimethylpiperidin-1-yl)-7-(2-methoxyethyl)-3-methylpurine-2,6-dione
CID 3157419
8-(4-ethylpiperazin-1-yl)-7-heptyl-3-methylpurine-2,6-dione
CID 3795266
3-methyl-8-morpholin-4-yl-7-nonylpurine-2,6-dione
CID 3065137
8-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-3-methyl-7-(3-phenylpropyl)purine-2,6-dione
CID 1394969
8-(4-acetylpiperazin-1-yl)-7-hexyl-3-methylpurine-2,6-dione
CID 66491456
3-methyl-7-pentyl-8-piperazin-4-ium-1-ylpurine-2,6-dione
CID 6999623
3-methyl-8-(4-methylpiperidin-1-yl)-7-propylpurine-2,6-dione
CID 16812242
8-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-3-methyl-7-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]purine-2,6-dione
CID 6998161
7-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]-8-(3,5-dimethylpiperidin-1-yl)-3-methylpurine-2,6-dione
CID 4892268
8-[4-(3-chlorophenyl)piperazin-1-yl]-7-hexyl-3-methylpurine-2,6-dione
CID 663057
7-[3-(1,3-benzoxazol-2-ylsulfanyl)propyl]-8-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-3-methylpurine-2,6-dione
CID 41299976

Frequently Asked Questions

What is the IUPAC name of 8-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-7-hexyl-3-methylpurine-2,6-dione?
The IUPAC name of 8-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-7-hexyl-3-methylpurine-2,6-dione (CID 7023479) is 8-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-7-hexyl-3-methylpurine-2,6-dione.
What is the SMILES notation for 8-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-7-hexyl-3-methylpurine-2,6-dione?
The canonical SMILES for 8-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-7-hexyl-3-methylpurine-2,6-dione is CCCCCCn1c(N2C[C@H](C)C[C@H](C)C2)nc2c1c(=O)[nH]c(=O)n2C.
What is the InChIKey of 8-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-7-hexyl-3-methylpurine-2,6-dione?
The InChIKey is NGRNMTFPXUKXHB-OKILXGFUSA-N. The full InChI is InChI=1S/C19H31N5O2/c1-5-6-7-8-9-24-15-16(22(4)19(26)21-17(15)25)20-18(24)23-11-13(2)10-14(3)12-23/h13-14H,5-12H2,1-4H3,(H,21,25,26)/t13-,14+.
What are the key properties of 8-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-7-hexyl-3-methylpurine-2,6-dione?
8-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-7-hexyl-3-methylpurine-2,6-dione has a molecular weight of 361.49 g/mol, XLogP of 2.49, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-7-hexyl-3-methylpurine-2,6-dione is sourced from PubChem (CID 7023479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).