6-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]ethyl]-2,4,7,8-tetramethylpurino[7,8-a]imidazole-1,3-dione

C20H30N6O2 — CID 40790174

IUPAC6-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]ethyl]-2,4,7,8-tetramethylpurino[7,8-a]imidazole-1,3-dione
SMILESCc1c(C)n2c3c(=O)n(C)c(=O)n(C)c3nc2n1CCN1C[C@H](C)C[C@H](C)C1
InChIInChI=1S/C20H30N6O2/c1-12-9-13(2)11-24(10-12)7-8-25-14(3)15(4)26-16-17(21-19(25)26)22(5)20(28)23(6)18(16)27/h12-13H,7-11H2,1-6H3/t12-,13+
InChIKeyPTHJZBRTYRAKEI-BETUJISGSA-N
MW386.50 g/mol
LogP1.28
Rot. Bonds3

About 6-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]ethyl]-2,4,7,8-tetramethylpurino[7,8-a]imidazole-1,3-dione

6-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]ethyl]-2,4,7,8-tetramethylpurino[7,8-a]imidazole-1,3-dione (PubChem CID 40790174) has the molecular formula C20H30N6O2 and a molecular weight of 386.50 g/mol. Its IUPAC name is 6-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]ethyl]-2,4,7,8-tetramethylpurino[7,8-a]imidazole-1,3-dione.

Molecular Properties

Compound Name6-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]ethyl]-2,4,7,8-tetramethylpurino[7,8-a]imidazole-1,3-dione
PubChem CID40790174
Molecular FormulaC20H30N6O2
Molecular Weight386.50 g/mol
Exact Mass386.24
IUPAC Name6-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]ethyl]-2,4,7,8-tetramethylpurino[7,8-a]imidazole-1,3-dione
SMILESCc1c(C)n2c3c(=O)n(C)c(=O)n(C)c3nc2n1CCN1C[C@H](C)C[C@H](C)C1
InChIInChI=1S/C20H30N6O2/c1-12-9-13(2)11-24(10-12)7-8-25-14(3)15(4)26-16-17(21-19(25)26)22(5)20(28)23(6)18(16)27/h12-13H,7-11H2,1-6H3/t12-,13+
InChIKeyPTHJZBRTYRAKEI-BETUJISGSA-N
XLogP1.28
TPSA69.47 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.50
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

6-[2-(azepan-1-yl)ethyl]-2,4,7,8-tetramethylpurino[7,8-a]imidazole-1,3-dione
CID 16812231
6-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-2,4,7-trimethylpurino[7,8-a]imidazole-1,3-dione
CID 16805102
6-(2-hydroxyethyl)-2,4,7,8-tetramethylpurino[7,8-a]imidazole-1,3-dione
CID 4912465
4,7,8-trimethyl-2,6-bis(3-methylbutyl)purino[7,8-a]imidazole-1,3-dione
CID 7214203
6-[(E)-but-2-enyl]-2,4,7,8-tetramethylpurino[7,8-a]imidazole-1,3-dione
CID 7585818
6-[2-(2-hydroxyethoxy)ethyl]-2,4,7,8-tetramethylpurino[7,8-a]imidazole-1,3-dione
CID 3162673
8-[(3,5-dimethylpiperidin-1-yl)methyl]-1,3-dimethyl-7-(2-morpholin-4-ylethyl)purine-2,6-dione
CID 666540
ethyl 2-(2,4,7,8-tetramethyl-1,3-dioxopurino[7,8-a]imidazol-6-yl)acetate
CID 6485010
6-ethyl-4,7,8-trimethyl-2-(2-morpholin-4-ylethyl)purino[7,8-a]imidazole-1,3-dione
CID 3163158
4,7,8-trimethyl-2,6-bis(prop-2-enyl)purino[7,8-a]imidazole-1,3-dione
CID 3163114
8-[[(3S,5R)-3,5-dimethylpiperidin-1-yl]methyl]-1,3-dimethyl-7-(3-methylbutyl)purine-2,6-dione
CID 25339969
6-butyl-4,7,8-trimethyl-2-propylpurino[7,8-a]imidazole-1,3-dione
CID 7520700

Frequently Asked Questions

What is the IUPAC name of 6-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]ethyl]-2,4,7,8-tetramethylpurino[7,8-a]imidazole-1,3-dione?
The IUPAC name of 6-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]ethyl]-2,4,7,8-tetramethylpurino[7,8-a]imidazole-1,3-dione (CID 40790174) is 6-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]ethyl]-2,4,7,8-tetramethylpurino[7,8-a]imidazole-1,3-dione.
What is the SMILES notation for 6-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]ethyl]-2,4,7,8-tetramethylpurino[7,8-a]imidazole-1,3-dione?
The canonical SMILES for 6-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]ethyl]-2,4,7,8-tetramethylpurino[7,8-a]imidazole-1,3-dione is Cc1c(C)n2c3c(=O)n(C)c(=O)n(C)c3nc2n1CCN1C[C@H](C)C[C@H](C)C1.
What is the InChIKey of 6-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]ethyl]-2,4,7,8-tetramethylpurino[7,8-a]imidazole-1,3-dione?
The InChIKey is PTHJZBRTYRAKEI-BETUJISGSA-N. The full InChI is InChI=1S/C20H30N6O2/c1-12-9-13(2)11-24(10-12)7-8-25-14(3)15(4)26-16-17(21-19(25)26)22(5)20(28)23(6)18(16)27/h12-13H,7-11H2,1-6H3/t12-,13+.
What are the key properties of 6-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]ethyl]-2,4,7,8-tetramethylpurino[7,8-a]imidazole-1,3-dione?
6-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]ethyl]-2,4,7,8-tetramethylpurino[7,8-a]imidazole-1,3-dione has a molecular weight of 386.50 g/mol, XLogP of 1.28, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]ethyl]-2,4,7,8-tetramethylpurino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 40790174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).