8-[3-cyclopentyl-5-(4-methoxyphenyl)pentyl]-3,7-dihydropurine-2,6-dione

C22H28N4O3 — CID 67787935

IUPAC8-[3-cyclopentyl-5-(4-methoxyphenyl)pentyl]-3,7-dihydropurine-2,6-dione
SMILESCOc1ccc(CCC(CCc2nc3[nH]c(=O)[nH]c(=O)c3[nH]2)C2CCCC2)cc1
InChIInChI=1S/C22H28N4O3/c1-29-17-11-7-14(8-12-17)6-9-16(15-4-2-3-5-15)10-13-18-23-19-20(24-18)25-22(28)26-21(19)27/h7-8,11-12,15-16H,2-6,9-10,13H2,1H3,(H3,23,24,25,26,27,28)
InChIKeyXCKSEDNOEMQCHP-UHFFFAOYSA-N
MW396.49 g/mol
LogP3.32
Rot. Bonds8

About 8-[3-cyclopentyl-5-(4-methoxyphenyl)pentyl]-3,7-dihydropurine-2,6-dione

8-[3-cyclopentyl-5-(4-methoxyphenyl)pentyl]-3,7-dihydropurine-2,6-dione (PubChem CID 67787935) has the molecular formula C22H28N4O3 and a molecular weight of 396.49 g/mol. Its IUPAC name is 8-[3-cyclopentyl-5-(4-methoxyphenyl)pentyl]-3,7-dihydropurine-2,6-dione.

Molecular Properties

Compound Name8-[3-cyclopentyl-5-(4-methoxyphenyl)pentyl]-3,7-dihydropurine-2,6-dione
PubChem CID67787935
Molecular FormulaC22H28N4O3
Molecular Weight396.49 g/mol
Exact Mass396.22
IUPAC Name8-[3-cyclopentyl-5-(4-methoxyphenyl)pentyl]-3,7-dihydropurine-2,6-dione
SMILESCOc1ccc(CCC(CCc2nc3[nH]c(=O)[nH]c(=O)c3[nH]2)C2CCCC2)cc1
InChIInChI=1S/C22H28N4O3/c1-29-17-11-7-14(8-12-17)6-9-16(15-4-2-3-5-15)10-13-18-23-19-20(24-18)25-22(28)26-21(19)27/h7-8,11-12,15-16H,2-6,9-10,13H2,1H3,(H3,23,24,25,26,27,28)
InChIKeyXCKSEDNOEMQCHP-UHFFFAOYSA-N
XLogP3.32
TPSA103.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 53.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 8-[3-cyclopentyl-5-(4-methoxyphenyl)pentyl]-3,7-dihydropurine-2,6-dione with MolForge

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Related Compounds

1-cyclohexyl-3-(4-methoxyphenyl)-N-methylpropan-1-amine
CID 65445325
1-cyclooctyl-3-(4-methoxyphenyl)propan-1-ol
CID 80603730
8-(propan-2-yloxymethyl)-3,7-dihydropurine-2,6-dione
CID 114403027
1-cyclobutyl-3-(4-methoxyphenyl)propan-1-amine
CID 65446100
N-[4-(4-methoxyphenyl)butan-2-yl]cyclohexanamine
CID 43755987
8-[2-(2-aminophenyl)ethyl]-3,7-dihydropurine-2,6-dione
CID 107272712
8-benzyl-3,7-dihydropurine-2,6-dione
CID 18435695
N-(cyclopentylmethyl)-4-(4-methoxyphenyl)butan-2-amine
CID 43775517
1-cyclobutyl-3-(4-methoxyphenyl)-N-propylpropan-1-amine
CID 65446483
3-(4-methoxyphenyl)-N-methyl-1-(thiolan-2-yl)propan-1-amine
CID 80621656
8-(3,5-dimethoxyphenyl)-3,7-dihydropurine-2,6-dione
CID 115600427
N-[(2R)-4-(4-methoxyphenyl)butan-2-yl]-3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanamide
CID 52510712

Frequently Asked Questions

What is the IUPAC name of 8-[3-cyclopentyl-5-(4-methoxyphenyl)pentyl]-3,7-dihydropurine-2,6-dione?
The IUPAC name of 8-[3-cyclopentyl-5-(4-methoxyphenyl)pentyl]-3,7-dihydropurine-2,6-dione (CID 67787935) is 8-[3-cyclopentyl-5-(4-methoxyphenyl)pentyl]-3,7-dihydropurine-2,6-dione.
What is the SMILES notation for 8-[3-cyclopentyl-5-(4-methoxyphenyl)pentyl]-3,7-dihydropurine-2,6-dione?
The canonical SMILES for 8-[3-cyclopentyl-5-(4-methoxyphenyl)pentyl]-3,7-dihydropurine-2,6-dione is COc1ccc(CCC(CCc2nc3[nH]c(=O)[nH]c(=O)c3[nH]2)C2CCCC2)cc1.
What is the InChIKey of 8-[3-cyclopentyl-5-(4-methoxyphenyl)pentyl]-3,7-dihydropurine-2,6-dione?
The InChIKey is XCKSEDNOEMQCHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O3/c1-29-17-11-7-14(8-12-17)6-9-16(15-4-2-3-5-15)10-13-18-23-19-20(24-18)25-22(28)26-21(19)27/h7-8,11-12,15-16H,2-6,9-10,13H2,1H3,(H3,23,24,25,26,27,28).
What are the key properties of 8-[3-cyclopentyl-5-(4-methoxyphenyl)pentyl]-3,7-dihydropurine-2,6-dione?
8-[3-cyclopentyl-5-(4-methoxyphenyl)pentyl]-3,7-dihydropurine-2,6-dione has a molecular weight of 396.49 g/mol, XLogP of 3.32, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-cyclopentyl-5-(4-methoxyphenyl)pentyl]-3,7-dihydropurine-2,6-dione is sourced from PubChem (CID 67787935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).