7-[(3R,4R)-3-hydroxy-3-methyl-1-(2-methyl-3H-benzimidazole-5-carbonyl)piperidin-4-yl]-1,3-dimethylpurine-2,6-dione

C22H25N7O4 — CID 110163472

IUPAC7-[(3R,4R)-3-hydroxy-3-methyl-1-(2-methyl-3H-benzimidazole-5-carbonyl)piperidin-4-yl]-1,3-dimethylpurine-2,6-dione
SMILESCc1nc2ccc(C(=O)N3CC[C@@H](n4cnc5c4c(=O)n(C)c(=O)n5C)[C@](C)(O)C3)cc2[nH]1
InChIInChI=1S/C22H25N7O4/c1-12-24-14-6-5-13(9-15(14)25-12)19(30)28-8-7-16(22(2,33)10-28)29-11-23-18-17(29)20(31)27(4)21(32)26(18)3/h5-6,9,11,16,33H,7-8,10H2,1-4H3,(H,24,25)/t16-,22-/m1/s1
InChIKeyHHJHGXNAWIZXAB-OPAMFIHVSA-N
MW451.49 g/mol
LogP0.46
Rot. Bonds2

About 7-[(3R,4R)-3-hydroxy-3-methyl-1-(2-methyl-3H-benzimidazole-5-carbonyl)piperidin-4-yl]-1,3-dimethylpurine-2,6-dione

7-[(3R,4R)-3-hydroxy-3-methyl-1-(2-methyl-3H-benzimidazole-5-carbonyl)piperidin-4-yl]-1,3-dimethylpurine-2,6-dione (PubChem CID 110163472) has the molecular formula C22H25N7O4 and a molecular weight of 451.49 g/mol. Its IUPAC name is 7-[(3R,4R)-3-hydroxy-3-methyl-1-(2-methyl-3H-benzimidazole-5-carbonyl)piperidin-4-yl]-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name7-[(3R,4R)-3-hydroxy-3-methyl-1-(2-methyl-3H-benzimidazole-5-carbonyl)piperidin-4-yl]-1,3-dimethylpurine-2,6-dione
PubChem CID110163472
Molecular FormulaC22H25N7O4
Molecular Weight451.49 g/mol
Exact Mass451.20
IUPAC Name7-[(3R,4R)-3-hydroxy-3-methyl-1-(2-methyl-3H-benzimidazole-5-carbonyl)piperidin-4-yl]-1,3-dimethylpurine-2,6-dione
SMILESCc1nc2ccc(C(=O)N3CC[C@@H](n4cnc5c4c(=O)n(C)c(=O)n5C)[C@](C)(O)C3)cc2[nH]1
InChIInChI=1S/C22H25N7O4/c1-12-24-14-6-5-13(9-15(14)25-12)19(30)28-8-7-16(22(2,33)10-28)29-11-23-18-17(29)20(31)27(4)21(32)26(18)3/h5-6,9,11,16,33H,7-8,10H2,1-4H3,(H,24,25)/t16-,22-/m1/s1
InChIKeyHHJHGXNAWIZXAB-OPAMFIHVSA-N
XLogP0.46
TPSA131.04 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.49
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

