7-[(3R,4R)-3-hydroxy-3-methyl-1-[3-(2-methylbenzimidazol-1-yl)propanoyl]piperidin-4-yl]-1,3-dimethylpurine-2,6-dione

C24H29N7O4 — CID 110163470

IUPAC7-[(3R,4R)-3-hydroxy-3-methyl-1-[3-(2-methylbenzimidazol-1-yl)propanoyl]piperidin-4-yl]-1,3-dimethylpurine-2,6-dione
SMILESCc1nc2ccccc2n1CCC(=O)N1CC[C@@H](n2cnc3c2c(=O)n(C)c(=O)n3C)[C@](C)(O)C1
InChIInChI=1S/C24H29N7O4/c1-15-26-16-7-5-6-8-17(16)30(15)12-10-19(32)29-11-9-18(24(2,35)13-29)31-14-25-21-20(31)22(33)28(4)23(34)27(21)3/h5-8,14,18,35H,9-13H2,1-4H3/t18-,24-/m1/s1
InChIKeyHQMBJPMMGKHKOA-HOYKHHGWSA-N
MW479.54 g/mol
LogP0.71
Rot. Bonds4

About 7-[(3R,4R)-3-hydroxy-3-methyl-1-[3-(2-methylbenzimidazol-1-yl)propanoyl]piperidin-4-yl]-1,3-dimethylpurine-2,6-dione

7-[(3R,4R)-3-hydroxy-3-methyl-1-[3-(2-methylbenzimidazol-1-yl)propanoyl]piperidin-4-yl]-1,3-dimethylpurine-2,6-dione (PubChem CID 110163470) has the molecular formula C24H29N7O4 and a molecular weight of 479.54 g/mol. Its IUPAC name is 7-[(3R,4R)-3-hydroxy-3-methyl-1-[3-(2-methylbenzimidazol-1-yl)propanoyl]piperidin-4-yl]-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name7-[(3R,4R)-3-hydroxy-3-methyl-1-[3-(2-methylbenzimidazol-1-yl)propanoyl]piperidin-4-yl]-1,3-dimethylpurine-2,6-dione
PubChem CID110163470
Molecular FormulaC24H29N7O4
Molecular Weight479.54 g/mol
Exact Mass479.23
IUPAC Name7-[(3R,4R)-3-hydroxy-3-methyl-1-[3-(2-methylbenzimidazol-1-yl)propanoyl]piperidin-4-yl]-1,3-dimethylpurine-2,6-dione
SMILESCc1nc2ccccc2n1CCC(=O)N1CC[C@@H](n2cnc3c2c(=O)n(C)c(=O)n3C)[C@](C)(O)C1
InChIInChI=1S/C24H29N7O4/c1-15-26-16-7-5-6-8-17(16)30(15)12-10-19(32)29-11-9-18(24(2,35)13-29)31-14-25-21-20(31)22(33)28(4)23(34)27(21)3/h5-8,14,18,35H,9-13H2,1-4H3/t18-,24-/m1/s1
InChIKeyHQMBJPMMGKHKOA-HOYKHHGWSA-N
XLogP0.71
TPSA120.18 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.54
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 7-[(3R,4R)-3-hydroxy-3-methyl-1-[3-(2-methylbenzimidazol-1-yl)propanoyl]piperidin-4-yl]-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 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) is 7-[(3R,4R)-3-hydroxy-3-methyl-1-[3-(2-methylbenzimidazol-1-yl)propanoyl]piperidin-4-yl]-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 7-[(3R,4R)-3-hydroxy-3-methyl-1-[3-(2-methylbenzimidazol-1-yl)propanoyl]piperidin-4-yl]-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 7-[(3R,4R)-3-hydroxy-3-methyl-1-[3-(2-methylbenzimidazol-1-yl)propanoyl]piperidin-4-yl]-1,3-dimethylpurine-2,6-dione is Cc1nc2ccccc2n1CCC(=O)N1CC[C@@H](n2cnc3c2c(=O)n(C)c(=O)n3C)[C@](C)(O)C1.
What is the InChIKey of 7-[(3R,4R)-3-hydroxy-3-methyl-1-[3-(2-methylbenzimidazol-1-yl)propanoyl]piperidin-4-yl]-1,3-dimethylpurine-2,6-dione?
The InChIKey is HQMBJPMMGKHKOA-HOYKHHGWSA-N. The full InChI is InChI=1S/C24H29N7O4/c1-15-26-16-7-5-6-8-17(16)30(15)12-10-19(32)29-11-9-18(24(2,35)13-29)31-14-25-21-20(31)22(33)28(4)23(34)27(21)3/h5-8,14,18,35H,9-13H2,1-4H3/t18-,24-/m1/s1.
What are the key properties of 7-[(3R,4R)-3-hydroxy-3-methyl-1-[3-(2-methylbenzimidazol-1-yl)propanoyl]piperidin-4-yl]-1,3-dimethylpurine-2,6-dione?
7-[(3R,4R)-3-hydroxy-3-methyl-1-[3-(2-methylbenzimidazol-1-yl)propanoyl]piperidin-4-yl]-1,3-dimethylpurine-2,6-dione has a molecular weight of 479.54 g/mol, XLogP of 0.71, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3R,4R)-3-hydroxy-3-methyl-1-[3-(2-methylbenzimidazol-1-yl)propanoyl]piperidin-4-yl]-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 110163470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).