3-methyl-7-(3-phenylpropyl)-8-[4-(3-phenylpropyl)piperazin-1-yl]-4,5-dihydropurine-2,6-dione

C28H36N6O2 — CID 73328470

IUPAC3-methyl-7-(3-phenylpropyl)-8-[4-(3-phenylpropyl)piperazin-1-yl]-4,5-dihydropurine-2,6-dione
SMILESCN1C(=O)NC(=O)C2C1N=C(N1CCN(CCCc3ccccc3)CC1)N2CCCc1ccccc1
InChIInChI=1S/C28H36N6O2/c1-31-25-24(26(35)30-28(31)36)34(17-9-15-23-12-6-3-7-13-23)27(29-25)33-20-18-32(19-21-33)16-8-14-22-10-4-2-5-11-22/h2-7,10-13,24-25H,8-9,14-21H2,1H3,(H,30,35,36)
InChIKeyXLVIMIGMZWXEDG-UHFFFAOYSA-N
MW488.64 g/mol
LogP2.42
Rot. Bonds8

About 3-methyl-7-(3-phenylpropyl)-8-[4-(3-phenylpropyl)piperazin-1-yl]-4,5-dihydropurine-2,6-dione

3-methyl-7-(3-phenylpropyl)-8-[4-(3-phenylpropyl)piperazin-1-yl]-4,5-dihydropurine-2,6-dione (PubChem CID 73328470) has the molecular formula C28H36N6O2 and a molecular weight of 488.64 g/mol. Its IUPAC name is 3-methyl-7-(3-phenylpropyl)-8-[4-(3-phenylpropyl)piperazin-1-yl]-4,5-dihydropurine-2,6-dione.

Molecular Properties

Compound Name3-methyl-7-(3-phenylpropyl)-8-[4-(3-phenylpropyl)piperazin-1-yl]-4,5-dihydropurine-2,6-dione
PubChem CID73328470
Molecular FormulaC28H36N6O2
Molecular Weight488.64 g/mol
Exact Mass488.29
IUPAC Name3-methyl-7-(3-phenylpropyl)-8-[4-(3-phenylpropyl)piperazin-1-yl]-4,5-dihydropurine-2,6-dione
SMILESCN1C(=O)NC(=O)C2C1N=C(N1CCN(CCCc3ccccc3)CC1)N2CCCc1ccccc1
InChIInChI=1S/C28H36N6O2/c1-31-25-24(26(35)30-28(31)36)34(17-9-15-23-12-6-3-7-13-23)27(29-25)33-20-18-32(19-21-33)16-8-14-22-10-4-2-5-11-22/h2-7,10-13,24-25H,8-9,14-21H2,1H3,(H,30,35,36)
InChIKeyXLVIMIGMZWXEDG-UHFFFAOYSA-N
XLogP2.42
TPSA71.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.64
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-methyl-8-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-7-(3-phenylpropyl)-4,5-dihydropurine-2,6-dione
CID 73327401
3-methyl-7-(2-methylprop-2-enyl)-8-[4-(2-phenylethyl)piperazin-1-yl]-4,5-dihydropurine-2,6-dione
CID 74688171
7-benzyl-3-methyl-8-(4-propylpiperazin-1-yl)-4,5-dihydropurine-2,6-dione
CID 74688180
8-(4-benzylpiperazin-1-yl)-7-[3-[8-(4-benzylpiperazin-1-yl)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]-2-methylpropyl]-3-methyl-4,5-dihydropurine-2,6-dione
CID 156589953
8-[(4-ethylpiperazin-1-yl)methyl]-3-methyl-7-(3-phenylpropyl)-4,5-dihydropurine-2,6-dione
CID 74582087
7-benzyl-3-methyl-8-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-4,5-dihydropurine-2,6-dione
CID 73327371
8-(3,5-dimethylpyrazol-1-yl)-3-methyl-7-(3-phenylpropyl)-4,5-dihydropurine-2,6-dione
CID 74806738
8-(dimethylamino)-3-methyl-7-(3-phenylpropyl)-4,5-dihydropurine-2,6-dione
CID 78203714
8-(4-ethylpiperazin-1-yl)-3-methyl-7-pentyl-4,5-dihydropurine-2,6-dione
CID 78379500
7-butyl-3-methyl-8-[4-[(4-methylphenyl)methyl]piperazin-1-yl]-4,5-dihydropurine-2,6-dione
CID 73327360
8-(4-butylpiperazin-1-yl)-7-[(4-fluorophenyl)methyl]-3-methyl-4,5-dihydropurine-2,6-dione
CID 73328455
7-[(4-bromophenyl)methyl]-8-(4-butylpiperazin-1-yl)-3-methyl-4,5-dihydropurine-2,6-dione
CID 73328465

Frequently Asked Questions

What is the IUPAC name of 3-methyl-7-(3-phenylpropyl)-8-[4-(3-phenylpropyl)piperazin-1-yl]-4,5-dihydropurine-2,6-dione?
The IUPAC name of 3-methyl-7-(3-phenylpropyl)-8-[4-(3-phenylpropyl)piperazin-1-yl]-4,5-dihydropurine-2,6-dione (CID 73328470) is 3-methyl-7-(3-phenylpropyl)-8-[4-(3-phenylpropyl)piperazin-1-yl]-4,5-dihydropurine-2,6-dione.
What is the SMILES notation for 3-methyl-7-(3-phenylpropyl)-8-[4-(3-phenylpropyl)piperazin-1-yl]-4,5-dihydropurine-2,6-dione?
The canonical SMILES for 3-methyl-7-(3-phenylpropyl)-8-[4-(3-phenylpropyl)piperazin-1-yl]-4,5-dihydropurine-2,6-dione is CN1C(=O)NC(=O)C2C1N=C(N1CCN(CCCc3ccccc3)CC1)N2CCCc1ccccc1.
What is the InChIKey of 3-methyl-7-(3-phenylpropyl)-8-[4-(3-phenylpropyl)piperazin-1-yl]-4,5-dihydropurine-2,6-dione?
The InChIKey is XLVIMIGMZWXEDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N6O2/c1-31-25-24(26(35)30-28(31)36)34(17-9-15-23-12-6-3-7-13-23)27(29-25)33-20-18-32(19-21-33)16-8-14-22-10-4-2-5-11-22/h2-7,10-13,24-25H,8-9,14-21H2,1H3,(H,30,35,36).
What are the key properties of 3-methyl-7-(3-phenylpropyl)-8-[4-(3-phenylpropyl)piperazin-1-yl]-4,5-dihydropurine-2,6-dione?
3-methyl-7-(3-phenylpropyl)-8-[4-(3-phenylpropyl)piperazin-1-yl]-4,5-dihydropurine-2,6-dione has a molecular weight of 488.64 g/mol, XLogP of 2.42, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-7-(3-phenylpropyl)-8-[4-(3-phenylpropyl)piperazin-1-yl]-4,5-dihydropurine-2,6-dione is sourced from PubChem (CID 73328470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).