2-hydroxy-3-methyl-1-(5-methylsulfonylspiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl)butan-1-one

C16H26N4O4S — CID 72900120

IUPAC2-hydroxy-3-methyl-1-(5-methylsulfonylspiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl)butan-1-one
SMILESCC(C)C(O)C(=O)N1CCC2(CC1)c1nc[nH]c1CCN2S(C)(=O)=O
InChIInChI=1S/C16H26N4O4S/c1-11(2)13(21)15(22)19-8-5-16(6-9-19)14-12(17-10-18-14)4-7-20(16)25(3,23)24/h10-11,13,21H,4-9H2,1-3H3,(H,17,18)
InChIKeyMOFHXVFNICRMGX-UHFFFAOYSA-N
MW370.48 g/mol
LogP0.06
Rot. Bonds3

About 2-hydroxy-3-methyl-1-(5-methylsulfonylspiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl)butan-1-one

2-hydroxy-3-methyl-1-(5-methylsulfonylspiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl)butan-1-one (PubChem CID 72900120) has the molecular formula C16H26N4O4S and a molecular weight of 370.48 g/mol. Its IUPAC name is 2-hydroxy-3-methyl-1-(5-methylsulfonylspiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl)butan-1-one.

Molecular Properties

Compound Name2-hydroxy-3-methyl-1-(5-methylsulfonylspiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl)butan-1-one
PubChem CID72900120
Molecular FormulaC16H26N4O4S
Molecular Weight370.48 g/mol
Exact Mass370.17
IUPAC Name2-hydroxy-3-methyl-1-(5-methylsulfonylspiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl)butan-1-one
SMILESCC(C)C(O)C(=O)N1CCC2(CC1)c1nc[nH]c1CCN2S(C)(=O)=O
InChIInChI=1S/C16H26N4O4S/c1-11(2)13(21)15(22)19-8-5-16(6-9-19)14-12(17-10-18-14)4-7-20(16)25(3,23)24/h10-11,13,21H,4-9H2,1-3H3,(H,17,18)
InChIKeyMOFHXVFNICRMGX-UHFFFAOYSA-N
XLogP0.06
TPSA106.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.48
LogP ≤ 50.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3-methyl-1-(5-methylsulfonylspiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl)butan-1-one?
The IUPAC name of 2-hydroxy-3-methyl-1-(5-methylsulfonylspiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl)butan-1-one (CID 72900120) is 2-hydroxy-3-methyl-1-(5-methylsulfonylspiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl)butan-1-one.
What is the SMILES notation for 2-hydroxy-3-methyl-1-(5-methylsulfonylspiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl)butan-1-one?
The canonical SMILES for 2-hydroxy-3-methyl-1-(5-methylsulfonylspiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl)butan-1-one is CC(C)C(O)C(=O)N1CCC2(CC1)c1nc[nH]c1CCN2S(C)(=O)=O.
What is the InChIKey of 2-hydroxy-3-methyl-1-(5-methylsulfonylspiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl)butan-1-one?
The InChIKey is MOFHXVFNICRMGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O4S/c1-11(2)13(21)15(22)19-8-5-16(6-9-19)14-12(17-10-18-14)4-7-20(16)25(3,23)24/h10-11,13,21H,4-9H2,1-3H3,(H,17,18).
What are the key properties of 2-hydroxy-3-methyl-1-(5-methylsulfonylspiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl)butan-1-one?
2-hydroxy-3-methyl-1-(5-methylsulfonylspiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl)butan-1-one has a molecular weight of 370.48 g/mol, XLogP of 0.06, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-methyl-1-(5-methylsulfonylspiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl)butan-1-one is sourced from PubChem (CID 72900120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).