8-(3-aminopiperidin-1-yl)-7-benzyl-2-hex-5-enyl-1-methylpurin-6-one

C24H32N6O — CID 68859461

IUPAC8-(3-aminopiperidin-1-yl)-7-benzyl-2-hex-5-enyl-1-methylpurin-6-one
SMILESC=CCCCCc1nc2nc(N3CCCC(N)C3)n(Cc3ccccc3)c2c(=O)n1C
InChIInChI=1S/C24H32N6O/c1-3-4-5-9-14-20-26-22-21(23(31)28(20)2)30(16-18-11-7-6-8-12-18)24(27-22)29-15-10-13-19(25)17-29/h3,6-8,11-12,19H,1,4-5,9-10,13-17,25H2,2H3
InChIKeyDGAUHGLZDHQOAT-UHFFFAOYSA-N
MW420.56 g/mol
LogP3.00
Rot. Bonds8

About 8-(3-aminopiperidin-1-yl)-7-benzyl-2-hex-5-enyl-1-methylpurin-6-one

8-(3-aminopiperidin-1-yl)-7-benzyl-2-hex-5-enyl-1-methylpurin-6-one (PubChem CID 68859461) has the molecular formula C24H32N6O and a molecular weight of 420.56 g/mol. Its IUPAC name is 8-(3-aminopiperidin-1-yl)-7-benzyl-2-hex-5-enyl-1-methylpurin-6-one.

Molecular Properties

Compound Name8-(3-aminopiperidin-1-yl)-7-benzyl-2-hex-5-enyl-1-methylpurin-6-one
PubChem CID68859461
Molecular FormulaC24H32N6O
Molecular Weight420.56 g/mol
Exact Mass420.26
IUPAC Name8-(3-aminopiperidin-1-yl)-7-benzyl-2-hex-5-enyl-1-methylpurin-6-one
SMILESC=CCCCCc1nc2nc(N3CCCC(N)C3)n(Cc3ccccc3)c2c(=O)n1C
InChIInChI=1S/C24H32N6O/c1-3-4-5-9-14-20-26-22-21(23(31)28(20)2)30(16-18-11-7-6-8-12-18)24(27-22)29-15-10-13-19(25)17-29/h3,6-8,11-12,19H,1,4-5,9-10,13-17,25H2,2H3
InChIKeyDGAUHGLZDHQOAT-UHFFFAOYSA-N
XLogP3.00
TPSA81.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.56
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

8-(4-aminoazepan-1-yl)-7-benzyl-1-methyl-2-(2-phenylethyl)purin-6-one
CID 68859699
8-(3-aminopiperidin-1-yl)-7-benzyl-1-(4-methylpentyl)-2-(2-phenylethyl)purin-6-one
CID 68860579
8-(3-aminopiperidin-1-yl)-7-benzyl-1-methyl-2-methylsulfanylpurin-6-one;hydrochloride
CID 68858797
8-(3-aminopiperidin-1-yl)-7-benzyl-2-(2-phenylethyl)-1-(pyridin-4-ylmethyl)purin-6-one
CID 68862132
8-(3-aminopiperidin-1-yl)-7-benzyl-1-methyl-6-oxopurine-2-carbonitrile;2,2,2-trifluoroacetic acid
CID 68861286
3-[[8-(3-aminopiperidin-1-yl)-7-benzyl-1-methyl-6-oxopurin-2-yl]amino]propanenitrile
CID 68860855
8-(3-aminopiperidin-1-yl)-7-benzyl-1-methyl-2-(2-phenoxyethylamino)purin-6-one
CID 68859347
8-(3-aminopiperidin-1-yl)-2-(benzylamino)-1-methyl-7-[(3-methylphenyl)methyl]purin-6-one
CID 68858843
2-[(3S)-3-aminopiperidin-1-yl]-3-benzyl-5,6-dimethylimidazo[4,5-d]pyridazine-4,7-dione;dihydrochloride
CID 11339674
8-(3-aminopiperidin-1-yl)-7-benzyl-2-(benzylamino)-1-pentylpurin-6-one
CID 68861440
8-(3-aminopiperidin-1-yl)-7-benzyl-1-[2-(4-methylphenyl)-2-oxoethyl]-2-(2-phenylethyl)purin-6-one
CID 68859512
8-[(3R)-3-aminopiperidin-1-yl]-7-[(2-chlorophenyl)methyl]-1,2-dimethylpurin-6-one
CID 142960613

Frequently Asked Questions

What is the IUPAC name of 8-(3-aminopiperidin-1-yl)-7-benzyl-2-hex-5-enyl-1-methylpurin-6-one?
The IUPAC name of 8-(3-aminopiperidin-1-yl)-7-benzyl-2-hex-5-enyl-1-methylpurin-6-one (CID 68859461) is 8-(3-aminopiperidin-1-yl)-7-benzyl-2-hex-5-enyl-1-methylpurin-6-one.
What is the SMILES notation for 8-(3-aminopiperidin-1-yl)-7-benzyl-2-hex-5-enyl-1-methylpurin-6-one?
The canonical SMILES for 8-(3-aminopiperidin-1-yl)-7-benzyl-2-hex-5-enyl-1-methylpurin-6-one is C=CCCCCc1nc2nc(N3CCCC(N)C3)n(Cc3ccccc3)c2c(=O)n1C.
What is the InChIKey of 8-(3-aminopiperidin-1-yl)-7-benzyl-2-hex-5-enyl-1-methylpurin-6-one?
The InChIKey is DGAUHGLZDHQOAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N6O/c1-3-4-5-9-14-20-26-22-21(23(31)28(20)2)30(16-18-11-7-6-8-12-18)24(27-22)29-15-10-13-19(25)17-29/h3,6-8,11-12,19H,1,4-5,9-10,13-17,25H2,2H3.
What are the key properties of 8-(3-aminopiperidin-1-yl)-7-benzyl-2-hex-5-enyl-1-methylpurin-6-one?
8-(3-aminopiperidin-1-yl)-7-benzyl-2-hex-5-enyl-1-methylpurin-6-one has a molecular weight of 420.56 g/mol, XLogP of 3.00, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-aminopiperidin-1-yl)-7-benzyl-2-hex-5-enyl-1-methylpurin-6-one is sourced from PubChem (CID 68859461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).