(5R,6R)-5-[(5-chloro-1-methylimidazol-2-yl)methylamino]-1-methyl-6-(2-methylpyrazol-3-yl)piperidin-2-one

C15H21ClN6O — CID 128976840

IUPAC(5R,6R)-5-[(5-chloro-1-methylimidazol-2-yl)methylamino]-1-methyl-6-(2-methylpyrazol-3-yl)piperidin-2-one
SMILESCN1C(=O)CC[C@@H](NCc2ncc(Cl)n2C)[C@@H]1c1ccnn1C
InChIInChI=1S/C15H21ClN6O/c1-20-12(16)8-18-13(20)9-17-10-4-5-14(23)21(2)15(10)11-6-7-19-22(11)3/h6-8,10,15,17H,4-5,9H2,1-3H3/t10-,15-/m1/s1
InChIKeyDTHCFQWOXGJGGJ-MEBBXXQBSA-N
MW336.83 g/mol
LogP1.26
Rot. Bonds4

About (5R,6R)-5-[(5-chloro-1-methylimidazol-2-yl)methylamino]-1-methyl-6-(2-methylpyrazol-3-yl)piperidin-2-one

(5R,6R)-5-[(5-chloro-1-methylimidazol-2-yl)methylamino]-1-methyl-6-(2-methylpyrazol-3-yl)piperidin-2-one (PubChem CID 128976840) has the molecular formula C15H21ClN6O and a molecular weight of 336.83 g/mol. Its IUPAC name is (5R,6R)-5-[(5-chloro-1-methylimidazol-2-yl)methylamino]-1-methyl-6-(2-methylpyrazol-3-yl)piperidin-2-one.

Molecular Properties

Compound Name(5R,6R)-5-[(5-chloro-1-methylimidazol-2-yl)methylamino]-1-methyl-6-(2-methylpyrazol-3-yl)piperidin-2-one
PubChem CID128976840
Molecular FormulaC15H21ClN6O
Molecular Weight336.83 g/mol
Exact Mass336.15
IUPAC Name(5R,6R)-5-[(5-chloro-1-methylimidazol-2-yl)methylamino]-1-methyl-6-(2-methylpyrazol-3-yl)piperidin-2-one
SMILESCN1C(=O)CC[C@@H](NCc2ncc(Cl)n2C)[C@@H]1c1ccnn1C
InChIInChI=1S/C15H21ClN6O/c1-20-12(16)8-18-13(20)9-17-10-4-5-14(23)21(2)15(10)11-6-7-19-22(11)3/h6-8,10,15,17H,4-5,9H2,1-3H3/t10-,15-/m1/s1
InChIKeyDTHCFQWOXGJGGJ-MEBBXXQBSA-N
XLogP1.26
TPSA67.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.83
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (5R,6R)-5-[(5-chloro-1-methylimidazol-2-yl)methylamino]-1-methyl-6-(2-methylpyrazol-3-yl)piperidin-2-one?
The IUPAC name of (5R,6R)-5-[(5-chloro-1-methylimidazol-2-yl)methylamino]-1-methyl-6-(2-methylpyrazol-3-yl)piperidin-2-one (CID 128976840) is (5R,6R)-5-[(5-chloro-1-methylimidazol-2-yl)methylamino]-1-methyl-6-(2-methylpyrazol-3-yl)piperidin-2-one.
What is the SMILES notation for (5R,6R)-5-[(5-chloro-1-methylimidazol-2-yl)methylamino]-1-methyl-6-(2-methylpyrazol-3-yl)piperidin-2-one?
The canonical SMILES for (5R,6R)-5-[(5-chloro-1-methylimidazol-2-yl)methylamino]-1-methyl-6-(2-methylpyrazol-3-yl)piperidin-2-one is CN1C(=O)CC[C@@H](NCc2ncc(Cl)n2C)[C@@H]1c1ccnn1C.
What is the InChIKey of (5R,6R)-5-[(5-chloro-1-methylimidazol-2-yl)methylamino]-1-methyl-6-(2-methylpyrazol-3-yl)piperidin-2-one?
The InChIKey is DTHCFQWOXGJGGJ-MEBBXXQBSA-N. The full InChI is InChI=1S/C15H21ClN6O/c1-20-12(16)8-18-13(20)9-17-10-4-5-14(23)21(2)15(10)11-6-7-19-22(11)3/h6-8,10,15,17H,4-5,9H2,1-3H3/t10-,15-/m1/s1.
What are the key properties of (5R,6R)-5-[(5-chloro-1-methylimidazol-2-yl)methylamino]-1-methyl-6-(2-methylpyrazol-3-yl)piperidin-2-one?
(5R,6R)-5-[(5-chloro-1-methylimidazol-2-yl)methylamino]-1-methyl-6-(2-methylpyrazol-3-yl)piperidin-2-one has a molecular weight of 336.83 g/mol, XLogP of 1.26, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6R)-5-[(5-chloro-1-methylimidazol-2-yl)methylamino]-1-methyl-6-(2-methylpyrazol-3-yl)piperidin-2-one is sourced from PubChem (CID 128976840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).