7-[(3S,4S)-1-[4-(1-ethylbenzimidazol-2-yl)butanoyl]-4-hydroxy-4-methylpiperidin-3-yl]-1,3-dimethylpurine-2,6-dione

C26H33N7O4 — CID 110163486

IUPAC7-[(3S,4S)-1-[4-(1-ethylbenzimidazol-2-yl)butanoyl]-4-hydroxy-4-methylpiperidin-3-yl]-1,3-dimethylpurine-2,6-dione
SMILESCCn1c(CCCC(=O)N2CC[C@](C)(O)[C@@H](n3cnc4c3c(=O)n(C)c(=O)n4C)C2)nc2ccccc21
InChIInChI=1S/C26H33N7O4/c1-5-32-18-10-7-6-9-17(18)28-20(32)11-8-12-21(34)31-14-13-26(2,37)19(15-31)33-16-27-23-22(33)24(35)30(4)25(36)29(23)3/h6-7,9-10,16,19,37H,5,8,11-15H2,1-4H3/t19-,26-/m0/s1
InChIKeyPMOBWWFOFXNRIX-SIBVEZHUSA-N
MW507.60 g/mol
LogP1.35
Rot. Bonds6

About 7-[(3S,4S)-1-[4-(1-ethylbenzimidazol-2-yl)butanoyl]-4-hydroxy-4-methylpiperidin-3-yl]-1,3-dimethylpurine-2,6-dione

7-[(3S,4S)-1-[4-(1-ethylbenzimidazol-2-yl)butanoyl]-4-hydroxy-4-methylpiperidin-3-yl]-1,3-dimethylpurine-2,6-dione (PubChem CID 110163486) has the molecular formula C26H33N7O4 and a molecular weight of 507.60 g/mol. Its IUPAC name is 7-[(3S,4S)-1-[4-(1-ethylbenzimidazol-2-yl)butanoyl]-4-hydroxy-4-methylpiperidin-3-yl]-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name7-[(3S,4S)-1-[4-(1-ethylbenzimidazol-2-yl)butanoyl]-4-hydroxy-4-methylpiperidin-3-yl]-1,3-dimethylpurine-2,6-dione
PubChem CID110163486
Molecular FormulaC26H33N7O4
Molecular Weight507.60 g/mol
Exact Mass507.26
IUPAC Name7-[(3S,4S)-1-[4-(1-ethylbenzimidazol-2-yl)butanoyl]-4-hydroxy-4-methylpiperidin-3-yl]-1,3-dimethylpurine-2,6-dione
SMILESCCn1c(CCCC(=O)N2CC[C@](C)(O)[C@@H](n3cnc4c3c(=O)n(C)c(=O)n4C)C2)nc2ccccc21
InChIInChI=1S/C26H33N7O4/c1-5-32-18-10-7-6-9-17(18)28-20(32)11-8-12-21(34)31-14-13-26(2,37)19(15-31)33-16-27-23-22(33)24(35)30(4)25(36)29(23)3/h6-7,9-10,16,19,37H,5,8,11-15H2,1-4H3/t19-,26-/m0/s1
InChIKeyPMOBWWFOFXNRIX-SIBVEZHUSA-N
XLogP1.35
TPSA120.18 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.60
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

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-[(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-[(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
1-[(3R,4S)-4-(2,6-diaminopurin-9-yl)-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-4-(1-ethylbenzimidazol-2-yl)butan-1-one
CID 110163271
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,6S)-1-(4-aminobutanoyl)-4,6-dihydroxy-4-methylazepan-3-yl]-1,3-dimethylpurine-2,6-dione;hydrochloride
CID 171687681
9-[(3S,4S)-4-hydroxy-1-[4-(1-methylbenzimidazol-2-yl)butanoyl]pyrrolidin-3-yl]-1,3-dimethylpurine-2,6-dione
CID 110160514
1-[(3R,4R)-3-(2,6-diaminopurin-9-yl)-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-4-(1-methylbenzimidazol-2-yl)butan-1-one
CID 110163539
1-[(3R,4R)-4-hydroxy-4-methyl-1-[4-(2-methylbenzimidazol-1-yl)butanoyl]piperidin-3-yl]-5-methylpyrimidine-2,4-dione
CID 110163601
1-[(3S,4S,6R)-1-[3-(1-ethylbenzimidazol-2-yl)propanoyl]-4,6-dihydroxy-4-methylazepan-3-yl]-5-methylpyrimidine-2,4-dione
CID 110163054
7-[(3R,4R)-1-[3-(6-chloro-1H-benzimidazol-2-yl)propanoyl]-3-hydroxy-3-methylpiperidin-4-yl]-1,3-dimethylpurine-2,6-dione
CID 110160541

Frequently Asked Questions

What is the IUPAC name of 7-[(3S,4S)-1-[4-(1-ethylbenzimidazol-2-yl)butanoyl]-4-hydroxy-4-methylpiperidin-3-yl]-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 7-[(3S,4S)-1-[4-(1-ethylbenzimidazol-2-yl)butanoyl]-4-hydroxy-4-methylpiperidin-3-yl]-1,3-dimethylpurine-2,6-dione (CID 110163486) is 7-[(3S,4S)-1-[4-(1-ethylbenzimidazol-2-yl)butanoyl]-4-hydroxy-4-methylpiperidin-3-yl]-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 7-[(3S,4S)-1-[4-(1-ethylbenzimidazol-2-yl)butanoyl]-4-hydroxy-4-methylpiperidin-3-yl]-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 7-[(3S,4S)-1-[4-(1-ethylbenzimidazol-2-yl)butanoyl]-4-hydroxy-4-methylpiperidin-3-yl]-1,3-dimethylpurine-2,6-dione is CCn1c(CCCC(=O)N2CC[C@](C)(O)[C@@H](n3cnc4c3c(=O)n(C)c(=O)n4C)C2)nc2ccccc21.
What is the InChIKey of 7-[(3S,4S)-1-[4-(1-ethylbenzimidazol-2-yl)butanoyl]-4-hydroxy-4-methylpiperidin-3-yl]-1,3-dimethylpurine-2,6-dione?
The InChIKey is PMOBWWFOFXNRIX-SIBVEZHUSA-N. The full InChI is InChI=1S/C26H33N7O4/c1-5-32-18-10-7-6-9-17(18)28-20(32)11-8-12-21(34)31-14-13-26(2,37)19(15-31)33-16-27-23-22(33)24(35)30(4)25(36)29(23)3/h6-7,9-10,16,19,37H,5,8,11-15H2,1-4H3/t19-,26-/m0/s1.
What are the key properties of 7-[(3S,4S)-1-[4-(1-ethylbenzimidazol-2-yl)butanoyl]-4-hydroxy-4-methylpiperidin-3-yl]-1,3-dimethylpurine-2,6-dione?
7-[(3S,4S)-1-[4-(1-ethylbenzimidazol-2-yl)butanoyl]-4-hydroxy-4-methylpiperidin-3-yl]-1,3-dimethylpurine-2,6-dione has a molecular weight of 507.60 g/mol, XLogP of 1.35, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3S,4S)-1-[4-(1-ethylbenzimidazol-2-yl)butanoyl]-4-hydroxy-4-methylpiperidin-3-yl]-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 110163486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).