7-[2-hydroxy-2-(4-nitrophenyl)ethyl]-3-methyl-8-piperazin-1-ylpurine-2,6-dione;hydrochloride

C18H22ClN7O5 — CID 3064732

IUPAC7-[2-hydroxy-2-(4-nitrophenyl)ethyl]-3-methyl-8-piperazin-1-ylpurine-2,6-dione;hydrochloride
SMILESCl.Cn1c(=O)[nH]c(=O)c2c1nc(N1CCNCC1)n2CC(O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H21N7O5.ClH/c1-22-15-14(16(27)21-18(22)28)24(17(20-15)23-8-6-19-7-9-23)10-13(26)11-2-4-12(5-3-11)25(29)30;/h2-5,13,19,26H,6-10H2,1H3,(H,21,27,28);1H
InChIKeyDNBQWGZXRRPRFX-UHFFFAOYSA-N
MW451.87 g/mol
LogP-0.10
Rot. Bonds5

About 7-[2-hydroxy-2-(4-nitrophenyl)ethyl]-3-methyl-8-piperazin-1-ylpurine-2,6-dione;hydrochloride

7-[2-hydroxy-2-(4-nitrophenyl)ethyl]-3-methyl-8-piperazin-1-ylpurine-2,6-dione;hydrochloride (PubChem CID 3064732) has the molecular formula C18H22ClN7O5 and a molecular weight of 451.87 g/mol. Its IUPAC name is 7-[2-hydroxy-2-(4-nitrophenyl)ethyl]-3-methyl-8-piperazin-1-ylpurine-2,6-dione;hydrochloride.

Molecular Properties

Compound Name7-[2-hydroxy-2-(4-nitrophenyl)ethyl]-3-methyl-8-piperazin-1-ylpurine-2,6-dione;hydrochloride
PubChem CID3064732
Molecular FormulaC18H22ClN7O5
Molecular Weight451.87 g/mol
Exact Mass451.14
IUPAC Name7-[2-hydroxy-2-(4-nitrophenyl)ethyl]-3-methyl-8-piperazin-1-ylpurine-2,6-dione;hydrochloride
SMILESCl.Cn1c(=O)[nH]c(=O)c2c1nc(N1CCNCC1)n2CC(O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H21N7O5.ClH/c1-22-15-14(16(27)21-18(22)28)24(17(20-15)23-8-6-19-7-9-23)10-13(26)11-2-4-12(5-3-11)25(29)30;/h2-5,13,19,26H,6-10H2,1H3,(H,21,27,28);1H
InChIKeyDNBQWGZXRRPRFX-UHFFFAOYSA-N
XLogP-0.10
TPSA151.32 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.87
LogP ≤ 5-0.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

7-[(2R)-2-hydroxy-3-(4-nitrophenoxy)propyl]-3-methyl-8-pyrrolidin-1-ylpurine-2,6-dione
CID 41476025
7-(2-hydroxy-2-phenylethyl)-3-methyl-8-pyrrolidin-1-ylpurine-2,6-dione
CID 3159078
7-[(2S)-2-hydroxy-2-phenylethyl]-3-methyl-8-morpholin-4-ylpurine-2,6-dione
CID 7120114
2-(3-methyl-2,6-dioxo-8-piperazin-1-ylpurin-7-yl)acetamide
CID 4278932
7-[2-hydroxy-3-(4-methylphenoxy)propyl]-3-methyl-8-piperazin-1-ylpurine-2,6-dione
CID 3295488
7-[(2S)-3-(4-chlorophenoxy)-2-hydroxypropyl]-3-methyl-8-piperazin-1-ylpurine-2,6-dione
CID 41435151
7-[(2S)-3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-3-methyl-8-piperazin-1-ylpurine-2,6-dione
CID 99806495
8-(azepan-1-yl)-7-[(2R)-3-chloro-2-hydroxypropyl]-3-methylpurine-2,6-dione
CID 1102620
7-[(2R)-3-chloro-2-hydroxypropyl]-3-methyl-8-piperidin-1-ylpurine-2,6-dione
CID 677803
ethyl 2-(3-methyl-2,6-dioxo-8-piperazin-1-ylpurin-7-yl)acetate
CID 132585677
7-(3-chloro-2-hydroxypropyl)-3-methyl-8-morpholin-4-ylpurine-2,6-dione
CID 3117112
3-methyl-7-[2-methyl-3-(3-methyl-2,6-dioxo-8-piperidin-1-ylpurin-7-yl)propyl]-8-piperidin-1-ylpurine-2,6-dione
CID 44967650

Frequently Asked Questions

What is the IUPAC name of 7-[2-hydroxy-2-(4-nitrophenyl)ethyl]-3-methyl-8-piperazin-1-ylpurine-2,6-dione;hydrochloride?
The IUPAC name of 7-[2-hydroxy-2-(4-nitrophenyl)ethyl]-3-methyl-8-piperazin-1-ylpurine-2,6-dione;hydrochloride (CID 3064732) is 7-[2-hydroxy-2-(4-nitrophenyl)ethyl]-3-methyl-8-piperazin-1-ylpurine-2,6-dione;hydrochloride.
What is the SMILES notation for 7-[2-hydroxy-2-(4-nitrophenyl)ethyl]-3-methyl-8-piperazin-1-ylpurine-2,6-dione;hydrochloride?
The canonical SMILES for 7-[2-hydroxy-2-(4-nitrophenyl)ethyl]-3-methyl-8-piperazin-1-ylpurine-2,6-dione;hydrochloride is Cl.Cn1c(=O)[nH]c(=O)c2c1nc(N1CCNCC1)n2CC(O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 7-[2-hydroxy-2-(4-nitrophenyl)ethyl]-3-methyl-8-piperazin-1-ylpurine-2,6-dione;hydrochloride?
The InChIKey is DNBQWGZXRRPRFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N7O5.ClH/c1-22-15-14(16(27)21-18(22)28)24(17(20-15)23-8-6-19-7-9-23)10-13(26)11-2-4-12(5-3-11)25(29)30;/h2-5,13,19,26H,6-10H2,1H3,(H,21,27,28);1H.
What are the key properties of 7-[2-hydroxy-2-(4-nitrophenyl)ethyl]-3-methyl-8-piperazin-1-ylpurine-2,6-dione;hydrochloride?
7-[2-hydroxy-2-(4-nitrophenyl)ethyl]-3-methyl-8-piperazin-1-ylpurine-2,6-dione;hydrochloride has a molecular weight of 451.87 g/mol, XLogP of -0.10, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-hydroxy-2-(4-nitrophenyl)ethyl]-3-methyl-8-piperazin-1-ylpurine-2,6-dione;hydrochloride is sourced from PubChem (CID 3064732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).