8-(3-aminopiperidin-1-yl)-7-(cyclohexen-1-ylmethyl)-1,3-dimethylpurine-2,6-dione

C19H28N6O2 — CID 57499262

IUPAC8-(3-aminopiperidin-1-yl)-7-(cyclohexen-1-ylmethyl)-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(N3CCCC(N)C3)n2CC2=CCCCC2)n(C)c1=O
InChIInChI=1S/C19H28N6O2/c1-22-16-15(17(26)23(2)19(22)27)25(11-13-7-4-3-5-8-13)18(21-16)24-10-6-9-14(20)12-24/h7,14H,3-6,8-12,20H2,1-2H3
InChIKeyCCYBRLWLHUDIBL-UHFFFAOYSA-N
MW372.47 g/mol
LogP0.86
Rot. Bonds3

About 8-(3-aminopiperidin-1-yl)-7-(cyclohexen-1-ylmethyl)-1,3-dimethylpurine-2,6-dione

8-(3-aminopiperidin-1-yl)-7-(cyclohexen-1-ylmethyl)-1,3-dimethylpurine-2,6-dione (PubChem CID 57499262) has the molecular formula C19H28N6O2 and a molecular weight of 372.47 g/mol. Its IUPAC name is 8-(3-aminopiperidin-1-yl)-7-(cyclohexen-1-ylmethyl)-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name8-(3-aminopiperidin-1-yl)-7-(cyclohexen-1-ylmethyl)-1,3-dimethylpurine-2,6-dione
PubChem CID57499262
Molecular FormulaC19H28N6O2
Molecular Weight372.47 g/mol
Exact Mass372.23
IUPAC Name8-(3-aminopiperidin-1-yl)-7-(cyclohexen-1-ylmethyl)-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(N3CCCC(N)C3)n2CC2=CCCCC2)n(C)c1=O
InChIInChI=1S/C19H28N6O2/c1-22-16-15(17(26)23(2)19(22)27)25(11-13-7-4-3-5-8-13)18(21-16)24-10-6-9-14(20)12-24/h7,14H,3-6,8-12,20H2,1-2H3
InChIKeyCCYBRLWLHUDIBL-UHFFFAOYSA-N
XLogP0.86
TPSA91.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

8-(3-aminopiperidin-1-yl)-7-(cyclopenten-1-ylmethyl)-3-methyl-1-phenacylpurine-2,6-dione
CID 57499435
8-(3-aminopiperidin-1-yl)-7-[(3,5-difluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 22508570
8-(3-aminopiperidin-1-yl)-1,3-dimethyl-7-[(2-methylphenyl)methyl]purine-2,6-dione
CID 22508582
8-(3-aminopiperidin-1-yl)-7-(2-chlorobut-2-enyl)-1,3-dimethylpurine-2,6-dione
CID 90809123
8-(3-aminopiperidin-1-yl)-1,3-dimethyl-7-pent-2-ynylpurine-2,6-dione
CID 57498953
8-(3-aminopiperidin-1-yl)-7-hex-2-enyl-1,3-dimethylpurine-2,6-dione
CID 66724021
8-(3-aminopiperidin-1-yl)-1,3-dimethyl-7-propan-2-ylpurine-2,6-dione
CID 57499233
8-(3-aminoazepan-1-yl)-7-benzyl-1,3-dimethylpurine-2,6-dione;8-[(3S)-3-aminopyrrolidin-1-yl]-7-[(2-iodophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 157165885
8-(3-aminopiperidin-1-yl)-1-methyl-7-(2-phenylethyl)-3-propylpurine-2,6-dione
CID 174466994
1-[(2-aminophenyl)methyl]-8-(3-aminopiperidin-1-yl)-7-[(2-bromophenyl)methyl]-3-methylpurine-2,6-dione
CID 89289254
8-[(3R)-3-aminopiperidin-1-yl]-7-ethyl-3-methyl-1-[(4-methylpyrimidin-2-yl)methyl]purine-2,6-dione
CID 66767649
1,3-dimethyl-8-(3-methylpiperidin-1-yl)-7-(2-methylpropyl)purine-2,6-dione
CID 16802682

Frequently Asked Questions

What is the IUPAC name of 8-(3-aminopiperidin-1-yl)-7-(cyclohexen-1-ylmethyl)-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 8-(3-aminopiperidin-1-yl)-7-(cyclohexen-1-ylmethyl)-1,3-dimethylpurine-2,6-dione (CID 57499262) is 8-(3-aminopiperidin-1-yl)-7-(cyclohexen-1-ylmethyl)-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 8-(3-aminopiperidin-1-yl)-7-(cyclohexen-1-ylmethyl)-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 8-(3-aminopiperidin-1-yl)-7-(cyclohexen-1-ylmethyl)-1,3-dimethylpurine-2,6-dione is Cn1c(=O)c2c(nc(N3CCCC(N)C3)n2CC2=CCCCC2)n(C)c1=O.
What is the InChIKey of 8-(3-aminopiperidin-1-yl)-7-(cyclohexen-1-ylmethyl)-1,3-dimethylpurine-2,6-dione?
The InChIKey is CCYBRLWLHUDIBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N6O2/c1-22-16-15(17(26)23(2)19(22)27)25(11-13-7-4-3-5-8-13)18(21-16)24-10-6-9-14(20)12-24/h7,14H,3-6,8-12,20H2,1-2H3.
What are the key properties of 8-(3-aminopiperidin-1-yl)-7-(cyclohexen-1-ylmethyl)-1,3-dimethylpurine-2,6-dione?
8-(3-aminopiperidin-1-yl)-7-(cyclohexen-1-ylmethyl)-1,3-dimethylpurine-2,6-dione has a molecular weight of 372.47 g/mol, XLogP of 0.86, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-aminopiperidin-1-yl)-7-(cyclohexen-1-ylmethyl)-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 57499262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).