7-(1-benzylpiperidin-4-yl)-9H-purin-8-one;7-piperidin-4-yl-9H-purin-8-one;hydrochloride

C27H33ClN10O2 — CID 161068997

IUPAC7-(1-benzylpiperidin-4-yl)-9H-purin-8-one;7-piperidin-4-yl-9H-purin-8-one;hydrochloride
SMILESCl.O=c1[nH]c2ncncc2n1C1CCN(Cc2ccccc2)CC1.O=c1[nH]c2ncncc2n1C1CCNCC1
InChIInChI=1S/C17H19N5O.C10H13N5O.ClH/c23-17-20-16-15(10-18-12-19-16)22(17)14-6-8-21(9-7-14)11-13-4-2-1-3-5-13;16-10-14-9-8(5-12-6-13-9)15(10)7-1-3-11-4-2-7;/h1-5,10,12,14H,6-9,11H2,(H,18,19,20,23);5-7,11H,1-4H2,(H,12,13,14,16);1H
InChIKeyZZILKAKVVTXZKM-UHFFFAOYSA-N
MW565.08 g/mol
LogP2.42
Rot. Bonds4

About 7-(1-benzylpiperidin-4-yl)-9H-purin-8-one;7-piperidin-4-yl-9H-purin-8-one;hydrochloride

7-(1-benzylpiperidin-4-yl)-9H-purin-8-one;7-piperidin-4-yl-9H-purin-8-one;hydrochloride (PubChem CID 161068997) has the molecular formula C27H33ClN10O2 and a molecular weight of 565.08 g/mol. Its IUPAC name is 7-(1-benzylpiperidin-4-yl)-9H-purin-8-one;7-piperidin-4-yl-9H-purin-8-one;hydrochloride.

Molecular Properties

Compound Name7-(1-benzylpiperidin-4-yl)-9H-purin-8-one;7-piperidin-4-yl-9H-purin-8-one;hydrochloride
PubChem CID161068997
Molecular FormulaC27H33ClN10O2
Molecular Weight565.08 g/mol
Exact Mass564.25
IUPAC Name7-(1-benzylpiperidin-4-yl)-9H-purin-8-one;7-piperidin-4-yl-9H-purin-8-one;hydrochloride
SMILESCl.O=c1[nH]c2ncncc2n1C1CCN(Cc2ccccc2)CC1.O=c1[nH]c2ncncc2n1C1CCNCC1
InChIInChI=1S/C17H19N5O.C10H13N5O.ClH/c23-17-20-16-15(10-18-12-19-16)22(17)14-6-8-21(9-7-14)11-13-4-2-1-3-5-13;16-10-14-9-8(5-12-6-13-9)15(10)7-1-3-11-4-2-7;/h1-5,10,12,14H,6-9,11H2,(H,18,19,20,23);5-7,11H,1-4H2,(H,12,13,14,16);1H
InChIKeyZZILKAKVVTXZKM-UHFFFAOYSA-N
XLogP2.42
TPSA142.41 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.08
LogP ≤ 52.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 7-(1-benzylpiperidin-4-yl)-9H-purin-8-one;7-piperidin-4-yl-9H-purin-8-one;hydrochloride with MolForge

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Related Compounds

3-(1-benzylpiperidin-4-yl)-1H-imidazo[4,5-b]pyrazin-2-one;3-piperidin-4-yl-1H-imidazo[4,5-b]pyrazin-2-one
CID 162053405
4-(8-oxo-9H-purin-7-yl)piperidine-1-carbaldehyde
CID 142952669
7-(oxan-4-yl)-9H-purin-8-one
CID 129139763
3-(1-benzylpiperidin-4-yl)-5-fluoro-1H-benzimidazol-2-one
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3-[1-[[4-(6-oxo-2-phenyl-1H-pyrazin-3-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 10152003
1-(azepan-4-yl)-3H-imidazo[4,5-b]pyridin-2-one
CID 170742162
1-benzylpiperidin-4-amine;piperazine
CID 68641719
1-piperidin-4-yl-6-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-3H-imidazo[4,5-b]pyridin-2-one
CID 172563900
8-benzyl-3-piperidin-4-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione;hydrochloride
CID 167995797
1-(1-benzylpiperidin-4-yl)quinolin-2-one
CID 14969566
1-(1-benzylpiperidin-4-yl)-2-chlorobenzimidazole
CID 18324773
3-[1-(2-phenylethyl)piperidin-4-yl]-1H-benzimidazol-2-one
CID 21262755

Frequently Asked Questions

What is the IUPAC name of 7-(1-benzylpiperidin-4-yl)-9H-purin-8-one;7-piperidin-4-yl-9H-purin-8-one;hydrochloride?
The IUPAC name of 7-(1-benzylpiperidin-4-yl)-9H-purin-8-one;7-piperidin-4-yl-9H-purin-8-one;hydrochloride (CID 161068997) is 7-(1-benzylpiperidin-4-yl)-9H-purin-8-one;7-piperidin-4-yl-9H-purin-8-one;hydrochloride.
What is the SMILES notation for 7-(1-benzylpiperidin-4-yl)-9H-purin-8-one;7-piperidin-4-yl-9H-purin-8-one;hydrochloride?
The canonical SMILES for 7-(1-benzylpiperidin-4-yl)-9H-purin-8-one;7-piperidin-4-yl-9H-purin-8-one;hydrochloride is Cl.O=c1[nH]c2ncncc2n1C1CCN(Cc2ccccc2)CC1.O=c1[nH]c2ncncc2n1C1CCNCC1.
What is the InChIKey of 7-(1-benzylpiperidin-4-yl)-9H-purin-8-one;7-piperidin-4-yl-9H-purin-8-one;hydrochloride?
The InChIKey is ZZILKAKVVTXZKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O.C10H13N5O.ClH/c23-17-20-16-15(10-18-12-19-16)22(17)14-6-8-21(9-7-14)11-13-4-2-1-3-5-13;16-10-14-9-8(5-12-6-13-9)15(10)7-1-3-11-4-2-7;/h1-5,10,12,14H,6-9,11H2,(H,18,19,20,23);5-7,11H,1-4H2,(H,12,13,14,16);1H.
What are the key properties of 7-(1-benzylpiperidin-4-yl)-9H-purin-8-one;7-piperidin-4-yl-9H-purin-8-one;hydrochloride?
7-(1-benzylpiperidin-4-yl)-9H-purin-8-one;7-piperidin-4-yl-9H-purin-8-one;hydrochloride has a molecular weight of 565.08 g/mol, XLogP of 2.42, 4 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1-benzylpiperidin-4-yl)-9H-purin-8-one;7-piperidin-4-yl-9H-purin-8-one;hydrochloride is sourced from PubChem (CID 161068997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).