8-(3-aminoazepan-1-yl)-7-(cyclohex-2-en-1-ylmethyl)-3-methyl-1-phenacylpurine-2,6-dione

C27H34N6O3 — CID 142881428

IUPAC8-(3-aminoazepan-1-yl)-7-(cyclohex-2-en-1-ylmethyl)-3-methyl-1-phenacylpurine-2,6-dione
SMILESCn1c(=O)n(CC(=O)c2ccccc2)c(=O)c2c1nc(N1CCCCC(N)C1)n2CC1C=CCCC1
InChIInChI=1S/C27H34N6O3/c1-30-24-23(25(35)33(27(30)36)18-22(34)20-12-6-3-7-13-20)32(16-19-10-4-2-5-11-19)26(29-24)31-15-9-8-14-21(28)17-31/h3-4,6-7,10,12-13,19,21H,2,5,8-9,11,14-18,28H2,1H3
InChIKeyIYUDUABBHQITMA-UHFFFAOYSA-N
MW490.61 g/mol
LogP2.45
Rot. Bonds6

About 8-(3-aminoazepan-1-yl)-7-(cyclohex-2-en-1-ylmethyl)-3-methyl-1-phenacylpurine-2,6-dione

8-(3-aminoazepan-1-yl)-7-(cyclohex-2-en-1-ylmethyl)-3-methyl-1-phenacylpurine-2,6-dione (PubChem CID 142881428) has the molecular formula C27H34N6O3 and a molecular weight of 490.61 g/mol. Its IUPAC name is 8-(3-aminoazepan-1-yl)-7-(cyclohex-2-en-1-ylmethyl)-3-methyl-1-phenacylpurine-2,6-dione.

Molecular Properties

Compound Name8-(3-aminoazepan-1-yl)-7-(cyclohex-2-en-1-ylmethyl)-3-methyl-1-phenacylpurine-2,6-dione
PubChem CID142881428
Molecular FormulaC27H34N6O3
Molecular Weight490.61 g/mol
Exact Mass490.27
IUPAC Name8-(3-aminoazepan-1-yl)-7-(cyclohex-2-en-1-ylmethyl)-3-methyl-1-phenacylpurine-2,6-dione
SMILESCn1c(=O)n(CC(=O)c2ccccc2)c(=O)c2c1nc(N1CCCCC(N)C1)n2CC1C=CCCC1
InChIInChI=1S/C27H34N6O3/c1-30-24-23(25(35)33(27(30)36)18-22(34)20-12-6-3-7-13-20)32(16-19-10-4-2-5-11-19)26(29-24)31-15-9-8-14-21(28)17-31/h3-4,6-7,10,12-13,19,21H,2,5,8-9,11,14-18,28H2,1H3
InChIKeyIYUDUABBHQITMA-UHFFFAOYSA-N
XLogP2.45
TPSA108.15 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.61
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 8-(3-aminoazepan-1-yl)-7-(cyclohex-2-en-1-ylmethyl)-3-methyl-1-phenacylpurine-2,6-dione with MolForge

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Related Compounds

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-(cyclopenten-1-ylmethyl)-3-methyl-1-phenacylpurine-2,6-dione
CID 57499435
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-[(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-[(5-fluoro-2-methylphenyl)methyl]-3-methyl-1-phenacylpurine-2,6-dione
CID 142901082
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
1-[2-(2-aminophenyl)-2-oxoethyl]-8-(3-aminopiperidin-1-yl)-7-[(E)-but-2-enyl]-3-methylpurine-2,6-dione
CID 66753777
8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-1-[2-(3-cyclopropyloxyphenyl)-2-oxoethyl]-3-methylpurine-2,6-dione
CID 68858300
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
2-[2-[8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-1-yl]acetyl]-N,N-dimethylbenzamide;hydrochloride
CID 66753730

Frequently Asked Questions

What is the IUPAC name of 8-(3-aminoazepan-1-yl)-7-(cyclohex-2-en-1-ylmethyl)-3-methyl-1-phenacylpurine-2,6-dione?
The IUPAC name of 8-(3-aminoazepan-1-yl)-7-(cyclohex-2-en-1-ylmethyl)-3-methyl-1-phenacylpurine-2,6-dione (CID 142881428) is 8-(3-aminoazepan-1-yl)-7-(cyclohex-2-en-1-ylmethyl)-3-methyl-1-phenacylpurine-2,6-dione.
What is the SMILES notation for 8-(3-aminoazepan-1-yl)-7-(cyclohex-2-en-1-ylmethyl)-3-methyl-1-phenacylpurine-2,6-dione?
The canonical SMILES for 8-(3-aminoazepan-1-yl)-7-(cyclohex-2-en-1-ylmethyl)-3-methyl-1-phenacylpurine-2,6-dione is Cn1c(=O)n(CC(=O)c2ccccc2)c(=O)c2c1nc(N1CCCCC(N)C1)n2CC1C=CCCC1.
What is the InChIKey of 8-(3-aminoazepan-1-yl)-7-(cyclohex-2-en-1-ylmethyl)-3-methyl-1-phenacylpurine-2,6-dione?
The InChIKey is IYUDUABBHQITMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N6O3/c1-30-24-23(25(35)33(27(30)36)18-22(34)20-12-6-3-7-13-20)32(16-19-10-4-2-5-11-19)26(29-24)31-15-9-8-14-21(28)17-31/h3-4,6-7,10,12-13,19,21H,2,5,8-9,11,14-18,28H2,1H3.
What are the key properties of 8-(3-aminoazepan-1-yl)-7-(cyclohex-2-en-1-ylmethyl)-3-methyl-1-phenacylpurine-2,6-dione?
8-(3-aminoazepan-1-yl)-7-(cyclohex-2-en-1-ylmethyl)-3-methyl-1-phenacylpurine-2,6-dione has a molecular weight of 490.61 g/mol, XLogP of 2.45, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-aminoazepan-1-yl)-7-(cyclohex-2-en-1-ylmethyl)-3-methyl-1-phenacylpurine-2,6-dione is sourced from PubChem (CID 142881428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).