(4S,5S)-5-[(2-methyl-3-pyridinyl)oxy]azepan-4-ol

C12H18N2O2 — CID 110128526

IUPAC(4S,5S)-5-[(2-methyl-3-pyridinyl)oxy]azepan-4-ol
SMILESCc1ncccc1O[C@H]1CCNCC[C@@H]1O
InChIInChI=1S/C12H18N2O2/c1-9-11(3-2-6-14-9)16-12-5-8-13-7-4-10(12)15/h2-3,6,10,12-13,15H,4-5,7-8H2,1H3/t10-,12-/m0/s1
InChIKeyYKHXUPZVAOKWQD-JQWIXIFHSA-N
MW222.29 g/mol
LogP0.88
Rot. Bonds2

About (4S,5S)-5-[(2-methyl-3-pyridinyl)oxy]azepan-4-ol

(4S,5S)-5-[(2-methyl-3-pyridinyl)oxy]azepan-4-ol (PubChem CID 110128526) has the molecular formula C12H18N2O2 and a molecular weight of 222.29 g/mol. Its IUPAC name is (4S,5S)-5-[(2-methyl-3-pyridinyl)oxy]azepan-4-ol.

Molecular Properties

Compound Name(4S,5S)-5-[(2-methyl-3-pyridinyl)oxy]azepan-4-ol
PubChem CID110128526
Molecular FormulaC12H18N2O2
Molecular Weight222.29 g/mol
Exact Mass222.14
IUPAC Name(4S,5S)-5-[(2-methyl-3-pyridinyl)oxy]azepan-4-ol
SMILESCc1ncccc1O[C@H]1CCNCC[C@@H]1O
InChIInChI=1S/C12H18N2O2/c1-9-11(3-2-6-14-9)16-12-5-8-13-7-4-10(12)15/h2-3,6,10,12-13,15H,4-5,7-8H2,1H3/t10-,12-/m0/s1
InChIKeyYKHXUPZVAOKWQD-JQWIXIFHSA-N
XLogP0.88
TPSA54.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4S,5S)-5-[(2-methyl-3-pyridinyl)oxy]azepan-4-ol?
The IUPAC name of (4S,5S)-5-[(2-methyl-3-pyridinyl)oxy]azepan-4-ol (CID 110128526) is (4S,5S)-5-[(2-methyl-3-pyridinyl)oxy]azepan-4-ol.
What is the SMILES notation for (4S,5S)-5-[(2-methyl-3-pyridinyl)oxy]azepan-4-ol?
The canonical SMILES for (4S,5S)-5-[(2-methyl-3-pyridinyl)oxy]azepan-4-ol is Cc1ncccc1O[C@H]1CCNCC[C@@H]1O.
What is the InChIKey of (4S,5S)-5-[(2-methyl-3-pyridinyl)oxy]azepan-4-ol?
The InChIKey is YKHXUPZVAOKWQD-JQWIXIFHSA-N. The full InChI is InChI=1S/C12H18N2O2/c1-9-11(3-2-6-14-9)16-12-5-8-13-7-4-10(12)15/h2-3,6,10,12-13,15H,4-5,7-8H2,1H3/t10-,12-/m0/s1.
What are the key properties of (4S,5S)-5-[(2-methyl-3-pyridinyl)oxy]azepan-4-ol?
(4S,5S)-5-[(2-methyl-3-pyridinyl)oxy]azepan-4-ol has a molecular weight of 222.29 g/mol, XLogP of 0.88, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-5-[(2-methyl-3-pyridinyl)oxy]azepan-4-ol is sourced from PubChem (CID 110128526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).