8-(3-aminopiperidin-1-yl)-7-(cyclopenten-1-ylmethyl)-3-methyl-1-phenacylpurine-2,6-dione

C25H30N6O3 — CID 57499435

IUPAC8-(3-aminopiperidin-1-yl)-7-(cyclopenten-1-ylmethyl)-3-methyl-1-phenacylpurine-2,6-dione
SMILESCn1c(=O)n(CC(=O)c2ccccc2)c(=O)c2c1nc(N1CCCC(N)C1)n2CC1=CCCC1
InChIInChI=1S/C25H30N6O3/c1-28-22-21(23(33)31(25(28)34)16-20(32)18-10-3-2-4-11-18)30(14-17-8-5-6-9-17)24(27-22)29-13-7-12-19(26)15-29/h2-4,8,10-11,19H,5-7,9,12-16,26H2,1H3
InChIKeyCDZNVOQYSGCWHG-UHFFFAOYSA-N
MW462.55 g/mol
LogP1.82
Rot. Bonds6

About 8-(3-aminopiperidin-1-yl)-7-(cyclopenten-1-ylmethyl)-3-methyl-1-phenacylpurine-2,6-dione

8-(3-aminopiperidin-1-yl)-7-(cyclopenten-1-ylmethyl)-3-methyl-1-phenacylpurine-2,6-dione (PubChem CID 57499435) has the molecular formula C25H30N6O3 and a molecular weight of 462.55 g/mol. Its IUPAC name is 8-(3-aminopiperidin-1-yl)-7-(cyclopenten-1-ylmethyl)-3-methyl-1-phenacylpurine-2,6-dione.

Molecular Properties

Compound Name8-(3-aminopiperidin-1-yl)-7-(cyclopenten-1-ylmethyl)-3-methyl-1-phenacylpurine-2,6-dione
PubChem CID57499435
Molecular FormulaC25H30N6O3
Molecular Weight462.55 g/mol
Exact Mass462.24
IUPAC Name8-(3-aminopiperidin-1-yl)-7-(cyclopenten-1-ylmethyl)-3-methyl-1-phenacylpurine-2,6-dione
SMILESCn1c(=O)n(CC(=O)c2ccccc2)c(=O)c2c1nc(N1CCCC(N)C1)n2CC1=CCCC1
InChIInChI=1S/C25H30N6O3/c1-28-22-21(23(33)31(25(28)34)16-20(32)18-10-3-2-4-11-18)30(14-17-8-5-6-9-17)24(27-22)29-13-7-12-19(26)15-29/h2-4,8,10-11,19H,5-7,9,12-16,26H2,1H3
InChIKeyCDZNVOQYSGCWHG-UHFFFAOYSA-N
XLogP1.82
TPSA108.15 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.55
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

8-[(3R)-3-aminopiperidin-1-yl]-7-[(2-bromophenyl)methyl]-3-methyl-1-phenacylpurine-2,6-dione
CID 10120088
8-(3-aminopiperidin-1-yl)-7-[(2-bromophenyl)methyl]-3-methyl-1-phenacylpurine-2,6-dione
CID 22508586
8-[(3R)-3-aminopiperidin-1-yl]-7-[(2-chlorophenyl)methyl]-3-methyl-1-phenacylpurine-2,6-dione
CID 59990719
8-(3-aminopiperidin-1-yl)-7-[(E)-3-bromoprop-2-enyl]-3-methyl-1-phenacylpurine-2,6-dione
CID 87135768
8-[(3R)-3-aminopiperidin-1-yl]-7-[(5-fluoro-2-methylphenyl)methyl]-3-methyl-1-phenacylpurine-2,6-dione
CID 142901082
8-(3-aminopiperidin-1-yl)-7-(cyclohexen-1-ylmethyl)-1,3-dimethylpurine-2,6-dione
CID 57499262
8-(3-aminoazepan-1-yl)-7-(cyclohex-2-en-1-ylmethyl)-3-methyl-1-phenacylpurine-2,6-dione
CID 142881428
8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-1-[2-(2-methylphenyl)-2-oxoethyl]purine-2,6-dione
CID 57499407
8-(3-aminopiperidin-1-yl)-1-[2-(4-methoxyphenyl)-2-oxoethyl]-3-methyl-7-(3-methylbut-2-enyl)purine-2,6-dione
CID 57499054
3-[2-[8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-1-yl]acetyl]-N-methylbenzamide;hydrochloride
CID 66754298
1-[2-(2-aminophenyl)-2-oxoethyl]-8-(3-aminopiperidin-1-yl)-7-[(E)-but-2-enyl]-3-methylpurine-2,6-dione
CID 66753777
N-[3-[2-[8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-1-yl]acetyl]phenyl]acetamide
CID 57499111

Frequently Asked Questions

What is the IUPAC name of 8-(3-aminopiperidin-1-yl)-7-(cyclopenten-1-ylmethyl)-3-methyl-1-phenacylpurine-2,6-dione?
The IUPAC name of 8-(3-aminopiperidin-1-yl)-7-(cyclopenten-1-ylmethyl)-3-methyl-1-phenacylpurine-2,6-dione (CID 57499435) is 8-(3-aminopiperidin-1-yl)-7-(cyclopenten-1-ylmethyl)-3-methyl-1-phenacylpurine-2,6-dione.
What is the SMILES notation for 8-(3-aminopiperidin-1-yl)-7-(cyclopenten-1-ylmethyl)-3-methyl-1-phenacylpurine-2,6-dione?
The canonical SMILES for 8-(3-aminopiperidin-1-yl)-7-(cyclopenten-1-ylmethyl)-3-methyl-1-phenacylpurine-2,6-dione is Cn1c(=O)n(CC(=O)c2ccccc2)c(=O)c2c1nc(N1CCCC(N)C1)n2CC1=CCCC1.
What is the InChIKey of 8-(3-aminopiperidin-1-yl)-7-(cyclopenten-1-ylmethyl)-3-methyl-1-phenacylpurine-2,6-dione?
The InChIKey is CDZNVOQYSGCWHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N6O3/c1-28-22-21(23(33)31(25(28)34)16-20(32)18-10-3-2-4-11-18)30(14-17-8-5-6-9-17)24(27-22)29-13-7-12-19(26)15-29/h2-4,8,10-11,19H,5-7,9,12-16,26H2,1H3.
What are the key properties of 8-(3-aminopiperidin-1-yl)-7-(cyclopenten-1-ylmethyl)-3-methyl-1-phenacylpurine-2,6-dione?
8-(3-aminopiperidin-1-yl)-7-(cyclopenten-1-ylmethyl)-3-methyl-1-phenacylpurine-2,6-dione has a molecular weight of 462.55 g/mol, XLogP of 1.82, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-aminopiperidin-1-yl)-7-(cyclopenten-1-ylmethyl)-3-methyl-1-phenacylpurine-2,6-dione is sourced from PubChem (CID 57499435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).