1,3-dimethyl-7-[(E)-3-phenylprop-2-enyl]-8-(piperidin-1-ylmethyl)-4,5-dihydropurine-2,6-dione

C22H29N5O2 — CID 167999211

IUPAC1,3-dimethyl-7-[(E)-3-phenylprop-2-enyl]-8-(piperidin-1-ylmethyl)-4,5-dihydropurine-2,6-dione
SMILESCN1C(=O)C2C(N=C(CN3CCCCC3)N2C/C=C/c2ccccc2)N(C)C1=O
InChIInChI=1S/C22H29N5O2/c1-24-20-19(21(28)25(2)22(24)29)27(15-9-12-17-10-5-3-6-11-17)18(23-20)16-26-13-7-4-8-14-26/h3,5-6,9-12,19-20H,4,7-8,13-16H2,1-2H3/b12-9+
InChIKeyBRRXYNCJOSZWEN-FMIVXFBMSA-N
MW395.51 g/mol
LogP2.12
Rot. Bonds5

About 1,3-dimethyl-7-[(E)-3-phenylprop-2-enyl]-8-(piperidin-1-ylmethyl)-4,5-dihydropurine-2,6-dione

1,3-dimethyl-7-[(E)-3-phenylprop-2-enyl]-8-(piperidin-1-ylmethyl)-4,5-dihydropurine-2,6-dione (PubChem CID 167999211) has the molecular formula C22H29N5O2 and a molecular weight of 395.51 g/mol. Its IUPAC name is 1,3-dimethyl-7-[(E)-3-phenylprop-2-enyl]-8-(piperidin-1-ylmethyl)-4,5-dihydropurine-2,6-dione.

Molecular Properties

Compound Name1,3-dimethyl-7-[(E)-3-phenylprop-2-enyl]-8-(piperidin-1-ylmethyl)-4,5-dihydropurine-2,6-dione
PubChem CID167999211
Molecular FormulaC22H29N5O2
Molecular Weight395.51 g/mol
Exact Mass395.23
IUPAC Name1,3-dimethyl-7-[(E)-3-phenylprop-2-enyl]-8-(piperidin-1-ylmethyl)-4,5-dihydropurine-2,6-dione
SMILESCN1C(=O)C2C(N=C(CN3CCCCC3)N2C/C=C/c2ccccc2)N(C)C1=O
InChIInChI=1S/C22H29N5O2/c1-24-20-19(21(28)25(2)22(24)29)27(15-9-12-17-10-5-3-6-11-17)18(23-20)16-26-13-7-4-8-14-26/h3,5-6,9-12,19-20H,4,7-8,13-16H2,1-2H3/b12-9+
InChIKeyBRRXYNCJOSZWEN-FMIVXFBMSA-N
XLogP2.12
TPSA59.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.51
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1,3-dimethyl-7-[(E)-3-phenylprop-2-enyl]-8-(piperidin-1-ylmethyl)-4,5-dihydropurine-2,6-dione with MolForge

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Related Compounds

8-[(4-benzylpiperazin-1-yl)methyl]-1,3-dimethyl-7-(2-phenylethyl)-4,5-dihydropurine-2,6-dione
CID 74570654
1,3-dimethyl-8-(morpholin-4-ylmethyl)-7-(2-phenylethyl)-4,5-dihydropurine-2,6-dione
CID 74688806
7-(2-hydroxy-3-piperidin-1-ylpropyl)-1,3-dimethyl-8-phenyl-4,5-dihydropurine-2,6-dione;hydrochloride
CID 75608963
1,3-dimethyl-7-(3-phenoxypropyl)-8-piperidin-1-yl-4,5-dihydropurine-2,6-dione
CID 74609724
1-[(E)-3-phenylprop-2-enyl]azepane
CID 10867670
7-benzyl-8-chloro-1,3-dimethyl-4,5-dihydropurine-2,6-dione
CID 78170191
7-benzyl-1,3-dimethyl-8-morpholin-4-yl-4,5-dihydropurine-2,6-dione
CID 78212382
1,7-dibenzyl-3-methyl-8-pyrrolidin-1-yl-4,5-dihydropurine-2,6-dione
CID 78212628
1,3-dimethyl-8-(4-phenylpiperazin-1-yl)-7-(3-phenylpropyl)-4,5-dihydropurine-2,6-dione
CID 78202606
8-(azepan-1-yl)-1,3-dimethyl-7-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]-4,5-dihydropurine-2,6-dione
CID 78325772
(3R)-3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-[(E)-3-phenylprop-2-enyl]piperidine
CID 95874627
8-[4-[(2,5-dimethylphenyl)methyl]piperazin-1-yl]-3-methyl-7-[(E)-3-phenylprop-2-enyl]-4,5-dihydropurine-2,6-dione
CID 156591518

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-7-[(E)-3-phenylprop-2-enyl]-8-(piperidin-1-ylmethyl)-4,5-dihydropurine-2,6-dione?
The IUPAC name of 1,3-dimethyl-7-[(E)-3-phenylprop-2-enyl]-8-(piperidin-1-ylmethyl)-4,5-dihydropurine-2,6-dione (CID 167999211) is 1,3-dimethyl-7-[(E)-3-phenylprop-2-enyl]-8-(piperidin-1-ylmethyl)-4,5-dihydropurine-2,6-dione.
What is the SMILES notation for 1,3-dimethyl-7-[(E)-3-phenylprop-2-enyl]-8-(piperidin-1-ylmethyl)-4,5-dihydropurine-2,6-dione?
The canonical SMILES for 1,3-dimethyl-7-[(E)-3-phenylprop-2-enyl]-8-(piperidin-1-ylmethyl)-4,5-dihydropurine-2,6-dione is CN1C(=O)C2C(N=C(CN3CCCCC3)N2C/C=C/c2ccccc2)N(C)C1=O.
What is the InChIKey of 1,3-dimethyl-7-[(E)-3-phenylprop-2-enyl]-8-(piperidin-1-ylmethyl)-4,5-dihydropurine-2,6-dione?
The InChIKey is BRRXYNCJOSZWEN-FMIVXFBMSA-N. The full InChI is InChI=1S/C22H29N5O2/c1-24-20-19(21(28)25(2)22(24)29)27(15-9-12-17-10-5-3-6-11-17)18(23-20)16-26-13-7-4-8-14-26/h3,5-6,9-12,19-20H,4,7-8,13-16H2,1-2H3/b12-9+.
What are the key properties of 1,3-dimethyl-7-[(E)-3-phenylprop-2-enyl]-8-(piperidin-1-ylmethyl)-4,5-dihydropurine-2,6-dione?
1,3-dimethyl-7-[(E)-3-phenylprop-2-enyl]-8-(piperidin-1-ylmethyl)-4,5-dihydropurine-2,6-dione has a molecular weight of 395.51 g/mol, XLogP of 2.12, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-7-[(E)-3-phenylprop-2-enyl]-8-(piperidin-1-ylmethyl)-4,5-dihydropurine-2,6-dione is sourced from PubChem (CID 167999211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).