7-benzyl-8-cyclopentyl-3-[2-(4-methoxyphenyl)ethyl]-1-propylpurine-2,6-dione

C29H34N4O3 — CID 19699179

IUPAC7-benzyl-8-cyclopentyl-3-[2-(4-methoxyphenyl)ethyl]-1-propylpurine-2,6-dione
SMILESCCCn1c(=O)c2c(nc(C3CCCC3)n2Cc2ccccc2)n(CCc2ccc(OC)cc2)c1=O
InChIInChI=1S/C29H34N4O3/c1-3-18-32-28(34)25-27(31(29(32)35)19-17-21-13-15-24(36-2)16-14-21)30-26(23-11-7-8-12-23)33(25)20-22-9-5-4-6-10-22/h4-6,9-10,13-16,23H,3,7-8,11-12,17-20H2,1-2H3
InChIKeyVDFXIAJQRBQZKM-UHFFFAOYSA-N
MW486.62 g/mol
LogP4.73
Rot. Bonds9

About 7-benzyl-8-cyclopentyl-3-[2-(4-methoxyphenyl)ethyl]-1-propylpurine-2,6-dione

7-benzyl-8-cyclopentyl-3-[2-(4-methoxyphenyl)ethyl]-1-propylpurine-2,6-dione (PubChem CID 19699179) has the molecular formula C29H34N4O3 and a molecular weight of 486.62 g/mol. Its IUPAC name is 7-benzyl-8-cyclopentyl-3-[2-(4-methoxyphenyl)ethyl]-1-propylpurine-2,6-dione.

Molecular Properties

Compound Name7-benzyl-8-cyclopentyl-3-[2-(4-methoxyphenyl)ethyl]-1-propylpurine-2,6-dione
PubChem CID19699179
Molecular FormulaC29H34N4O3
Molecular Weight486.62 g/mol
Exact Mass486.26
IUPAC Name7-benzyl-8-cyclopentyl-3-[2-(4-methoxyphenyl)ethyl]-1-propylpurine-2,6-dione
SMILESCCCn1c(=O)c2c(nc(C3CCCC3)n2Cc2ccccc2)n(CCc2ccc(OC)cc2)c1=O
InChIInChI=1S/C29H34N4O3/c1-3-18-32-28(34)25-27(31(29(32)35)19-17-21-13-15-24(36-2)16-14-21)30-26(23-11-7-8-12-23)33(25)20-22-9-5-4-6-10-22/h4-6,9-10,13-16,23H,3,7-8,11-12,17-20H2,1-2H3
InChIKeyVDFXIAJQRBQZKM-UHFFFAOYSA-N
XLogP4.73
TPSA71.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.62
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-benzyl-8-cyclopentyl-3-[2-(4-methoxyphenyl)ethyl]-1-propylpurine-2,6-dione?
The IUPAC name of 7-benzyl-8-cyclopentyl-3-[2-(4-methoxyphenyl)ethyl]-1-propylpurine-2,6-dione (CID 19699179) is 7-benzyl-8-cyclopentyl-3-[2-(4-methoxyphenyl)ethyl]-1-propylpurine-2,6-dione.
What is the SMILES notation for 7-benzyl-8-cyclopentyl-3-[2-(4-methoxyphenyl)ethyl]-1-propylpurine-2,6-dione?
The canonical SMILES for 7-benzyl-8-cyclopentyl-3-[2-(4-methoxyphenyl)ethyl]-1-propylpurine-2,6-dione is CCCn1c(=O)c2c(nc(C3CCCC3)n2Cc2ccccc2)n(CCc2ccc(OC)cc2)c1=O.
What is the InChIKey of 7-benzyl-8-cyclopentyl-3-[2-(4-methoxyphenyl)ethyl]-1-propylpurine-2,6-dione?
The InChIKey is VDFXIAJQRBQZKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N4O3/c1-3-18-32-28(34)25-27(31(29(32)35)19-17-21-13-15-24(36-2)16-14-21)30-26(23-11-7-8-12-23)33(25)20-22-9-5-4-6-10-22/h4-6,9-10,13-16,23H,3,7-8,11-12,17-20H2,1-2H3.
What are the key properties of 7-benzyl-8-cyclopentyl-3-[2-(4-methoxyphenyl)ethyl]-1-propylpurine-2,6-dione?
7-benzyl-8-cyclopentyl-3-[2-(4-methoxyphenyl)ethyl]-1-propylpurine-2,6-dione has a molecular weight of 486.62 g/mol, XLogP of 4.73, 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-[2-(4-methoxyphenyl)ethyl]-1-propylpurine-2,6-dione is sourced from PubChem (CID 19699179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).