7-[(3R,4R)-1-[3-(5,6-dimethyl-1H-benzimidazol-2-yl)propanoyl]-3-hydroxy-3-methylpiperidin-4-yl]-1,3-dimethylpurine-2,6-dione
CID 110160540
7-[(3R,4R,6S)-1-(3H-benzimidazole-5-carbonyl)-4,6-dihydroxy-4-methylazepan-3-yl]-1,3-dimethylpurine-2,6-dione
CID 110162969
2-[(3R,4R)-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-3-hydroxy-3-methylpiperidin-1-yl]acetamide
CID 110146271
7-[(3R,4R,6R)-1-[3-(6-chloro-1H-benzimidazol-2-yl)propanoyl]-3,6-dihydroxy-3-methylazepan-4-yl]-1,3-dimethylpurine-2,6-dione
CID 110160554
ethane;(2-methyl-3H-benzimidazol-5-yl)-(4-methylpiperazin-1-yl)methanone
CID 144710536
1-(2-methyl-3H-benzimidazole-5-carbonyl)pyrrolidine-3-carboxylic acid
CID 110089596
(3R)-1-(2-methyl-3H-benzimidazole-5-carbonyl)pyrrolidine-3-carboxylic acid
CID 125025602
7-[(3S,4S,6R)-4,6-dihydroxy-4-methyl-1-[2-[(6-methyl-1H-benzimidazol-2-yl)methoxy]acetyl]azepan-3-yl]-1,3-dimethylpurine-2,6-dione
CID 110162936
7-[(3R,4R)-9-[3-(aminomethyl)benzoyl]-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-3-yl]-1,3-dimethylpurine-2,6-dione;hydrochloride
CID 171699963
[(3R,4R)-3-(6-aminopurin-9-yl)-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(2-methyl-3H-benzimidazol-5-yl)methanone
CID 110162967
(2-methyl-3H-benzimidazol-5-yl)-[4-(3-methylbenzoyl)piperazin-1-yl]methanone
CID 110802203
[3-hydroxy-3-(2-methoxyphenyl)piperidin-1-yl]-(2-methyl-3H-benzimidazol-5-yl)methanone
CID 46964804

Frequently Asked Questions

What is the IUPAC name of 7-[(3R,4R)-3-hydroxy-3-methyl-1-(2-methyl-3H-benzimidazole-5-carbonyl)piperidin-4-yl]-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 7-[(3R,4R)-3-hydroxy-3-methyl-1-(2-methyl-3H-benzimidazole-5-carbonyl)piperidin-4-yl]-1,3-dimethylpurine-2,6-dione (CID 110163472) is 7-[(3R,4R)-3-hydroxy-3-methyl-1-(2-methyl-3H-benzimidazole-5-carbonyl)piperidin-4-yl]-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 7-[(3R,4R)-3-hydroxy-3-methyl-1-(2-methyl-3H-benzimidazole-5-carbonyl)piperidin-4-yl]-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 7-[(3R,4R)-3-hydroxy-3-methyl-1-(2-methyl-3H-benzimidazole-5-carbonyl)piperidin-4-yl]-1,3-dimethylpurine-2,6-dione is Cc1nc2ccc(C(=O)N3CC[C@@H](n4cnc5c4c(=O)n(C)c(=O)n5C)[C@](C)(O)C3)cc2[nH]1.
What is the InChIKey of 7-[(3R,4R)-3-hydroxy-3-methyl-1-(2-methyl-3H-benzimidazole-5-carbonyl)piperidin-4-yl]-1,3-dimethylpurine-2,6-dione?
The InChIKey is HHJHGXNAWIZXAB-OPAMFIHVSA-N. The full InChI is InChI=1S/C22H25N7O4/c1-12-24-14-6-5-13(9-15(14)25-12)19(30)28-8-7-16(22(2,33)10-28)29-11-23-18-17(29)20(31)27(4)21(32)26(18)3/h5-6,9,11,16,33H,7-8,10H2,1-4H3,(H,24,25)/t16-,22-/m1/s1.
What are the key properties of 7-[(3R,4R)-3-hydroxy-3-methyl-1-(2-methyl-3H-benzimidazole-5-carbonyl)piperidin-4-yl]-1,3-dimethylpurine-2,6-dione?
7-[(3R,4R)-3-hydroxy-3-methyl-1-(2-methyl-3H-benzimidazole-5-carbonyl)piperidin-4-yl]-1,3-dimethylpurine-2,6-dione has a molecular weight of 451.49 g/mol, XLogP of 0.46, 2 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3R,4R)-3-hydroxy-3-methyl-1-(2-methyl-3H-benzimidazole-5-carbonyl)piperidin-4-yl]-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 110163472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).