(3S,4R)-4-(hydroxymethyl)-1-(6-propan-2-yl-2-pyridinyl)-4-propylpiperidin-3-ol

C17H28N2O2 — CID 134697868

IUPAC(3S,4R)-4-(hydroxymethyl)-1-(6-propan-2-yl-2-pyridinyl)-4-propylpiperidin-3-ol
SMILESCCC[C@]1(CO)CCN(c2cccc(C(C)C)n2)C[C@H]1O
InChIInChI=1S/C17H28N2O2/c1-4-8-17(12-20)9-10-19(11-15(17)21)16-7-5-6-14(18-16)13(2)3/h5-7,13,15,20-21H,4,8-12H2,1-3H3/t15-,17-/m1/s1
InChIKeyMIXWUJHRUXDDHG-NVXWUHKLSA-N
MW292.42 g/mol
LogP2.55
Rot. Bonds5

About (3S,4R)-4-(hydroxymethyl)-1-(6-propan-2-yl-2-pyridinyl)-4-propylpiperidin-3-ol

(3S,4R)-4-(hydroxymethyl)-1-(6-propan-2-yl-2-pyridinyl)-4-propylpiperidin-3-ol (PubChem CID 134697868) has the molecular formula C17H28N2O2 and a molecular weight of 292.42 g/mol. Its IUPAC name is (3S,4R)-4-(hydroxymethyl)-1-(6-propan-2-yl-2-pyridinyl)-4-propylpiperidin-3-ol.

Molecular Properties

Compound Name(3S,4R)-4-(hydroxymethyl)-1-(6-propan-2-yl-2-pyridinyl)-4-propylpiperidin-3-ol
PubChem CID134697868
Molecular FormulaC17H28N2O2
Molecular Weight292.42 g/mol
Exact Mass292.22
IUPAC Name(3S,4R)-4-(hydroxymethyl)-1-(6-propan-2-yl-2-pyridinyl)-4-propylpiperidin-3-ol
SMILESCCC[C@]1(CO)CCN(c2cccc(C(C)C)n2)C[C@H]1O
InChIInChI=1S/C17H28N2O2/c1-4-8-17(12-20)9-10-19(11-15(17)21)16-7-5-6-14(18-16)13(2)3/h5-7,13,15,20-21H,4,8-12H2,1-3H3/t15-,17-/m1/s1
InChIKeyMIXWUJHRUXDDHG-NVXWUHKLSA-N
XLogP2.55
TPSA56.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.42
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-(hydroxymethyl)-1-(6-propan-2-yl-2-pyridinyl)-4-propylpiperidin-3-ol?
The IUPAC name of (3S,4R)-4-(hydroxymethyl)-1-(6-propan-2-yl-2-pyridinyl)-4-propylpiperidin-3-ol (CID 134697868) is (3S,4R)-4-(hydroxymethyl)-1-(6-propan-2-yl-2-pyridinyl)-4-propylpiperidin-3-ol.
What is the SMILES notation for (3S,4R)-4-(hydroxymethyl)-1-(6-propan-2-yl-2-pyridinyl)-4-propylpiperidin-3-ol?
The canonical SMILES for (3S,4R)-4-(hydroxymethyl)-1-(6-propan-2-yl-2-pyridinyl)-4-propylpiperidin-3-ol is CCC[C@]1(CO)CCN(c2cccc(C(C)C)n2)C[C@H]1O.
What is the InChIKey of (3S,4R)-4-(hydroxymethyl)-1-(6-propan-2-yl-2-pyridinyl)-4-propylpiperidin-3-ol?
The InChIKey is MIXWUJHRUXDDHG-NVXWUHKLSA-N. The full InChI is InChI=1S/C17H28N2O2/c1-4-8-17(12-20)9-10-19(11-15(17)21)16-7-5-6-14(18-16)13(2)3/h5-7,13,15,20-21H,4,8-12H2,1-3H3/t15-,17-/m1/s1.
What are the key properties of (3S,4R)-4-(hydroxymethyl)-1-(6-propan-2-yl-2-pyridinyl)-4-propylpiperidin-3-ol?
(3S,4R)-4-(hydroxymethyl)-1-(6-propan-2-yl-2-pyridinyl)-4-propylpiperidin-3-ol has a molecular weight of 292.42 g/mol, XLogP of 2.55, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-(hydroxymethyl)-1-(6-propan-2-yl-2-pyridinyl)-4-propylpiperidin-3-ol is sourced from PubChem (CID 134697868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).