7-[2-(4-methoxyphenyl)ethyl]-3-methyl-8-[(2E)-2-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]hydrazinyl]-4,5-dihydropurine-2,6-dione

C22H23N7O6 — CID 156590152

IUPAC7-[2-(4-methoxyphenyl)ethyl]-3-methyl-8-[(2E)-2-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]hydrazinyl]-4,5-dihydropurine-2,6-dione
SMILESCOc1ccc(CCN2C(N/N=C/C=C/c3ccc([N+](=O)[O-])o3)=NC3C2C(=O)NC(=O)N3C)cc1
InChIInChI=1S/C22H23N7O6/c1-27-19-18(20(30)25-22(27)31)28(13-11-14-5-7-15(34-2)8-6-14)21(24-19)26-23-12-3-4-16-9-10-17(35-16)29(32)33/h3-10,12,18-19H,11,13H2,1-2H3,(H,24,26)(H,25,30,31)/b4-3+,23-12+
InChIKeyNVVUYLFTUUQGBM-PXETXYMMSA-N
MW481.47 g/mol
LogP1.58
Rot. Bonds8

About 7-[2-(4-methoxyphenyl)ethyl]-3-methyl-8-[(2E)-2-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]hydrazinyl]-4,5-dihydropurine-2,6-dione

7-[2-(4-methoxyphenyl)ethyl]-3-methyl-8-[(2E)-2-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]hydrazinyl]-4,5-dihydropurine-2,6-dione (PubChem CID 156590152) has the molecular formula C22H23N7O6 and a molecular weight of 481.47 g/mol. Its IUPAC name is 7-[2-(4-methoxyphenyl)ethyl]-3-methyl-8-[(2E)-2-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]hydrazinyl]-4,5-dihydropurine-2,6-dione.

Molecular Properties

Compound Name7-[2-(4-methoxyphenyl)ethyl]-3-methyl-8-[(2E)-2-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]hydrazinyl]-4,5-dihydropurine-2,6-dione
PubChem CID156590152
Molecular FormulaC22H23N7O6
Molecular Weight481.47 g/mol
Exact Mass481.17
IUPAC Name7-[2-(4-methoxyphenyl)ethyl]-3-methyl-8-[(2E)-2-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]hydrazinyl]-4,5-dihydropurine-2,6-dione
SMILESCOc1ccc(CCN2C(N/N=C/C=C/c3ccc([N+](=O)[O-])o3)=NC3C2C(=O)NC(=O)N3C)cc1
InChIInChI=1S/C22H23N7O6/c1-27-19-18(20(30)25-22(27)31)28(13-11-14-5-7-15(34-2)8-6-14)21(24-19)26-23-12-3-4-16-9-10-17(35-16)29(32)33/h3-10,12,18-19H,11,13H2,1-2H3,(H,24,26)(H,25,30,31)/b4-3+,23-12+
InChIKeyNVVUYLFTUUQGBM-PXETXYMMSA-N
XLogP1.58
TPSA154.91 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.47
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

8-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-3-methyl-7-propyl-4,5-dihydropurine-2,6-dione
CID 156591148
7-[2-(4-methoxyphenyl)ethyl]-3-methyl-8-(2-methylpropylsulfanyl)-4,5-dihydropurine-2,6-dione
CID 74609768
3-methyl-8-[(2E)-2-[(3-nitrophenyl)methylidene]hydrazinyl]-7-pentyl-4,5-dihydropurine-2,6-dione
CID 156590590
8-[(2E)-2-[(4-bromophenyl)methylidene]hydrazinyl]-3-methyl-7-(2-phenoxyethyl)-4,5-dihydropurine-2,6-dione
CID 156591350
7-butyl-8-[(2E)-2-[(4-fluorophenyl)methylidene]hydrazinyl]-3-methyl-4,5-dihydropurine-2,6-dione
CID 167997408
7-[(4-fluorophenyl)methyl]-3-methyl-8-[2-[3-(5-nitrofuran-2-yl)prop-2-enylidene]hydrazinyl]purine-2,6-dione
CID 71961815
8-[(2E)-2-[(5-bromo-2-methoxyphenyl)methylidene]hydrazinyl]-3-methyl-7-propyl-4,5-dihydropurine-2,6-dione
CID 156591092
8-[(2E)-2-[(4-chlorophenyl)methylidene]hydrazinyl]-3-methyl-7-(2-methylpropyl)-4,5-dihydropurine-2,6-dione
CID 45043469
5-nitro-N-[(E)-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]amino]furan-2-carboxamide
CID 23424385
1,3-dimethyl-7-(2-phenylethyl)-8-[(2E)-2-[(4-phenylmethoxyphenyl)methylidene]hydrazinyl]-4,5-dihydropurine-2,6-dione
CID 45043449
8-bromo-3-methyl-7-[(4-nitrophenyl)methyl]-4,5-dihydropurine-2,6-dione
CID 78215169
bis(N'-ethyl-N-[(E)-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]amino]carbamimidothioate);palladium(2+)
CID 11982845

Frequently Asked Questions

What is the IUPAC name of 7-[2-(4-methoxyphenyl)ethyl]-3-methyl-8-[(2E)-2-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]hydrazinyl]-4,5-dihydropurine-2,6-dione?
The IUPAC name of 7-[2-(4-methoxyphenyl)ethyl]-3-methyl-8-[(2E)-2-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]hydrazinyl]-4,5-dihydropurine-2,6-dione (CID 156590152) is 7-[2-(4-methoxyphenyl)ethyl]-3-methyl-8-[(2E)-2-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]hydrazinyl]-4,5-dihydropurine-2,6-dione.
What is the SMILES notation for 7-[2-(4-methoxyphenyl)ethyl]-3-methyl-8-[(2E)-2-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]hydrazinyl]-4,5-dihydropurine-2,6-dione?
The canonical SMILES for 7-[2-(4-methoxyphenyl)ethyl]-3-methyl-8-[(2E)-2-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]hydrazinyl]-4,5-dihydropurine-2,6-dione is COc1ccc(CCN2C(N/N=C/C=C/c3ccc([N+](=O)[O-])o3)=NC3C2C(=O)NC(=O)N3C)cc1.
What is the InChIKey of 7-[2-(4-methoxyphenyl)ethyl]-3-methyl-8-[(2E)-2-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]hydrazinyl]-4,5-dihydropurine-2,6-dione?
The InChIKey is NVVUYLFTUUQGBM-PXETXYMMSA-N. The full InChI is InChI=1S/C22H23N7O6/c1-27-19-18(20(30)25-22(27)31)28(13-11-14-5-7-15(34-2)8-6-14)21(24-19)26-23-12-3-4-16-9-10-17(35-16)29(32)33/h3-10,12,18-19H,11,13H2,1-2H3,(H,24,26)(H,25,30,31)/b4-3+,23-12+.
What are the key properties of 7-[2-(4-methoxyphenyl)ethyl]-3-methyl-8-[(2E)-2-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]hydrazinyl]-4,5-dihydropurine-2,6-dione?
7-[2-(4-methoxyphenyl)ethyl]-3-methyl-8-[(2E)-2-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]hydrazinyl]-4,5-dihydropurine-2,6-dione has a molecular weight of 481.47 g/mol, XLogP of 1.58, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(4-methoxyphenyl)ethyl]-3-methyl-8-[(2E)-2-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]hydrazinyl]-4,5-dihydropurine-2,6-dione is sourced from PubChem (CID 156590152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).