7-(2-hydroxy-3-piperidin-1-ylpropyl)-1,3-dimethyl-8-phenyl-4,5-dihydropurine-2,6-dione;hydrochloride

C21H30ClN5O3 — CID 75608963

IUPAC7-(2-hydroxy-3-piperidin-1-ylpropyl)-1,3-dimethyl-8-phenyl-4,5-dihydropurine-2,6-dione;hydrochloride
SMILESCN1C(=O)C2C(N=C(c3ccccc3)N2CC(O)CN2CCCCC2)N(C)C1=O.Cl
InChIInChI=1S/C21H29N5O3.ClH/c1-23-19-17(20(28)24(2)21(23)29)26(18(22-19)15-9-5-3-6-10-15)14-16(27)13-25-11-7-4-8-12-25;/h3,5-6,9-10,16-17,19,27H,4,7-8,11-14H2,1-2H3;1H
InChIKeyHFNRPYYYFMUWGP-UHFFFAOYSA-N
MW435.96 g/mol
LogP1.24
Rot. Bonds5

About 7-(2-hydroxy-3-piperidin-1-ylpropyl)-1,3-dimethyl-8-phenyl-4,5-dihydropurine-2,6-dione;hydrochloride

7-(2-hydroxy-3-piperidin-1-ylpropyl)-1,3-dimethyl-8-phenyl-4,5-dihydropurine-2,6-dione;hydrochloride (PubChem CID 75608963) has the molecular formula C21H30ClN5O3 and a molecular weight of 435.96 g/mol. Its IUPAC name is 7-(2-hydroxy-3-piperidin-1-ylpropyl)-1,3-dimethyl-8-phenyl-4,5-dihydropurine-2,6-dione;hydrochloride.

Molecular Properties

Compound Name7-(2-hydroxy-3-piperidin-1-ylpropyl)-1,3-dimethyl-8-phenyl-4,5-dihydropurine-2,6-dione;hydrochloride
PubChem CID75608963
Molecular FormulaC21H30ClN5O3
Molecular Weight435.96 g/mol
Exact Mass435.20
IUPAC Name7-(2-hydroxy-3-piperidin-1-ylpropyl)-1,3-dimethyl-8-phenyl-4,5-dihydropurine-2,6-dione;hydrochloride
SMILESCN1C(=O)C2C(N=C(c3ccccc3)N2CC(O)CN2CCCCC2)N(C)C1=O.Cl
InChIInChI=1S/C21H29N5O3.ClH/c1-23-19-17(20(28)24(2)21(23)29)26(18(22-19)15-9-5-3-6-10-15)14-16(27)13-25-11-7-4-8-12-25;/h3,5-6,9-10,16-17,19,27H,4,7-8,11-14H2,1-2H3;1H
InChIKeyHFNRPYYYFMUWGP-UHFFFAOYSA-N
XLogP1.24
TPSA79.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.96
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 7-(2-hydroxy-3-piperidin-1-ylpropyl)-1,3-dimethyl-8-phenyl-4,5-dihydropurine-2,6-dione;hydrochloride with MolForge

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Related Compounds

7-[2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-1,3-dimethyl-8-phenyl-4,5-dihydropurine-2,6-dione;dihydrochloride
CID 75608965
1,3-dimethyl-7-[(E)-3-phenylprop-2-enyl]-8-(piperidin-1-ylmethyl)-4,5-dihydropurine-2,6-dione
CID 167999211
8-(azepan-1-yl)-7-[3-(3,4-dimethylphenoxy)-2-hydroxypropyl]-1,3-dimethyl-4,5-dihydropurine-2,6-dione
CID 73327642
1,3-dimethyl-7-(3-phenoxypropyl)-8-piperidin-1-yl-4,5-dihydropurine-2,6-dione
CID 74609724
7-(2-hydroxy-3-naphthalen-2-yloxypropyl)-1,3-dimethyl-8-(propan-2-ylamino)-4,5-dihydropurine-2,6-dione
CID 74609715
1,3-dimethyl-6-phenyl-4a,8,9,11a-tetrahydropurino[8,7-b][1,3,5]thiadiazepine-2,4-dione
CID 73200559
8-[(4-benzylpiperazin-1-yl)methyl]-1,3-dimethyl-7-(2-phenylethyl)-4,5-dihydropurine-2,6-dione
CID 74570654
7-benzyl-1,3-dimethyl-8-morpholin-4-yl-4,5-dihydropurine-2,6-dione
CID 78212382
1,3-dimethyl-8-(morpholin-4-ylmethyl)-7-(2-phenylethyl)-4,5-dihydropurine-2,6-dione
CID 74688806
8-[[benzyl(methyl)amino]methyl]-1,3-dimethyl-7-(2-methylpropyl)-4,5-dihydropurine-2,6-dione
CID 74474248
4-[3-(azepan-1-yl)-2-hydroxypropyl]-3-[(E)-2-phenylethenyl]-1,2,4-oxadiazolidin-5-one
CID 71607828
8-(azepan-1-yl)-1,3-dimethyl-7-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]-4,5-dihydropurine-2,6-dione
CID 78325772

Frequently Asked Questions

What is the IUPAC name of 7-(2-hydroxy-3-piperidin-1-ylpropyl)-1,3-dimethyl-8-phenyl-4,5-dihydropurine-2,6-dione;hydrochloride?
The IUPAC name of 7-(2-hydroxy-3-piperidin-1-ylpropyl)-1,3-dimethyl-8-phenyl-4,5-dihydropurine-2,6-dione;hydrochloride (CID 75608963) is 7-(2-hydroxy-3-piperidin-1-ylpropyl)-1,3-dimethyl-8-phenyl-4,5-dihydropurine-2,6-dione;hydrochloride.
What is the SMILES notation for 7-(2-hydroxy-3-piperidin-1-ylpropyl)-1,3-dimethyl-8-phenyl-4,5-dihydropurine-2,6-dione;hydrochloride?
The canonical SMILES for 7-(2-hydroxy-3-piperidin-1-ylpropyl)-1,3-dimethyl-8-phenyl-4,5-dihydropurine-2,6-dione;hydrochloride is CN1C(=O)C2C(N=C(c3ccccc3)N2CC(O)CN2CCCCC2)N(C)C1=O.Cl.
What is the InChIKey of 7-(2-hydroxy-3-piperidin-1-ylpropyl)-1,3-dimethyl-8-phenyl-4,5-dihydropurine-2,6-dione;hydrochloride?
The InChIKey is HFNRPYYYFMUWGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O3.ClH/c1-23-19-17(20(28)24(2)21(23)29)26(18(22-19)15-9-5-3-6-10-15)14-16(27)13-25-11-7-4-8-12-25;/h3,5-6,9-10,16-17,19,27H,4,7-8,11-14H2,1-2H3;1H.
What are the key properties of 7-(2-hydroxy-3-piperidin-1-ylpropyl)-1,3-dimethyl-8-phenyl-4,5-dihydropurine-2,6-dione;hydrochloride?
7-(2-hydroxy-3-piperidin-1-ylpropyl)-1,3-dimethyl-8-phenyl-4,5-dihydropurine-2,6-dione;hydrochloride has a molecular weight of 435.96 g/mol, XLogP of 1.24, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-hydroxy-3-piperidin-1-ylpropyl)-1,3-dimethyl-8-phenyl-4,5-dihydropurine-2,6-dione;hydrochloride is sourced from PubChem (CID 75608963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).