1-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]-4-(2-methylimidazol-1-yl)butan-1-one

C15H25N3O2 — CID 70729750

IUPAC1-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]-4-(2-methylimidazol-1-yl)butan-1-one
SMILESCc1nccn1CCCC(=O)N1CC[C@](C)(O)[C@H](C)C1
InChIInChI=1S/C15H25N3O2/c1-12-11-18(9-6-15(12,3)20)14(19)5-4-8-17-10-7-16-13(17)2/h7,10,12,20H,4-6,8-9,11H2,1-3H3/t12-,15+/m1/s1
InChIKeyOJSMPXDXYZRCPU-DOMZBBRYSA-N
MW279.38 g/mol
LogP1.59
Rot. Bonds4

About 1-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]-4-(2-methylimidazol-1-yl)butan-1-one

1-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]-4-(2-methylimidazol-1-yl)butan-1-one (PubChem CID 70729750) has the molecular formula C15H25N3O2 and a molecular weight of 279.38 g/mol. Its IUPAC name is 1-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]-4-(2-methylimidazol-1-yl)butan-1-one.

Molecular Properties

Compound Name1-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]-4-(2-methylimidazol-1-yl)butan-1-one
PubChem CID70729750
Molecular FormulaC15H25N3O2
Molecular Weight279.38 g/mol
Exact Mass279.19
IUPAC Name1-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]-4-(2-methylimidazol-1-yl)butan-1-one
SMILESCc1nccn1CCCC(=O)N1CC[C@](C)(O)[C@H](C)C1
InChIInChI=1S/C15H25N3O2/c1-12-11-18(9-6-15(12,3)20)14(19)5-4-8-17-10-7-16-13(17)2/h7,10,12,20H,4-6,8-9,11H2,1-3H3/t12-,15+/m1/s1
InChIKeyOJSMPXDXYZRCPU-DOMZBBRYSA-N
XLogP1.59
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]-4-(2-methylimidazol-1-yl)butan-1-one?
The IUPAC name of 1-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]-4-(2-methylimidazol-1-yl)butan-1-one (CID 70729750) is 1-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]-4-(2-methylimidazol-1-yl)butan-1-one.
What is the SMILES notation for 1-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]-4-(2-methylimidazol-1-yl)butan-1-one?
The canonical SMILES for 1-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]-4-(2-methylimidazol-1-yl)butan-1-one is Cc1nccn1CCCC(=O)N1CC[C@](C)(O)[C@H](C)C1.
What is the InChIKey of 1-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]-4-(2-methylimidazol-1-yl)butan-1-one?
The InChIKey is OJSMPXDXYZRCPU-DOMZBBRYSA-N. The full InChI is InChI=1S/C15H25N3O2/c1-12-11-18(9-6-15(12,3)20)14(19)5-4-8-17-10-7-16-13(17)2/h7,10,12,20H,4-6,8-9,11H2,1-3H3/t12-,15+/m1/s1.
What are the key properties of 1-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]-4-(2-methylimidazol-1-yl)butan-1-one?
1-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]-4-(2-methylimidazol-1-yl)butan-1-one has a molecular weight of 279.38 g/mol, XLogP of 1.59, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]-4-(2-methylimidazol-1-yl)butan-1-one is sourced from PubChem (CID 70729750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).