6-[3-(azepan-1-yl)propyl]-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione

C18H28N6O2 — CID 73259112

About 6-[3-(azepan-1-yl)propyl]-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione

6-[3-(azepan-1-yl)propyl]-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione (PubChem CID 73259112) has the molecular formula C18H28N6O2 and a molecular weight of 360.46 g/mol. Its IUPAC name is 6-[3-(azepan-1-yl)propyl]-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione.

Molecular Properties

• Compound Name: 6-[3-(azepan-1-yl)propyl]-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
• PubChem CID: 73259112
• Molecular Formula: C18H28N6O2
• Molecular Weight: 360.46 g/mol
• Exact Mass: 360.23
• IUPAC Name: 6-[3-(azepan-1-yl)propyl]-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
• SMILES: CC1=CN2C(=NC3C2C(=O)NC(=O)N3C)N1CCCN1CCCCCC1
• InChI: InChI=1S/C18H28N6O2/c1-13-12-24-14-15(21(2)18(26)20-16(14)25)19-17(24)23(13)11-7-10-22-8-5-3-4-6-9-22/h12,14-15H,3-11H2,1-2H3,(H,20,25,26)
• InChIKey: YXOMYRNOOOOUJP-UHFFFAOYSA-N
• XLogP: 0.98
• TPSA: 71.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	360.46
LogP ≤ 5	0.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-[3-(azepan-1-yl)propyl]-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione?

The IUPAC name of 6-[3-(azepan-1-yl)propyl]-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione (CID 73259112) is 6-[3-(azepan-1-yl)propyl]-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione.

What is the SMILES notation for 6-[3-(azepan-1-yl)propyl]-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione?

The canonical SMILES for 6-[3-(azepan-1-yl)propyl]-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione is CC1=CN2C(=NC3C2C(=O)NC(=O)N3C)N1CCCN1CCCCCC1.

What is the InChIKey of 6-[3-(azepan-1-yl)propyl]-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione?

The InChIKey is YXOMYRNOOOOUJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N6O2/c1-13-12-24-14-15(21(2)18(26)20-16(14)25)19-17(24)23(13)11-7-10-22-8-5-3-4-6-9-22/h12,14-15H,3-11H2,1-2H3,(H,20,25,26).

What are the key properties of 6-[3-(azepan-1-yl)propyl]-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione?

6-[3-(azepan-1-yl)propyl]-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione has a molecular weight of 360.46 g/mol, XLogP of 0.98, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-(azepan-1-yl)propyl]-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 73259112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).