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

C18H28N6O2 — CID 74757239

IUPAC4,7-dimethyl-6-[3-(4-methylpiperidin-1-yl)propyl]-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
SMILESCC1=CN2C(=NC3C2C(=O)NC(=O)N3C)N1CCCN1CCC(C)CC1
InChIInChI=1S/C18H28N6O2/c1-12-5-9-22(10-6-12)7-4-8-23-13(2)11-24-14-15(19-17(23)24)21(3)18(26)20-16(14)25/h11-12,14-15H,4-10H2,1-3H3,(H,20,25,26)
InChIKeyXHFCUOFUWJENDY-UHFFFAOYSA-N
MW360.46 g/mol
LogP0.83
Rot. Bonds4

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

4,7-dimethyl-6-[3-(4-methylpiperidin-1-yl)propyl]-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione (PubChem CID 74757239) has the molecular formula C18H28N6O2 and a molecular weight of 360.46 g/mol. Its IUPAC name is 4,7-dimethyl-6-[3-(4-methylpiperidin-1-yl)propyl]-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione.

Molecular Properties

Compound Name4,7-dimethyl-6-[3-(4-methylpiperidin-1-yl)propyl]-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
PubChem CID74757239
Molecular FormulaC18H28N6O2
Molecular Weight360.46 g/mol
Exact Mass360.23
IUPAC Name4,7-dimethyl-6-[3-(4-methylpiperidin-1-yl)propyl]-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
SMILESCC1=CN2C(=NC3C2C(=O)NC(=O)N3C)N1CCCN1CCC(C)CC1
InChIInChI=1S/C18H28N6O2/c1-12-5-9-22(10-6-12)7-4-8-23-13(2)11-24-14-15(19-17(23)24)21(3)18(26)20-16(14)25/h11-12,14-15H,4-10H2,1-3H3,(H,20,25,26)
InChIKeyXHFCUOFUWJENDY-UHFFFAOYSA-N
XLogP0.83
TPSA71.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.46
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4,7-dimethyl-6-[3-(4-methylpiperidin-1-yl)propyl]-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione?
The IUPAC name of 4,7-dimethyl-6-[3-(4-methylpiperidin-1-yl)propyl]-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione (CID 74757239) is 4,7-dimethyl-6-[3-(4-methylpiperidin-1-yl)propyl]-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione.
What is the SMILES notation for 4,7-dimethyl-6-[3-(4-methylpiperidin-1-yl)propyl]-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione?
The canonical SMILES for 4,7-dimethyl-6-[3-(4-methylpiperidin-1-yl)propyl]-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione is CC1=CN2C(=NC3C2C(=O)NC(=O)N3C)N1CCCN1CCC(C)CC1.
What is the InChIKey of 4,7-dimethyl-6-[3-(4-methylpiperidin-1-yl)propyl]-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione?
The InChIKey is XHFCUOFUWJENDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N6O2/c1-12-5-9-22(10-6-12)7-4-8-23-13(2)11-24-14-15(19-17(23)24)21(3)18(26)20-16(14)25/h11-12,14-15H,4-10H2,1-3H3,(H,20,25,26).
What are the key properties of 4,7-dimethyl-6-[3-(4-methylpiperidin-1-yl)propyl]-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione?
4,7-dimethyl-6-[3-(4-methylpiperidin-1-yl)propyl]-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione has a molecular weight of 360.46 g/mol, XLogP of 0.83, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-dimethyl-6-[3-(4-methylpiperidin-1-yl)propyl]-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 74757239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).