6-acetyl-2-[(5R)-5-(dimethylamino)hexyl]-4-methyl-4a,7,8,9a-tetrahydropurino[7,8-a]imidazole-1,3-dione

C18H30N6O3 — CID 10156524

IUPAC6-acetyl-2-[(5R)-5-(dimethylamino)hexyl]-4-methyl-4a,7,8,9a-tetrahydropurino[7,8-a]imidazole-1,3-dione
SMILESCC(=O)N1CCN2C1=NC1C2C(=O)N(CCCC[C@@H](C)N(C)C)C(=O)N1C
InChIInChI=1S/C18H30N6O3/c1-12(20(3)4)8-6-7-9-24-16(26)14-15(21(5)18(24)27)19-17-22(13(2)25)10-11-23(14)17/h12,14-15H,6-11H2,1-5H3/t12-,14?,15?/m1/s1
InChIKeyDJXHIVLEVHUDSO-LRVUVFPRSA-N
MW378.48 g/mol
LogP0.23
Rot. Bonds6

About 6-acetyl-2-[(5R)-5-(dimethylamino)hexyl]-4-methyl-4a,7,8,9a-tetrahydropurino[7,8-a]imidazole-1,3-dione

6-acetyl-2-[(5R)-5-(dimethylamino)hexyl]-4-methyl-4a,7,8,9a-tetrahydropurino[7,8-a]imidazole-1,3-dione (PubChem CID 10156524) has the molecular formula C18H30N6O3 and a molecular weight of 378.48 g/mol. Its IUPAC name is 6-acetyl-2-[(5R)-5-(dimethylamino)hexyl]-4-methyl-4a,7,8,9a-tetrahydropurino[7,8-a]imidazole-1,3-dione.

Molecular Properties

Compound Name6-acetyl-2-[(5R)-5-(dimethylamino)hexyl]-4-methyl-4a,7,8,9a-tetrahydropurino[7,8-a]imidazole-1,3-dione
PubChem CID10156524
Molecular FormulaC18H30N6O3
Molecular Weight378.48 g/mol
Exact Mass378.24
IUPAC Name6-acetyl-2-[(5R)-5-(dimethylamino)hexyl]-4-methyl-4a,7,8,9a-tetrahydropurino[7,8-a]imidazole-1,3-dione
SMILESCC(=O)N1CCN2C1=NC1C2C(=O)N(CCCC[C@@H](C)N(C)C)C(=O)N1C
InChIInChI=1S/C18H30N6O3/c1-12(20(3)4)8-6-7-9-24-16(26)14-15(21(5)18(24)27)19-17-22(13(2)25)10-11-23(14)17/h12,14-15H,6-11H2,1-5H3/t12-,14?,15?/m1/s1
InChIKeyDJXHIVLEVHUDSO-LRVUVFPRSA-N
XLogP0.23
TPSA79.77 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 50.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(5-Fluorohexyl)-3,7-dimethyl-4,5-dihydropurine-2,6-dione
CID 118505248
1-(5-Aminohexyl)-3,7-dimethyl-4,5-dihydropurine-2,6-dione
CID 138963613
8-Heptyl-1,3,7-trimethyl-3,4,5,7-tetrahydro-1H-purine-2,6-dione
CID 172407524
3,7-Dimethyl-1-(5-oxo-hexyl)-3,7-dihydro-purine-2,6-dione
CID 16219830
7-Butyl-1,3-dimethyl-4,5-dihydropurine-2,6-dione
CID 71121075
8-Deuterio-1-(4,4-dideuterio-5-oxohexyl)-3,7-dimethyl-4,5-dihydropurine-2,6-dione
CID 126502264
1,3-Dimethyl-7-propyl-4,5-dihydropurine-2,6-dione
CID 141881480
Ethane;7-ethyl-1,3-dimethyl-4,5-dihydropurine-2,6-dione
CID 145541339
1,3,7-Tri(propan-2-yl)-4,5-dihydropurine-2,6-dione
CID 149503212
1-Hexyl-3,7-dimethyl-1,3,4,5,7-pentahydropurine-2,6-dione
CID 3540737
2-[(5R)-5-(dimethylamino)hexyl]-4-methyl-5,7,8,9a-tetrahydro-4aH-purino[7,8-a]imidazole-1,3-dione
CID 9880902
2-[(5S)-5-(dimethylamino)hexyl]-4-methyl-5,7,8,9a-tetrahydro-4aH-purino[7,8-a]imidazole-1,3-dione
CID 9902337

Frequently Asked Questions

What is the IUPAC name of 6-acetyl-2-[(5R)-5-(dimethylamino)hexyl]-4-methyl-4a,7,8,9a-tetrahydropurino[7,8-a]imidazole-1,3-dione?
The IUPAC name of 6-acetyl-2-[(5R)-5-(dimethylamino)hexyl]-4-methyl-4a,7,8,9a-tetrahydropurino[7,8-a]imidazole-1,3-dione (CID 10156524) is 6-acetyl-2-[(5R)-5-(dimethylamino)hexyl]-4-methyl-4a,7,8,9a-tetrahydropurino[7,8-a]imidazole-1,3-dione.
What is the SMILES notation for 6-acetyl-2-[(5R)-5-(dimethylamino)hexyl]-4-methyl-4a,7,8,9a-tetrahydropurino[7,8-a]imidazole-1,3-dione?
The canonical SMILES for 6-acetyl-2-[(5R)-5-(dimethylamino)hexyl]-4-methyl-4a,7,8,9a-tetrahydropurino[7,8-a]imidazole-1,3-dione is CC(=O)N1CCN2C1=NC1C2C(=O)N(CCCC[C@@H](C)N(C)C)C(=O)N1C.
What is the InChIKey of 6-acetyl-2-[(5R)-5-(dimethylamino)hexyl]-4-methyl-4a,7,8,9a-tetrahydropurino[7,8-a]imidazole-1,3-dione?
The InChIKey is DJXHIVLEVHUDSO-LRVUVFPRSA-N. The full InChI is InChI=1S/C18H30N6O3/c1-12(20(3)4)8-6-7-9-24-16(26)14-15(21(5)18(24)27)19-17-22(13(2)25)10-11-23(14)17/h12,14-15H,6-11H2,1-5H3/t12-,14?,15?/m1/s1.
What are the key properties of 6-acetyl-2-[(5R)-5-(dimethylamino)hexyl]-4-methyl-4a,7,8,9a-tetrahydropurino[7,8-a]imidazole-1,3-dione?
6-acetyl-2-[(5R)-5-(dimethylamino)hexyl]-4-methyl-4a,7,8,9a-tetrahydropurino[7,8-a]imidazole-1,3-dione has a molecular weight of 378.48 g/mol, XLogP of 0.23, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-acetyl-2-[(5R)-5-(dimethylamino)hexyl]-4-methyl-4a,7,8,9a-tetrahydropurino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 10156524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).