7-[(3S,4S)-4-hydroxy-4-methyl-1-[2-(2,5,6-trimethylbenzimidazol-1-yl)acetyl]piperidin-3-yl]-1,3-dimethylpurine-2,6-dione

C25H31N7O4 — CID 110163482

IUPAC7-[(3S,4S)-4-hydroxy-4-methyl-1-[2-(2,5,6-trimethylbenzimidazol-1-yl)acetyl]piperidin-3-yl]-1,3-dimethylpurine-2,6-dione
SMILESCc1cc2nc(C)n(CC(=O)N3CC[C@](C)(O)[C@@H](n4cnc5c4c(=O)n(C)c(=O)n5C)C3)c2cc1C
InChIInChI=1S/C25H31N7O4/c1-14-9-17-18(10-15(14)2)31(16(3)27-17)12-20(33)30-8-7-25(4,36)19(11-30)32-13-26-22-21(32)23(34)29(6)24(35)28(22)5/h9-10,13,19,36H,7-8,11-12H2,1-6H3/t19-,25-/m0/s1
InChIKeyILICKIGZMIYDJV-DFBJGRDBSA-N
MW493.57 g/mol
LogP0.93
Rot. Bonds3

About 7-[(3S,4S)-4-hydroxy-4-methyl-1-[2-(2,5,6-trimethylbenzimidazol-1-yl)acetyl]piperidin-3-yl]-1,3-dimethylpurine-2,6-dione

7-[(3S,4S)-4-hydroxy-4-methyl-1-[2-(2,5,6-trimethylbenzimidazol-1-yl)acetyl]piperidin-3-yl]-1,3-dimethylpurine-2,6-dione (PubChem CID 110163482) has the molecular formula C25H31N7O4 and a molecular weight of 493.57 g/mol. Its IUPAC name is 7-[(3S,4S)-4-hydroxy-4-methyl-1-[2-(2,5,6-trimethylbenzimidazol-1-yl)acetyl]piperidin-3-yl]-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name7-[(3S,4S)-4-hydroxy-4-methyl-1-[2-(2,5,6-trimethylbenzimidazol-1-yl)acetyl]piperidin-3-yl]-1,3-dimethylpurine-2,6-dione
PubChem CID110163482
Molecular FormulaC25H31N7O4
Molecular Weight493.57 g/mol
Exact Mass493.24
IUPAC Name7-[(3S,4S)-4-hydroxy-4-methyl-1-[2-(2,5,6-trimethylbenzimidazol-1-yl)acetyl]piperidin-3-yl]-1,3-dimethylpurine-2,6-dione
SMILESCc1cc2nc(C)n(CC(=O)N3CC[C@](C)(O)[C@@H](n4cnc5c4c(=O)n(C)c(=O)n5C)C3)c2cc1C
InChIInChI=1S/C25H31N7O4/c1-14-9-17-18(10-15(14)2)31(16(3)27-17)12-20(33)30-8-7-25(4,36)19(11-30)32-13-26-22-21(32)23(34)29(6)24(35)28(22)5/h9-10,13,19,36H,7-8,11-12H2,1-6H3/t19-,25-/m0/s1
InChIKeyILICKIGZMIYDJV-DFBJGRDBSA-N
XLogP0.93
TPSA120.18 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.57
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

