1-[5-bromo-2-[(3R,4R)-4-(cyclohexylamino)-3-hydroxypiperidin-1-yl]-3-pyridinyl]ethanone

C18H26BrN3O2 — CID 118263691

IUPAC1-[5-bromo-2-[(3R,4R)-4-(cyclohexylamino)-3-hydroxypiperidin-1-yl]-3-pyridinyl]ethanone
SMILESCC(=O)c1cc(Br)cnc1N1CC[C@@H](NC2CCCCC2)[C@H](O)C1
InChIInChI=1S/C18H26BrN3O2/c1-12(23)15-9-13(19)10-20-18(15)22-8-7-16(17(24)11-22)21-14-5-3-2-4-6-14/h9-10,14,16-17,21,24H,2-8,11H2,1H3/t16-,17-/m1/s1
InChIKeyMFCYOQGAGIMECE-IAGOWNOFSA-N
MW396.33 g/mol
LogP2.91
Rot. Bonds4

About 1-[5-bromo-2-[(3R,4R)-4-(cyclohexylamino)-3-hydroxypiperidin-1-yl]-3-pyridinyl]ethanone

1-[5-bromo-2-[(3R,4R)-4-(cyclohexylamino)-3-hydroxypiperidin-1-yl]-3-pyridinyl]ethanone (PubChem CID 118263691) has the molecular formula C18H26BrN3O2 and a molecular weight of 396.33 g/mol. Its IUPAC name is 1-[5-bromo-2-[(3R,4R)-4-(cyclohexylamino)-3-hydroxypiperidin-1-yl]-3-pyridinyl]ethanone.

Molecular Properties

Compound Name1-[5-bromo-2-[(3R,4R)-4-(cyclohexylamino)-3-hydroxypiperidin-1-yl]-3-pyridinyl]ethanone
PubChem CID118263691
Molecular FormulaC18H26BrN3O2
Molecular Weight396.33 g/mol
Exact Mass395.12
IUPAC Name1-[5-bromo-2-[(3R,4R)-4-(cyclohexylamino)-3-hydroxypiperidin-1-yl]-3-pyridinyl]ethanone
SMILESCC(=O)c1cc(Br)cnc1N1CC[C@@H](NC2CCCCC2)[C@H](O)C1
InChIInChI=1S/C18H26BrN3O2/c1-12(23)15-9-13(19)10-20-18(15)22-8-7-16(17(24)11-22)21-14-5-3-2-4-6-14/h9-10,14,16-17,21,24H,2-8,11H2,1H3/t16-,17-/m1/s1
InChIKeyMFCYOQGAGIMECE-IAGOWNOFSA-N
XLogP2.91
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.33
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[5-bromo-2-[(3R,4R)-4-(cyclohexylamino)-3-hydroxypiperidin-1-yl]-3-pyridinyl]ethanone?
The IUPAC name of 1-[5-bromo-2-[(3R,4R)-4-(cyclohexylamino)-3-hydroxypiperidin-1-yl]-3-pyridinyl]ethanone (CID 118263691) is 1-[5-bromo-2-[(3R,4R)-4-(cyclohexylamino)-3-hydroxypiperidin-1-yl]-3-pyridinyl]ethanone.
What is the SMILES notation for 1-[5-bromo-2-[(3R,4R)-4-(cyclohexylamino)-3-hydroxypiperidin-1-yl]-3-pyridinyl]ethanone?
The canonical SMILES for 1-[5-bromo-2-[(3R,4R)-4-(cyclohexylamino)-3-hydroxypiperidin-1-yl]-3-pyridinyl]ethanone is CC(=O)c1cc(Br)cnc1N1CC[C@@H](NC2CCCCC2)[C@H](O)C1.
What is the InChIKey of 1-[5-bromo-2-[(3R,4R)-4-(cyclohexylamino)-3-hydroxypiperidin-1-yl]-3-pyridinyl]ethanone?
The InChIKey is MFCYOQGAGIMECE-IAGOWNOFSA-N. The full InChI is InChI=1S/C18H26BrN3O2/c1-12(23)15-9-13(19)10-20-18(15)22-8-7-16(17(24)11-22)21-14-5-3-2-4-6-14/h9-10,14,16-17,21,24H,2-8,11H2,1H3/t16-,17-/m1/s1.
What are the key properties of 1-[5-bromo-2-[(3R,4R)-4-(cyclohexylamino)-3-hydroxypiperidin-1-yl]-3-pyridinyl]ethanone?
1-[5-bromo-2-[(3R,4R)-4-(cyclohexylamino)-3-hydroxypiperidin-1-yl]-3-pyridinyl]ethanone has a molecular weight of 396.33 g/mol, XLogP of 2.91, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-bromo-2-[(3R,4R)-4-(cyclohexylamino)-3-hydroxypiperidin-1-yl]-3-pyridinyl]ethanone is sourced from PubChem (CID 118263691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).