7-benzyl-8-cyclopentyl-3-(3-methoxypropyl)-1-prop-2-enylpurine-2,6-dione

C24H30N4O3 — CID 19699223

IUPAC7-benzyl-8-cyclopentyl-3-(3-methoxypropyl)-1-prop-2-enylpurine-2,6-dione
SMILESC=CCn1c(=O)c2c(nc(C3CCCC3)n2Cc2ccccc2)n(CCCOC)c1=O
InChIInChI=1S/C24H30N4O3/c1-3-14-27-23(29)20-22(26(24(27)30)15-9-16-31-2)25-21(19-12-7-8-13-19)28(20)17-18-10-5-4-6-11-18/h3-6,10-11,19H,1,7-9,12-17H2,2H3
InChIKeyKGWRMRGGTDZUMB-UHFFFAOYSA-N
MW422.53 g/mol
LogP3.29
Rot. Bonds9

About 7-benzyl-8-cyclopentyl-3-(3-methoxypropyl)-1-prop-2-enylpurine-2,6-dione

7-benzyl-8-cyclopentyl-3-(3-methoxypropyl)-1-prop-2-enylpurine-2,6-dione (PubChem CID 19699223) has the molecular formula C24H30N4O3 and a molecular weight of 422.53 g/mol. Its IUPAC name is 7-benzyl-8-cyclopentyl-3-(3-methoxypropyl)-1-prop-2-enylpurine-2,6-dione.

Molecular Properties

Compound Name7-benzyl-8-cyclopentyl-3-(3-methoxypropyl)-1-prop-2-enylpurine-2,6-dione
PubChem CID19699223
Molecular FormulaC24H30N4O3
Molecular Weight422.53 g/mol
Exact Mass422.23
IUPAC Name7-benzyl-8-cyclopentyl-3-(3-methoxypropyl)-1-prop-2-enylpurine-2,6-dione
SMILESC=CCn1c(=O)c2c(nc(C3CCCC3)n2Cc2ccccc2)n(CCCOC)c1=O
InChIInChI=1S/C24H30N4O3/c1-3-14-27-23(29)20-22(26(24(27)30)15-9-16-31-2)25-21(19-12-7-8-13-19)28(20)17-18-10-5-4-6-11-18/h3-6,10-11,19H,1,7-9,12-17H2,2H3
InChIKeyKGWRMRGGTDZUMB-UHFFFAOYSA-N
XLogP3.29
TPSA71.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

7-benzyl-8-cyclopentyl-3-(2-methoxyethyl)purine-2,6-dione
CID 19699213
7-benzyl-8-cyclopentyl-3-[3-(4-hydroxyphenyl)propyl]-1-propylpurine-2,6-dione
CID 19699252
3-benzyl-8-cyclopentyl-1-propyl-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione
CID 10528812
3-benzyl-7-[(4-methoxyphenyl)methyl]-1-prop-2-enylpurine-2,6-dione
CID 11235036
8-cyclohexyl-3-ethyl-1-(2-methoxyethyl)-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione
CID 67911511
4-benzyl-7-methyl-2-prop-2-enyl-6H-purino[7,8-a]imidazole-1,3-dione
CID 44570416
7-benzyl-1-(3-ethenoxypropyl)-3-methyl-8-(3-methylphenyl)purine-2,6-dione
CID 144762169
8-cyclohexyl-1-(2-phenylethyl)-3-propyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione
CID 54559774
8-cyclohexyl-1,3-dipropyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione
CID 54567126
2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]-N-(cyclopropylmethyl)acetamide
CID 24667191
1-benzyl-3-(3-methoxypropyl)thieno[3,2-d]pyrimidine-2,4-dione
CID 6486358
2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]acetamide
CID 3384406

Frequently Asked Questions

What is the IUPAC name of 7-benzyl-8-cyclopentyl-3-(3-methoxypropyl)-1-prop-2-enylpurine-2,6-dione?
The IUPAC name of 7-benzyl-8-cyclopentyl-3-(3-methoxypropyl)-1-prop-2-enylpurine-2,6-dione (CID 19699223) is 7-benzyl-8-cyclopentyl-3-(3-methoxypropyl)-1-prop-2-enylpurine-2,6-dione.
What is the SMILES notation for 7-benzyl-8-cyclopentyl-3-(3-methoxypropyl)-1-prop-2-enylpurine-2,6-dione?
The canonical SMILES for 7-benzyl-8-cyclopentyl-3-(3-methoxypropyl)-1-prop-2-enylpurine-2,6-dione is C=CCn1c(=O)c2c(nc(C3CCCC3)n2Cc2ccccc2)n(CCCOC)c1=O.
What is the InChIKey of 7-benzyl-8-cyclopentyl-3-(3-methoxypropyl)-1-prop-2-enylpurine-2,6-dione?
The InChIKey is KGWRMRGGTDZUMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O3/c1-3-14-27-23(29)20-22(26(24(27)30)15-9-16-31-2)25-21(19-12-7-8-13-19)28(20)17-18-10-5-4-6-11-18/h3-6,10-11,19H,1,7-9,12-17H2,2H3.
What are the key properties of 7-benzyl-8-cyclopentyl-3-(3-methoxypropyl)-1-prop-2-enylpurine-2,6-dione?
7-benzyl-8-cyclopentyl-3-(3-methoxypropyl)-1-prop-2-enylpurine-2,6-dione has a molecular weight of 422.53 g/mol, XLogP of 3.29, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzyl-8-cyclopentyl-3-(3-methoxypropyl)-1-prop-2-enylpurine-2,6-dione is sourced from PubChem (CID 19699223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).