9-methyl-7-(3-phenylpropyl)-2-piperidin-1-yl-1H-purine-6,8-dione

C20H25N5O2 — CID 135720959

IUPAC9-methyl-7-(3-phenylpropyl)-2-piperidin-1-yl-1H-purine-6,8-dione
SMILESCn1c(=O)n(CCCc2ccccc2)c2c(=O)[nH]c(N3CCCCC3)nc21
InChIInChI=1S/C20H25N5O2/c1-23-17-16(18(26)22-19(21-17)24-12-6-3-7-13-24)25(20(23)27)14-8-11-15-9-4-2-5-10-15/h2,4-5,9-10H,3,6-8,11-14H2,1H3,(H,21,22,26)
InChIKeyGBRQRIBRBJYSEZ-UHFFFAOYSA-N
MW367.45 g/mol
LogP2.05
Rot. Bonds5

About 9-methyl-7-(3-phenylpropyl)-2-piperidin-1-yl-1H-purine-6,8-dione

9-methyl-7-(3-phenylpropyl)-2-piperidin-1-yl-1H-purine-6,8-dione (PubChem CID 135720959) has the molecular formula C20H25N5O2 and a molecular weight of 367.45 g/mol. Its IUPAC name is 9-methyl-7-(3-phenylpropyl)-2-piperidin-1-yl-1H-purine-6,8-dione.

Molecular Properties

Compound Name9-methyl-7-(3-phenylpropyl)-2-piperidin-1-yl-1H-purine-6,8-dione
PubChem CID135720959
Molecular FormulaC20H25N5O2
Molecular Weight367.45 g/mol
Exact Mass367.20
IUPAC Name9-methyl-7-(3-phenylpropyl)-2-piperidin-1-yl-1H-purine-6,8-dione
SMILESCn1c(=O)n(CCCc2ccccc2)c2c(=O)[nH]c(N3CCCCC3)nc21
InChIInChI=1S/C20H25N5O2/c1-23-17-16(18(26)22-19(21-17)24-12-6-3-7-13-24)25(20(23)27)14-8-11-15-9-4-2-5-10-15/h2,4-5,9-10H,3,6-8,11-14H2,1H3,(H,21,22,26)
InChIKeyGBRQRIBRBJYSEZ-UHFFFAOYSA-N
XLogP2.05
TPSA75.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

7-benzyl-3-methyl-8-piperidin-1-ylpurine-2,6-dione
CID 679995
8-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-3-methyl-7-(3-phenylpropyl)purine-2,6-dione
CID 1394969
1,3-dimethyl-7-(2-phenylethyl)-8-pyrrolidin-1-ylpurine-2,6-dione
CID 981029
8-(1,4-diazepan-1-yl)-7-[(2-iodophenyl)methyl]-3-methyl-1-(3-phenylpropyl)purine-2,6-dione
CID 139979565
methyl 2-[4-[3-methyl-2,6-dioxo-7-(3-phenylpropyl)purin-8-yl]piperazin-1-yl]acetate
CID 44898725
8-(3-methoxypropylamino)-3-methyl-7-(3-phenylpropyl)purine-2,6-dione
CID 645373
3-methyl-8-phenacylsulfanyl-7-(3-phenylpropyl)purine-2,6-dione
CID 1108953
3-methyl-7-(2-phenylethyl)-8-[4-(2-phenylethyl)piperazin-1-yl]purine-2,6-dione
CID 16810675
8-(3,5-dimethylpyrazol-1-yl)-3-methyl-7-(3-phenylpropyl)purine-2,6-dione
CID 42476406
8-(2-benzylidenehydrazinyl)-3-methyl-7-(3-phenylpropyl)purine-2,6-dione
CID 3811766
6-(4-chlorophenyl)-4-methyl-2-(3-phenylpropyl)-7,8-dihydropurino[7,8-a]imidazole-1,3-dione
CID 5001791
8-hydrazinyl-1,3-dimethyl-7-(3-phenylpropyl)purine-2,6-dione
CID 53275855

Frequently Asked Questions

What is the IUPAC name of 9-methyl-7-(3-phenylpropyl)-2-piperidin-1-yl-1H-purine-6,8-dione?
The IUPAC name of 9-methyl-7-(3-phenylpropyl)-2-piperidin-1-yl-1H-purine-6,8-dione (CID 135720959) is 9-methyl-7-(3-phenylpropyl)-2-piperidin-1-yl-1H-purine-6,8-dione.
What is the SMILES notation for 9-methyl-7-(3-phenylpropyl)-2-piperidin-1-yl-1H-purine-6,8-dione?
The canonical SMILES for 9-methyl-7-(3-phenylpropyl)-2-piperidin-1-yl-1H-purine-6,8-dione is Cn1c(=O)n(CCCc2ccccc2)c2c(=O)[nH]c(N3CCCCC3)nc21.
What is the InChIKey of 9-methyl-7-(3-phenylpropyl)-2-piperidin-1-yl-1H-purine-6,8-dione?
The InChIKey is GBRQRIBRBJYSEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O2/c1-23-17-16(18(26)22-19(21-17)24-12-6-3-7-13-24)25(20(23)27)14-8-11-15-9-4-2-5-10-15/h2,4-5,9-10H,3,6-8,11-14H2,1H3,(H,21,22,26).
What are the key properties of 9-methyl-7-(3-phenylpropyl)-2-piperidin-1-yl-1H-purine-6,8-dione?
9-methyl-7-(3-phenylpropyl)-2-piperidin-1-yl-1H-purine-6,8-dione has a molecular weight of 367.45 g/mol, XLogP of 2.05, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methyl-7-(3-phenylpropyl)-2-piperidin-1-yl-1H-purine-6,8-dione is sourced from PubChem (CID 135720959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).