7-[8-(4-methoxyphenyl)-8-oxooctyl]-1,3-dimethylpurine-2,6-dione

C22H28N4O4 — CID 10835498

IUPAC7-[8-(4-methoxyphenyl)-8-oxooctyl]-1,3-dimethylpurine-2,6-dione
SMILESCOc1ccc(C(=O)CCCCCCCn2cnc3c2c(=O)n(C)c(=O)n3C)cc1
InChIInChI=1S/C22H28N4O4/c1-24-20-19(21(28)25(2)22(24)29)26(15-23-20)14-8-6-4-5-7-9-18(27)16-10-12-17(30-3)13-11-16/h10-13,15H,4-9,14H2,1-3H3
InChIKeyVGMQPZOYXPOEOR-UHFFFAOYSA-N
MW412.49 g/mol
LogP2.67
Rot. Bonds10

About 7-[8-(4-methoxyphenyl)-8-oxooctyl]-1,3-dimethylpurine-2,6-dione

7-[8-(4-methoxyphenyl)-8-oxooctyl]-1,3-dimethylpurine-2,6-dione (PubChem CID 10835498) has the molecular formula C22H28N4O4 and a molecular weight of 412.49 g/mol. Its IUPAC name is 7-[8-(4-methoxyphenyl)-8-oxooctyl]-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name7-[8-(4-methoxyphenyl)-8-oxooctyl]-1,3-dimethylpurine-2,6-dione
PubChem CID10835498
Molecular FormulaC22H28N4O4
Molecular Weight412.49 g/mol
Exact Mass412.21
IUPAC Name7-[8-(4-methoxyphenyl)-8-oxooctyl]-1,3-dimethylpurine-2,6-dione
SMILESCOc1ccc(C(=O)CCCCCCCn2cnc3c2c(=O)n(C)c(=O)n3C)cc1
InChIInChI=1S/C22H28N4O4/c1-24-20-19(21(28)25(2)22(24)29)26(15-23-20)14-8-6-4-5-7-9-18(27)16-10-12-17(30-3)13-11-16/h10-13,15H,4-9,14H2,1-3H3
InChIKeyVGMQPZOYXPOEOR-UHFFFAOYSA-N
XLogP2.67
TPSA88.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(4-methoxyphenyl)methyl]propanamide
CID 6494603
7-(15-hydroxypentadecyl)-1,3-dimethylpurine-2,6-dione
CID 67820115
4-[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propoxy]-3-methoxybenzoic acid
CID 175110659
1,3-dimethyl-7-[2-oxo-2-(4-phenoxyphenyl)ethyl]purine-2,6-dione
CID 38833556
1,9-bis(4-methoxyphenyl)nonane-1,9-dione
CID 3499009
N-[(2,5-dimethoxyphenyl)methyl]-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide
CID 33103949
7-[2-(4-hydroxyphenyl)-2-oxoethyl]-1,3-dimethylpurine-2,6-dione
CID 17410865
7-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]-1,3-dimethylpurine-2,6-dione
CID 18195122
1,3-dimethyl-7-(3-oxobutyl)purine-2,6-dione
CID 10634405
1-(4-methoxyphenyl)tetradecan-1-one
CID 4168978
1-(4-methoxyphenyl)nonan-1-one
CID 3628625
N-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl]-4-oxo-4-phenylbutanamide
CID 122635857

Frequently Asked Questions

What is the IUPAC name of 7-[8-(4-methoxyphenyl)-8-oxooctyl]-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 7-[8-(4-methoxyphenyl)-8-oxooctyl]-1,3-dimethylpurine-2,6-dione (CID 10835498) is 7-[8-(4-methoxyphenyl)-8-oxooctyl]-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 7-[8-(4-methoxyphenyl)-8-oxooctyl]-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 7-[8-(4-methoxyphenyl)-8-oxooctyl]-1,3-dimethylpurine-2,6-dione is COc1ccc(C(=O)CCCCCCCn2cnc3c2c(=O)n(C)c(=O)n3C)cc1.
What is the InChIKey of 7-[8-(4-methoxyphenyl)-8-oxooctyl]-1,3-dimethylpurine-2,6-dione?
The InChIKey is VGMQPZOYXPOEOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O4/c1-24-20-19(21(28)25(2)22(24)29)26(15-23-20)14-8-6-4-5-7-9-18(27)16-10-12-17(30-3)13-11-16/h10-13,15H,4-9,14H2,1-3H3.
What are the key properties of 7-[8-(4-methoxyphenyl)-8-oxooctyl]-1,3-dimethylpurine-2,6-dione?
7-[8-(4-methoxyphenyl)-8-oxooctyl]-1,3-dimethylpurine-2,6-dione has a molecular weight of 412.49 g/mol, XLogP of 2.67, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[8-(4-methoxyphenyl)-8-oxooctyl]-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 10835498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).