6-(3-methoxypropyl)-4,7,8-trimethyl-2-phenacyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione

C22H27N5O4 — CID 78413533

IUPAC6-(3-methoxypropyl)-4,7,8-trimethyl-2-phenacyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
SMILESCOCCCN1C2=NC3C(C(=O)N(CC(=O)c4ccccc4)C(=O)N3C)N2C(C)=C1C
InChIInChI=1S/C22H27N5O4/c1-14-15(2)27-18-19(23-21(27)25(14)11-8-12-31-4)24(3)22(30)26(20(18)29)13-17(28)16-9-6-5-7-10-16/h5-7,9-10,18-19H,8,11-13H2,1-4H3
InChIKeyHICVZEGSEBAPOD-UHFFFAOYSA-N
MW425.49 g/mol
LogP1.73
Rot. Bonds7

About 6-(3-methoxypropyl)-4,7,8-trimethyl-2-phenacyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione

6-(3-methoxypropyl)-4,7,8-trimethyl-2-phenacyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione (PubChem CID 78413533) has the molecular formula C22H27N5O4 and a molecular weight of 425.49 g/mol. Its IUPAC name is 6-(3-methoxypropyl)-4,7,8-trimethyl-2-phenacyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione.

Molecular Properties

Compound Name6-(3-methoxypropyl)-4,7,8-trimethyl-2-phenacyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
PubChem CID78413533
Molecular FormulaC22H27N5O4
Molecular Weight425.49 g/mol
Exact Mass425.21
IUPAC Name6-(3-methoxypropyl)-4,7,8-trimethyl-2-phenacyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
SMILESCOCCCN1C2=NC3C(C(=O)N(CC(=O)c4ccccc4)C(=O)N3C)N2C(C)=C1C
InChIInChI=1S/C22H27N5O4/c1-14-15(2)27-18-19(23-21(27)25(14)11-8-12-31-4)24(3)22(30)26(20(18)29)13-17(28)16-9-6-5-7-10-16/h5-7,9-10,18-19H,8,11-13H2,1-4H3
InChIKeyHICVZEGSEBAPOD-UHFFFAOYSA-N
XLogP1.73
TPSA85.76 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

6-(2-methoxyethyl)-4,7,8-trimethyl-2-phenacyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73281377
2-[2-(4-chlorophenyl)-2-oxoethyl]-4,7,8-trimethyl-6-propyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 78415283
2-[2-(4-fluorophenyl)-2-oxoethyl]-4,7,8-trimethyl-6-(1-phenylethyl)-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73284266
6-[2-(2-hydroxyethoxy)ethyl]-4,7,8-trimethyl-2-(2-phenylethyl)-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73280128
2-(2-methoxyethyl)-4,7,8-trimethyl-6-(2-methylphenyl)-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 78368229
6-(2-hydroxyethyl)-4,7,8-trimethyl-2-[(E)-3-phenylprop-2-enyl]-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 167997006
6-benzyl-4,7,8-trimethyl-2-propyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73327320
2-(3-hydroxypropyl)-6-(2-methoxyphenyl)-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 78369361
benzyl 2-(6-cyclohexyl-4,7,8-trimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-2-yl)acetate
CID 73283172
4,7,8-trimethyl-6-(2-methylpropyl)-2-(2-phenylethyl)-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73283809
2-(3,3-dimethyl-2-oxobutyl)-6-(2-fluorophenyl)-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 78413702
6-(3,3-diphenylpropyl)-2,4,7,8-tetramethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 78371606

Frequently Asked Questions

What is the IUPAC name of 6-(3-methoxypropyl)-4,7,8-trimethyl-2-phenacyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione?
The IUPAC name of 6-(3-methoxypropyl)-4,7,8-trimethyl-2-phenacyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione (CID 78413533) is 6-(3-methoxypropyl)-4,7,8-trimethyl-2-phenacyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione.
What is the SMILES notation for 6-(3-methoxypropyl)-4,7,8-trimethyl-2-phenacyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione?
The canonical SMILES for 6-(3-methoxypropyl)-4,7,8-trimethyl-2-phenacyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione is COCCCN1C2=NC3C(C(=O)N(CC(=O)c4ccccc4)C(=O)N3C)N2C(C)=C1C.
What is the InChIKey of 6-(3-methoxypropyl)-4,7,8-trimethyl-2-phenacyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione?
The InChIKey is HICVZEGSEBAPOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O4/c1-14-15(2)27-18-19(23-21(27)25(14)11-8-12-31-4)24(3)22(30)26(20(18)29)13-17(28)16-9-6-5-7-10-16/h5-7,9-10,18-19H,8,11-13H2,1-4H3.
What are the key properties of 6-(3-methoxypropyl)-4,7,8-trimethyl-2-phenacyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione?
6-(3-methoxypropyl)-4,7,8-trimethyl-2-phenacyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione has a molecular weight of 425.49 g/mol, XLogP of 1.73, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-methoxypropyl)-4,7,8-trimethyl-2-phenacyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 78413533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).