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

C25H31N7O4 — CID 110160540

IUPAC7-[(3R,4R)-1-[3-(5,6-dimethyl-1H-benzimidazol-2-yl)propanoyl]-3-hydroxy-3-methylpiperidin-4-yl]-1,3-dimethylpurine-2,6-dione
SMILESCc1cc2nc(CCC(=O)N3CC[C@@H](n4cnc5c4c(=O)n(C)c(=O)n5C)[C@](C)(O)C3)[nH]c2cc1C
InChIInChI=1S/C25H31N7O4/c1-14-10-16-17(11-15(14)2)28-19(27-16)6-7-20(33)31-9-8-18(25(3,36)12-31)32-13-26-22-21(32)23(34)30(5)24(35)29(22)4/h10-11,13,18,36H,6-9,12H2,1-5H3,(H,27,28)/t18-,25-/m1/s1
InChIKeyYEXIVFWSTXBOBJ-IQGLISFBSA-N
MW493.57 g/mol
LogP1.08
Rot. Bonds4

About 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

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 (PubChem CID 110160540) has the molecular formula C25H31N7O4 and a molecular weight of 493.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-[(3R,4R)-1-[3-(5,6-dimethyl-1H-benzimidazol-2-yl)propanoyl]-3-hydroxy-3-methylpiperidin-4-yl]-1,3-dimethylpurine-2,6-dione
PubChem CID110160540
Molecular FormulaC25H31N7O4
Molecular Weight493.57 g/mol
Exact Mass493.24
IUPAC Name7-[(3R,4R)-1-[3-(5,6-dimethyl-1H-benzimidazol-2-yl)propanoyl]-3-hydroxy-3-methylpiperidin-4-yl]-1,3-dimethylpurine-2,6-dione
SMILESCc1cc2nc(CCC(=O)N3CC[C@@H](n4cnc5c4c(=O)n(C)c(=O)n5C)[C@](C)(O)C3)[nH]c2cc1C
InChIInChI=1S/C25H31N7O4/c1-14-10-16-17(11-15(14)2)28-19(27-16)6-7-20(33)31-9-8-18(25(3,36)12-31)32-13-26-22-21(32)23(34)30(5)24(35)29(22)4/h10-11,13,18,36H,6-9,12H2,1-5H3,(H,27,28)/t18-,25-/m1/s1
InChIKeyYEXIVFWSTXBOBJ-IQGLISFBSA-N
XLogP1.08
TPSA131.04 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.57
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc2nc(CCC(=O)N3CC[C@@H](n4cnc5c4c(=O)n(C)c(=O)n5C)[C@](C)(O)C3)[nH]c2cc1C.
What is the InChIKey of 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?
The InChIKey is YEXIVFWSTXBOBJ-IQGLISFBSA-N. The full InChI is InChI=1S/C25H31N7O4/c1-14-10-16-17(11-15(14)2)28-19(27-16)6-7-20(33)31-9-8-18(25(3,36)12-31)32-13-26-22-21(32)23(34)30(5)24(35)29(22)4/h10-11,13,18,36H,6-9,12H2,1-5H3,(H,27,28)/t18-,25-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 493.57 g/mol, XLogP of 1.08, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 110160540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).