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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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).