[(3R,5R)-3-(hydroxymethyl)-5-[[2-methoxyethyl(methyl)amino]methyl]piperidin-1-yl]-(5-methyl-1H-pyrazol-3-yl)methanone

C16H28N4O3 — CID 72859463

IUPAC[(3R,5R)-3-(hydroxymethyl)-5-[[2-methoxyethyl(methyl)amino]methyl]piperidin-1-yl]-(5-methyl-1H-pyrazol-3-yl)methanone
SMILESCOCCN(C)C[C@H]1C[C@@H](CO)CN(C(=O)c2cc(C)[nH]n2)C1
InChIInChI=1S/C16H28N4O3/c1-12-6-15(18-17-12)16(22)20-9-13(7-14(10-20)11-21)8-19(2)4-5-23-3/h6,13-14,21H,4-5,7-11H2,1-3H3,(H,17,18)/t13-,14-/m1/s1
InChIKeyMUHOPABNFJXCLQ-ZIAGYGMSSA-N
MW324.43 g/mol
LogP0.37
Rot. Bonds7

About [(3R,5R)-3-(hydroxymethyl)-5-[[2-methoxyethyl(methyl)amino]methyl]piperidin-1-yl]-(5-methyl-1H-pyrazol-3-yl)methanone

[(3R,5R)-3-(hydroxymethyl)-5-[[2-methoxyethyl(methyl)amino]methyl]piperidin-1-yl]-(5-methyl-1H-pyrazol-3-yl)methanone (PubChem CID 72859463) has the molecular formula C16H28N4O3 and a molecular weight of 324.43 g/mol. Its IUPAC name is [(3R,5R)-3-(hydroxymethyl)-5-[[2-methoxyethyl(methyl)amino]methyl]piperidin-1-yl]-(5-methyl-1H-pyrazol-3-yl)methanone.

Molecular Properties

Compound Name[(3R,5R)-3-(hydroxymethyl)-5-[[2-methoxyethyl(methyl)amino]methyl]piperidin-1-yl]-(5-methyl-1H-pyrazol-3-yl)methanone
PubChem CID72859463
Molecular FormulaC16H28N4O3
Molecular Weight324.43 g/mol
Exact Mass324.22
IUPAC Name[(3R,5R)-3-(hydroxymethyl)-5-[[2-methoxyethyl(methyl)amino]methyl]piperidin-1-yl]-(5-methyl-1H-pyrazol-3-yl)methanone
SMILESCOCCN(C)C[C@H]1C[C@@H](CO)CN(C(=O)c2cc(C)[nH]n2)C1
InChIInChI=1S/C16H28N4O3/c1-12-6-15(18-17-12)16(22)20-9-13(7-14(10-20)11-21)8-19(2)4-5-23-3/h6,13-14,21H,4-5,7-11H2,1-3H3,(H,17,18)/t13-,14-/m1/s1
InChIKeyMUHOPABNFJXCLQ-ZIAGYGMSSA-N
XLogP0.37
TPSA81.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.43
LogP ≤ 50.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(3R,5R)-3-(hydroxymethyl)-5-[[2-methoxyethyl(methyl)amino]methyl]piperidin-1-yl]-(5-methyl-1H-pyrazol-3-yl)methanone?
The IUPAC name of [(3R,5R)-3-(hydroxymethyl)-5-[[2-methoxyethyl(methyl)amino]methyl]piperidin-1-yl]-(5-methyl-1H-pyrazol-3-yl)methanone (CID 72859463) is [(3R,5R)-3-(hydroxymethyl)-5-[[2-methoxyethyl(methyl)amino]methyl]piperidin-1-yl]-(5-methyl-1H-pyrazol-3-yl)methanone.
What is the SMILES notation for [(3R,5R)-3-(hydroxymethyl)-5-[[2-methoxyethyl(methyl)amino]methyl]piperidin-1-yl]-(5-methyl-1H-pyrazol-3-yl)methanone?
The canonical SMILES for [(3R,5R)-3-(hydroxymethyl)-5-[[2-methoxyethyl(methyl)amino]methyl]piperidin-1-yl]-(5-methyl-1H-pyrazol-3-yl)methanone is COCCN(C)C[C@H]1C[C@@H](CO)CN(C(=O)c2cc(C)[nH]n2)C1.
What is the InChIKey of [(3R,5R)-3-(hydroxymethyl)-5-[[2-methoxyethyl(methyl)amino]methyl]piperidin-1-yl]-(5-methyl-1H-pyrazol-3-yl)methanone?
The InChIKey is MUHOPABNFJXCLQ-ZIAGYGMSSA-N. The full InChI is InChI=1S/C16H28N4O3/c1-12-6-15(18-17-12)16(22)20-9-13(7-14(10-20)11-21)8-19(2)4-5-23-3/h6,13-14,21H,4-5,7-11H2,1-3H3,(H,17,18)/t13-,14-/m1/s1.
What are the key properties of [(3R,5R)-3-(hydroxymethyl)-5-[[2-methoxyethyl(methyl)amino]methyl]piperidin-1-yl]-(5-methyl-1H-pyrazol-3-yl)methanone?
[(3R,5R)-3-(hydroxymethyl)-5-[[2-methoxyethyl(methyl)amino]methyl]piperidin-1-yl]-(5-methyl-1H-pyrazol-3-yl)methanone has a molecular weight of 324.43 g/mol, XLogP of 0.37, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5R)-3-(hydroxymethyl)-5-[[2-methoxyethyl(methyl)amino]methyl]piperidin-1-yl]-(5-methyl-1H-pyrazol-3-yl)methanone is sourced from PubChem (CID 72859463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).