8-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-3-methyl-7-(3-phenylpropyl)purine-2,6-dione

C22H29N5O2 — CID 1394969

IUPAC8-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-3-methyl-7-(3-phenylpropyl)purine-2,6-dione
SMILESC[C@H]1C[C@H](C)CN(c2nc3c(c(=O)[nH]c(=O)n3C)n2CCCc2ccccc2)C1
InChIInChI=1S/C22H29N5O2/c1-15-12-16(2)14-26(13-15)21-23-19-18(20(28)24-22(29)25(19)3)27(21)11-7-10-17-8-5-4-6-9-17/h4-6,8-9,15-16H,7,10-14H2,1-3H3,(H,24,28,29)/t15-,16-/m0/s1
InChIKeyCYGSUXXNAZHIOM-HOTGVXAUSA-N
MW395.51 g/mol
LogP2.54
Rot. Bonds5

About 8-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-3-methyl-7-(3-phenylpropyl)purine-2,6-dione

8-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-3-methyl-7-(3-phenylpropyl)purine-2,6-dione (PubChem CID 1394969) has the molecular formula C22H29N5O2 and a molecular weight of 395.51 g/mol. Its IUPAC name is 8-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-3-methyl-7-(3-phenylpropyl)purine-2,6-dione.

Molecular Properties

Compound Name8-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-3-methyl-7-(3-phenylpropyl)purine-2,6-dione
PubChem CID1394969
Molecular FormulaC22H29N5O2
Molecular Weight395.51 g/mol
Exact Mass395.23
IUPAC Name8-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-3-methyl-7-(3-phenylpropyl)purine-2,6-dione
SMILESC[C@H]1C[C@H](C)CN(c2nc3c(c(=O)[nH]c(=O)n3C)n2CCCc2ccccc2)C1
InChIInChI=1S/C22H29N5O2/c1-15-12-16(2)14-26(13-15)21-23-19-18(20(28)24-22(29)25(19)3)27(21)11-7-10-17-8-5-4-6-9-17/h4-6,8-9,15-16H,7,10-14H2,1-3H3,(H,24,28,29)/t15-,16-/m0/s1
InChIKeyCYGSUXXNAZHIOM-HOTGVXAUSA-N
XLogP2.54
TPSA75.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.51
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 8-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-3-methyl-7-(3-phenylpropyl)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

8-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-7-hexyl-3-methylpurine-2,6-dione
CID 7023479
7-benzyl-3-methyl-8-(4-methylpiperidin-1-yl)purine-2,6-dione
CID 1089313
8-(3,5-dimethylpiperidin-1-yl)-7-(2-methoxyethyl)-3-methylpurine-2,6-dione
CID 3157419
7-[3-(1,3-benzoxazol-2-ylsulfanyl)propyl]-8-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-3-methylpurine-2,6-dione
CID 41299976
3-methyl-7-(2-phenylethyl)-8-[4-(2-phenylethyl)piperazin-1-yl]purine-2,6-dione
CID 16810675
methyl 2-[4-[3-methyl-2,6-dioxo-7-(3-phenylpropyl)purin-8-yl]piperazin-1-yl]acetate
CID 44898725
7-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]-8-(3,5-dimethylpiperidin-1-yl)-3-methylpurine-2,6-dione
CID 4892268
8-(3,5-dimethylpyrazol-1-yl)-3-methyl-7-(3-phenylpropyl)purine-2,6-dione
CID 42476406
7-benzyl-3-methyl-8-piperidin-1-ylpurine-2,6-dione
CID 679995
3-methyl-8-phenacylsulfanyl-7-(3-phenylpropyl)purine-2,6-dione
CID 1108953
3-methyl-7-(2-methylprop-2-enyl)-8-[4-(2-phenylethyl)piperazin-1-yl]purine-2,6-dione
CID 4970126
3-methyl-8-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-7-(2-phenylethyl)purine-2,6-dione
CID 16803141

Frequently Asked Questions

What is the IUPAC name of 8-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-3-methyl-7-(3-phenylpropyl)purine-2,6-dione?
The IUPAC name of 8-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-3-methyl-7-(3-phenylpropyl)purine-2,6-dione (CID 1394969) is 8-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-3-methyl-7-(3-phenylpropyl)purine-2,6-dione.
What is the SMILES notation for 8-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-3-methyl-7-(3-phenylpropyl)purine-2,6-dione?
The canonical SMILES for 8-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-3-methyl-7-(3-phenylpropyl)purine-2,6-dione is C[C@H]1C[C@H](C)CN(c2nc3c(c(=O)[nH]c(=O)n3C)n2CCCc2ccccc2)C1.
What is the InChIKey of 8-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-3-methyl-7-(3-phenylpropyl)purine-2,6-dione?
The InChIKey is CYGSUXXNAZHIOM-HOTGVXAUSA-N. The full InChI is InChI=1S/C22H29N5O2/c1-15-12-16(2)14-26(13-15)21-23-19-18(20(28)24-22(29)25(19)3)27(21)11-7-10-17-8-5-4-6-9-17/h4-6,8-9,15-16H,7,10-14H2,1-3H3,(H,24,28,29)/t15-,16-/m0/s1.
What are the key properties of 8-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-3-methyl-7-(3-phenylpropyl)purine-2,6-dione?
8-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-3-methyl-7-(3-phenylpropyl)purine-2,6-dione has a molecular weight of 395.51 g/mol, XLogP of 2.54, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-3-methyl-7-(3-phenylpropyl)purine-2,6-dione is sourced from PubChem (CID 1394969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).