8-(3-aminopiperidin-1-yl)-7-benzyl-1-(4-methylpentyl)-2-(2-phenylethyl)purin-6-one

C31H40N6O — CID 68860579

IUPAC8-(3-aminopiperidin-1-yl)-7-benzyl-1-(4-methylpentyl)-2-(2-phenylethyl)purin-6-one
SMILESCC(C)CCCn1c(CCc2ccccc2)nc2nc(N3CCCC(N)C3)n(Cc3ccccc3)c2c1=O
InChIInChI=1S/C31H40N6O/c1-23(2)11-9-20-36-27(18-17-24-12-5-3-6-13-24)33-29-28(30(36)38)37(21-25-14-7-4-8-15-25)31(34-29)35-19-10-16-26(32)22-35/h3-8,12-15,23,26H,9-11,16-22,32H2,1-2H3
InChIKeySPEZDYJTUIHHLM-UHFFFAOYSA-N
MW512.70 g/mol
LogP4.79
Rot. Bonds10

About 8-(3-aminopiperidin-1-yl)-7-benzyl-1-(4-methylpentyl)-2-(2-phenylethyl)purin-6-one

8-(3-aminopiperidin-1-yl)-7-benzyl-1-(4-methylpentyl)-2-(2-phenylethyl)purin-6-one (PubChem CID 68860579) has the molecular formula C31H40N6O and a molecular weight of 512.70 g/mol. Its IUPAC name is 8-(3-aminopiperidin-1-yl)-7-benzyl-1-(4-methylpentyl)-2-(2-phenylethyl)purin-6-one.

Molecular Properties

Compound Name8-(3-aminopiperidin-1-yl)-7-benzyl-1-(4-methylpentyl)-2-(2-phenylethyl)purin-6-one
PubChem CID68860579
Molecular FormulaC31H40N6O
Molecular Weight512.70 g/mol
Exact Mass512.33
IUPAC Name8-(3-aminopiperidin-1-yl)-7-benzyl-1-(4-methylpentyl)-2-(2-phenylethyl)purin-6-one
SMILESCC(C)CCCn1c(CCc2ccccc2)nc2nc(N3CCCC(N)C3)n(Cc3ccccc3)c2c1=O
InChIInChI=1S/C31H40N6O/c1-23(2)11-9-20-36-27(18-17-24-12-5-3-6-13-24)33-29-28(30(36)38)37(21-25-14-7-4-8-15-25)31(34-29)35-19-10-16-26(32)22-35/h3-8,12-15,23,26H,9-11,16-22,32H2,1-2H3
InChIKeySPEZDYJTUIHHLM-UHFFFAOYSA-N
XLogP4.79
TPSA81.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.70
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

8-(3-aminopiperidin-1-yl)-7-benzyl-2-(2-phenylethyl)-1-(pyridin-4-ylmethyl)purin-6-one
CID 68862132
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-[2-(4-methylphenyl)-2-oxoethyl]-2-(2-phenylethyl)purin-6-one
CID 68859512
8-(3-aminopiperidin-1-yl)-7-benzyl-1-[2-(4-methoxyphenyl)-2-oxoethyl]-2-(2-phenylethyl)purin-6-one
CID 68858814
8-(3-aminopiperidin-1-yl)-7-benzyl-2-hex-5-enyl-1-methylpurin-6-one
CID 68859461
8-(3-aminopiperidin-1-yl)-7-benzyl-1-methyl-2-methylsulfanylpurin-6-one;hydrochloride
CID 68858797
8-(3-aminopiperidin-1-yl)-7-benzyl-2-(benzylamino)-1-pentylpurin-6-one
CID 68861440
2-[(3S)-3-aminopiperidin-1-yl]-3-benzyl-5,6-dimethylimidazo[4,5-d]pyridazine-4,7-dione;dihydrochloride
CID 11339674
8-[(3R)-3-aminopiperidin-1-yl]-7-[(2-chlorophenyl)methyl]-1,2-dimethylpurin-6-one
CID 142960613
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)-7-benzyl-1-methyl-6-oxopurine-2-carbonitrile;2,2,2-trifluoroacetic acid
CID 68861286

Frequently Asked Questions

What is the IUPAC name of 8-(3-aminopiperidin-1-yl)-7-benzyl-1-(4-methylpentyl)-2-(2-phenylethyl)purin-6-one?
The IUPAC name of 8-(3-aminopiperidin-1-yl)-7-benzyl-1-(4-methylpentyl)-2-(2-phenylethyl)purin-6-one (CID 68860579) is 8-(3-aminopiperidin-1-yl)-7-benzyl-1-(4-methylpentyl)-2-(2-phenylethyl)purin-6-one.
What is the SMILES notation for 8-(3-aminopiperidin-1-yl)-7-benzyl-1-(4-methylpentyl)-2-(2-phenylethyl)purin-6-one?
The canonical SMILES for 8-(3-aminopiperidin-1-yl)-7-benzyl-1-(4-methylpentyl)-2-(2-phenylethyl)purin-6-one is CC(C)CCCn1c(CCc2ccccc2)nc2nc(N3CCCC(N)C3)n(Cc3ccccc3)c2c1=O.
What is the InChIKey of 8-(3-aminopiperidin-1-yl)-7-benzyl-1-(4-methylpentyl)-2-(2-phenylethyl)purin-6-one?
The InChIKey is SPEZDYJTUIHHLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N6O/c1-23(2)11-9-20-36-27(18-17-24-12-5-3-6-13-24)33-29-28(30(36)38)37(21-25-14-7-4-8-15-25)31(34-29)35-19-10-16-26(32)22-35/h3-8,12-15,23,26H,9-11,16-22,32H2,1-2H3.
What are the key properties of 8-(3-aminopiperidin-1-yl)-7-benzyl-1-(4-methylpentyl)-2-(2-phenylethyl)purin-6-one?
8-(3-aminopiperidin-1-yl)-7-benzyl-1-(4-methylpentyl)-2-(2-phenylethyl)purin-6-one has a molecular weight of 512.70 g/mol, XLogP of 4.79, 10 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-1-(4-methylpentyl)-2-(2-phenylethyl)purin-6-one is sourced from PubChem (CID 68860579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).