7-[(3S,4S)-1-[4-(1-ethylbenzimidazol-2-yl)butanoyl]-4-hydroxy-4-methylpiperidin-3-yl]-1,3-dimethylpurine-2,6-dione
CID 110163486
7-[(3S,4S,6R)-4,6-dihydroxy-4-methyl-1-[3-(2-methylbenzimidazol-1-yl)propanoyl]azepan-3-yl]-1,3-dimethylpurine-2,6-dione
CID 155989804
7-[(3R,4R)-3-hydroxy-3-methyl-1-[3-(2-methylbenzimidazol-1-yl)propanoyl]piperidin-4-yl]-1,3-dimethylpurine-2,6-dione
CID 110163470
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)-4,6-dihydroxy-4-methyl-1-[4-(2-propan-2-ylbenzimidazol-1-yl)butanoyl]azepan-3-yl]-1,3-dimethylpurine-2,6-dione
CID 110162975
7-[(3R,4R,6S)-1-(4-aminobutanoyl)-4,6-dihydroxy-4-methylazepan-3-yl]-1,3-dimethylpurine-2,6-dione;hydrochloride
CID 171687681
2-[(3R,4R)-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-3-hydroxy-3-methylpiperidin-1-yl]acetamide
CID 110146271
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-[(3S,4S,6R)-1-[4-(1,3-dihydroisoindol-2-yl)butanoyl]-4,6-dihydroxy-4-methylazepan-3-yl]-1,3-dimethylpurine-2,6-dione
CID 155989805
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
1-[(3R,4R)-4-hydroxy-4-methyl-1-[4-(2-methylbenzimidazol-1-yl)butanoyl]piperidin-3-yl]-5-methylpyrimidine-2,4-dione
CID 110163601
7-[(3S,4S,6R)-1-[4-(aminomethyl)benzoyl]-4,6-dihydroxy-4-methylazepan-3-yl]-1,3-dimethylpurine-2,6-dione;hydrochloride
CID 171687690

Frequently Asked Questions

What is the IUPAC name of 7-[(3S,4S)-4-hydroxy-4-methyl-1-[2-(2,5,6-trimethylbenzimidazol-1-yl)acetyl]piperidin-3-yl]-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 7-[(3S,4S)-4-hydroxy-4-methyl-1-[2-(2,5,6-trimethylbenzimidazol-1-yl)acetyl]piperidin-3-yl]-1,3-dimethylpurine-2,6-dione (CID 110163482) is 7-[(3S,4S)-4-hydroxy-4-methyl-1-[2-(2,5,6-trimethylbenzimidazol-1-yl)acetyl]piperidin-3-yl]-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 7-[(3S,4S)-4-hydroxy-4-methyl-1-[2-(2,5,6-trimethylbenzimidazol-1-yl)acetyl]piperidin-3-yl]-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 7-[(3S,4S)-4-hydroxy-4-methyl-1-[2-(2,5,6-trimethylbenzimidazol-1-yl)acetyl]piperidin-3-yl]-1,3-dimethylpurine-2,6-dione is Cc1cc2nc(C)n(CC(=O)N3CC[C@](C)(O)[C@@H](n4cnc5c4c(=O)n(C)c(=O)n5C)C3)c2cc1C.
What is the InChIKey of 7-[(3S,4S)-4-hydroxy-4-methyl-1-[2-(2,5,6-trimethylbenzimidazol-1-yl)acetyl]piperidin-3-yl]-1,3-dimethylpurine-2,6-dione?
The InChIKey is ILICKIGZMIYDJV-DFBJGRDBSA-N. The full InChI is InChI=1S/C25H31N7O4/c1-14-9-17-18(10-15(14)2)31(16(3)27-17)12-20(33)30-8-7-25(4,36)19(11-30)32-13-26-22-21(32)23(34)29(6)24(35)28(22)5/h9-10,13,19,36H,7-8,11-12H2,1-6H3/t19-,25-/m0/s1.
What are the key properties of 7-[(3S,4S)-4-hydroxy-4-methyl-1-[2-(2,5,6-trimethylbenzimidazol-1-yl)acetyl]piperidin-3-yl]-1,3-dimethylpurine-2,6-dione?
7-[(3S,4S)-4-hydroxy-4-methyl-1-[2-(2,5,6-trimethylbenzimidazol-1-yl)acetyl]piperidin-3-yl]-1,3-dimethylpurine-2,6-dione has a molecular weight of 493.57 g/mol, XLogP of 0.93, 3 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3S,4S)-4-hydroxy-4-methyl-1-[2-(2,5,6-trimethylbenzimidazol-1-yl)acetyl]piperidin-3-yl]-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 110163482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).