3-benzyl-7-cyclopentyl-8-(3-nitrophenyl)purine-2,6-dione

C23H21N5O4 — CID 167799062

IUPAC3-benzyl-7-cyclopentyl-8-(3-nitrophenyl)purine-2,6-dione
SMILESO=c1[nH]c(=O)n(Cc2ccccc2)c2nc(-c3cccc([N+](=O)[O-])c3)n(C3CCCC3)c12
InChIInChI=1S/C23H21N5O4/c29-22-19-21(26(23(30)25-22)14-15-7-2-1-3-8-15)24-20(27(19)17-10-4-5-11-17)16-9-6-12-18(13-16)28(31)32/h1-3,6-9,12-13,17H,4-5,10-11,14H2,(H,25,29,30)
InChIKeyRDYWBEBPOJSPSN-UHFFFAOYSA-N
MW431.45 g/mol
LogP3.62
Rot. Bonds5

About 3-benzyl-7-cyclopentyl-8-(3-nitrophenyl)purine-2,6-dione

3-benzyl-7-cyclopentyl-8-(3-nitrophenyl)purine-2,6-dione (PubChem CID 167799062) has the molecular formula C23H21N5O4 and a molecular weight of 431.45 g/mol. Its IUPAC name is 3-benzyl-7-cyclopentyl-8-(3-nitrophenyl)purine-2,6-dione.

Molecular Properties

Compound Name3-benzyl-7-cyclopentyl-8-(3-nitrophenyl)purine-2,6-dione
PubChem CID167799062
Molecular FormulaC23H21N5O4
Molecular Weight431.45 g/mol
Exact Mass431.16
IUPAC Name3-benzyl-7-cyclopentyl-8-(3-nitrophenyl)purine-2,6-dione
SMILESO=c1[nH]c(=O)n(Cc2ccccc2)c2nc(-c3cccc([N+](=O)[O-])c3)n(C3CCCC3)c12
InChIInChI=1S/C23H21N5O4/c29-22-19-21(26(23(30)25-22)14-15-7-2-1-3-8-15)24-20(27(19)17-10-4-5-11-17)16-9-6-12-18(13-16)28(31)32/h1-3,6-9,12-13,17H,4-5,10-11,14H2,(H,25,29,30)
InChIKeyRDYWBEBPOJSPSN-UHFFFAOYSA-N
XLogP3.62
TPSA115.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.45
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

4-cyclopropyl-3-(3-nitrophenyl)-1H-1,2,4-triazol-5-one
CID 58012096
3-benzyl-8-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-7-methylpurine-2,6-dione
CID 3938268
3-benzyl-7-methyl-8-nitropurine-2,6-dione
CID 10380105
3-benzyl-7-propyl-8-[3-(trifluoromethyl)phenyl]purine-2,6-dione
CID 3428344
4-benzyl-3-benzylsulfanyl-5-(3-nitrophenyl)-1,2,4-triazole
CID 4596781
3-benzyl-8-(4-methoxyphenyl)-7-[[(2R)-oxolan-2-yl]methyl]purine-2,6-dione
CID 25341710
3-benzyl-8-(4-ethylphenyl)-7-[[(2R)-oxolan-2-yl]methyl]purine-2,6-dione
CID 41083552
3-benzyl-8-(4-ethylphenyl)-7-[[(2S)-oxolan-2-yl]methyl]purine-2,6-dione
CID 41083551
3-benzyl-8-methyl-7H-purine-2,6-dione
CID 69118502
4-[3-benzyl-2,6-dioxo-7-[[(2S)-oxolan-2-yl]methyl]purin-8-yl]benzonitrile
CID 41106717
3-benzyl-8-(3-chloro-4,5-dimethoxyphenyl)-7-[[(2R)-oxolan-2-yl]methyl]purine-2,6-dione
CID 25352472
1-ethyl-5-(3-nitrophenyl)pyrido[2,3-d]pyrimidine-2,4-dione
CID 17160078

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-7-cyclopentyl-8-(3-nitrophenyl)purine-2,6-dione?
The IUPAC name of 3-benzyl-7-cyclopentyl-8-(3-nitrophenyl)purine-2,6-dione (CID 167799062) is 3-benzyl-7-cyclopentyl-8-(3-nitrophenyl)purine-2,6-dione.
What is the SMILES notation for 3-benzyl-7-cyclopentyl-8-(3-nitrophenyl)purine-2,6-dione?
The canonical SMILES for 3-benzyl-7-cyclopentyl-8-(3-nitrophenyl)purine-2,6-dione is O=c1[nH]c(=O)n(Cc2ccccc2)c2nc(-c3cccc([N+](=O)[O-])c3)n(C3CCCC3)c12.
What is the InChIKey of 3-benzyl-7-cyclopentyl-8-(3-nitrophenyl)purine-2,6-dione?
The InChIKey is RDYWBEBPOJSPSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O4/c29-22-19-21(26(23(30)25-22)14-15-7-2-1-3-8-15)24-20(27(19)17-10-4-5-11-17)16-9-6-12-18(13-16)28(31)32/h1-3,6-9,12-13,17H,4-5,10-11,14H2,(H,25,29,30).
What are the key properties of 3-benzyl-7-cyclopentyl-8-(3-nitrophenyl)purine-2,6-dione?
3-benzyl-7-cyclopentyl-8-(3-nitrophenyl)purine-2,6-dione has a molecular weight of 431.45 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-7-cyclopentyl-8-(3-nitrophenyl)purine-2,6-dione is sourced from PubChem (CID 167799062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).