7-[2-[4-(1H-imidazole-5-carbonyl)piperidin-1-yl]ethyl]-1,3-dimethylpurine-2,6-dione

C18H23N7O3 — CID 58493477

IUPAC7-[2-[4-(1H-imidazole-5-carbonyl)piperidin-1-yl]ethyl]-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(ncn2CCN2CCC(C(=O)c3cnc[nH]3)CC2)n(C)c1=O
InChIInChI=1S/C18H23N7O3/c1-22-16-14(17(27)23(2)18(22)28)25(11-21-16)8-7-24-5-3-12(4-6-24)15(26)13-9-19-10-20-13/h9-12H,3-8H2,1-2H3,(H,19,20)
InChIKeyLVLBJVXFRNQDBA-UHFFFAOYSA-N
MW385.43 g/mol
LogP-0.25
Rot. Bonds5

About 7-[2-[4-(1H-imidazole-5-carbonyl)piperidin-1-yl]ethyl]-1,3-dimethylpurine-2,6-dione

7-[2-[4-(1H-imidazole-5-carbonyl)piperidin-1-yl]ethyl]-1,3-dimethylpurine-2,6-dione (PubChem CID 58493477) has the molecular formula C18H23N7O3 and a molecular weight of 385.43 g/mol. Its IUPAC name is 7-[2-[4-(1H-imidazole-5-carbonyl)piperidin-1-yl]ethyl]-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name7-[2-[4-(1H-imidazole-5-carbonyl)piperidin-1-yl]ethyl]-1,3-dimethylpurine-2,6-dione
PubChem CID58493477
Molecular FormulaC18H23N7O3
Molecular Weight385.43 g/mol
Exact Mass385.19
IUPAC Name7-[2-[4-(1H-imidazole-5-carbonyl)piperidin-1-yl]ethyl]-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(ncn2CCN2CCC(C(=O)c3cnc[nH]3)CC2)n(C)c1=O
InChIInChI=1S/C18H23N7O3/c1-22-16-14(17(27)23(2)18(22)28)25(11-21-16)8-7-24-5-3-12(4-6-24)15(26)13-9-19-10-20-13/h9-12H,3-8H2,1-2H3,(H,19,20)
InChIKeyLVLBJVXFRNQDBA-UHFFFAOYSA-N
XLogP-0.25
TPSA110.81 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.43
LogP ≤ 5-0.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 7-[2-[4-(1H-imidazole-5-carbonyl)piperidin-1-yl]ethyl]-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 7-[2-[4-(1H-imidazole-5-carbonyl)piperidin-1-yl]ethyl]-1,3-dimethylpurine-2,6-dione (CID 58493477) is 7-[2-[4-(1H-imidazole-5-carbonyl)piperidin-1-yl]ethyl]-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 7-[2-[4-(1H-imidazole-5-carbonyl)piperidin-1-yl]ethyl]-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 7-[2-[4-(1H-imidazole-5-carbonyl)piperidin-1-yl]ethyl]-1,3-dimethylpurine-2,6-dione is Cn1c(=O)c2c(ncn2CCN2CCC(C(=O)c3cnc[nH]3)CC2)n(C)c1=O.
What is the InChIKey of 7-[2-[4-(1H-imidazole-5-carbonyl)piperidin-1-yl]ethyl]-1,3-dimethylpurine-2,6-dione?
The InChIKey is LVLBJVXFRNQDBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N7O3/c1-22-16-14(17(27)23(2)18(22)28)25(11-21-16)8-7-24-5-3-12(4-6-24)15(26)13-9-19-10-20-13/h9-12H,3-8H2,1-2H3,(H,19,20).
What are the key properties of 7-[2-[4-(1H-imidazole-5-carbonyl)piperidin-1-yl]ethyl]-1,3-dimethylpurine-2,6-dione?
7-[2-[4-(1H-imidazole-5-carbonyl)piperidin-1-yl]ethyl]-1,3-dimethylpurine-2,6-dione has a molecular weight of 385.43 g/mol, XLogP of -0.25, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[4-(1H-imidazole-5-carbonyl)piperidin-1-yl]ethyl]-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 58493477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).