8-[2-(4-benzhydryloxypiperidin-1-yl)ethyl]-1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione;dihydrochloride

C30H39Cl2N5O3 — CID 24844105

IUPAC8-[2-(4-benzhydryloxypiperidin-1-yl)ethyl]-1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione;dihydrochloride
SMILESCC(C)Cn1c(=O)n(C)c(=O)c2[nH]c(CCN3CCC(OC(c4ccccc4)c4ccccc4)CC3)nc21.Cl.Cl
InChIInChI=1S/C30H37N5O3.2ClH/c1-21(2)20-35-28-26(29(36)33(3)30(35)37)31-25(32-28)16-19-34-17-14-24(15-18-34)38-27(22-10-6-4-7-11-22)23-12-8-5-9-13-23;;/h4-13,21,24,27H,14-20H2,1-3H3,(H,31,32);2*1H
InChIKeyJRVUGWHXRVRORB-UHFFFAOYSA-N
MW588.58 g/mol
LogP4.74
Rot. Bonds9

About 8-[2-(4-benzhydryloxypiperidin-1-yl)ethyl]-1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione;dihydrochloride

8-[2-(4-benzhydryloxypiperidin-1-yl)ethyl]-1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione;dihydrochloride (PubChem CID 24844105) has the molecular formula C30H39Cl2N5O3 and a molecular weight of 588.58 g/mol. Its IUPAC name is 8-[2-(4-benzhydryloxypiperidin-1-yl)ethyl]-1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione;dihydrochloride.

Molecular Properties

Compound Name8-[2-(4-benzhydryloxypiperidin-1-yl)ethyl]-1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione;dihydrochloride
PubChem CID24844105
Molecular FormulaC30H39Cl2N5O3
Molecular Weight588.58 g/mol
Exact Mass587.24
IUPAC Name8-[2-(4-benzhydryloxypiperidin-1-yl)ethyl]-1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione;dihydrochloride
SMILESCC(C)Cn1c(=O)n(C)c(=O)c2[nH]c(CCN3CCC(OC(c4ccccc4)c4ccccc4)CC3)nc21.Cl.Cl
InChIInChI=1S/C30H37N5O3.2ClH/c1-21(2)20-35-28-26(29(36)33(3)30(35)37)31-25(32-28)16-19-34-17-14-24(15-18-34)38-27(22-10-6-4-7-11-22)23-12-8-5-9-13-23;;/h4-13,21,24,27H,14-20H2,1-3H3,(H,31,32);2*1H
InChIKeyJRVUGWHXRVRORB-UHFFFAOYSA-N
XLogP4.74
TPSA85.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.58
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-[2-(4-benzhydryloxypiperidin-1-yl)ethyl]-1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione;dihydrochloride?
The IUPAC name of 8-[2-(4-benzhydryloxypiperidin-1-yl)ethyl]-1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione;dihydrochloride (CID 24844105) is 8-[2-(4-benzhydryloxypiperidin-1-yl)ethyl]-1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione;dihydrochloride.
What is the SMILES notation for 8-[2-(4-benzhydryloxypiperidin-1-yl)ethyl]-1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione;dihydrochloride?
The canonical SMILES for 8-[2-(4-benzhydryloxypiperidin-1-yl)ethyl]-1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione;dihydrochloride is CC(C)Cn1c(=O)n(C)c(=O)c2[nH]c(CCN3CCC(OC(c4ccccc4)c4ccccc4)CC3)nc21.Cl.Cl.
What is the InChIKey of 8-[2-(4-benzhydryloxypiperidin-1-yl)ethyl]-1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione;dihydrochloride?
The InChIKey is JRVUGWHXRVRORB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N5O3.2ClH/c1-21(2)20-35-28-26(29(36)33(3)30(35)37)31-25(32-28)16-19-34-17-14-24(15-18-34)38-27(22-10-6-4-7-11-22)23-12-8-5-9-13-23;;/h4-13,21,24,27H,14-20H2,1-3H3,(H,31,32);2*1H.
What are the key properties of 8-[2-(4-benzhydryloxypiperidin-1-yl)ethyl]-1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione;dihydrochloride?
8-[2-(4-benzhydryloxypiperidin-1-yl)ethyl]-1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione;dihydrochloride has a molecular weight of 588.58 g/mol, XLogP of 4.74, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-(4-benzhydryloxypiperidin-1-yl)ethyl]-1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione;dihydrochloride is sourced from PubChem (CID 24844105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).