[(3S,6S)-1-[(E)-4-[(2S,5S)-5-(hydroxymethyl)-2-methylpiperidin-1-yl]but-2-enyl]-6-methylpiperidin-3-yl]methanol

C18H34N2O2 — CID 99108151

IUPAC[(3S,6S)-1-[(E)-4-[(2S,5S)-5-(hydroxymethyl)-2-methylpiperidin-1-yl]but-2-enyl]-6-methylpiperidin-3-yl]methanol
SMILESC[C@H]1CC[C@H](CO)CN1C/C=C/CN1C[C@@H](CO)CC[C@@H]1C
InChIInChI=1S/C18H34N2O2/c1-15-5-7-17(13-21)11-19(15)9-3-4-10-20-12-18(14-22)8-6-16(20)2/h3-4,15-18,21-22H,5-14H2,1-2H3/b4-3+/t15-,16-,17-,18-/m0/s1
InChIKeyILXKADWHYPCQNI-IAWBDPGVSA-N
MW310.48 g/mol
LogP1.73
Rot. Bonds6

About [(3S,6S)-1-[(E)-4-[(2S,5S)-5-(hydroxymethyl)-2-methylpiperidin-1-yl]but-2-enyl]-6-methylpiperidin-3-yl]methanol

[(3S,6S)-1-[(E)-4-[(2S,5S)-5-(hydroxymethyl)-2-methylpiperidin-1-yl]but-2-enyl]-6-methylpiperidin-3-yl]methanol (PubChem CID 99108151) has the molecular formula C18H34N2O2 and a molecular weight of 310.48 g/mol. Its IUPAC name is [(3S,6S)-1-[(E)-4-[(2S,5S)-5-(hydroxymethyl)-2-methylpiperidin-1-yl]but-2-enyl]-6-methylpiperidin-3-yl]methanol.

Molecular Properties

Compound Name[(3S,6S)-1-[(E)-4-[(2S,5S)-5-(hydroxymethyl)-2-methylpiperidin-1-yl]but-2-enyl]-6-methylpiperidin-3-yl]methanol
PubChem CID99108151
Molecular FormulaC18H34N2O2
Molecular Weight310.48 g/mol
Exact Mass310.26
IUPAC Name[(3S,6S)-1-[(E)-4-[(2S,5S)-5-(hydroxymethyl)-2-methylpiperidin-1-yl]but-2-enyl]-6-methylpiperidin-3-yl]methanol
SMILESC[C@H]1CC[C@H](CO)CN1C/C=C/CN1C[C@@H](CO)CC[C@@H]1C
InChIInChI=1S/C18H34N2O2/c1-15-5-7-17(13-21)11-19(15)9-3-4-10-20-12-18(14-22)8-6-16(20)2/h3-4,15-18,21-22H,5-14H2,1-2H3/b4-3+/t15-,16-,17-,18-/m0/s1
InChIKeyILXKADWHYPCQNI-IAWBDPGVSA-N
XLogP1.73
TPSA46.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.48
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3S,6S)-1-[(E)-4-[(2S,5S)-5-(hydroxymethyl)-2-methylpiperidin-1-yl]but-2-enyl]-6-methylpiperidin-3-yl]methanol?
The IUPAC name of [(3S,6S)-1-[(E)-4-[(2S,5S)-5-(hydroxymethyl)-2-methylpiperidin-1-yl]but-2-enyl]-6-methylpiperidin-3-yl]methanol (CID 99108151) is [(3S,6S)-1-[(E)-4-[(2S,5S)-5-(hydroxymethyl)-2-methylpiperidin-1-yl]but-2-enyl]-6-methylpiperidin-3-yl]methanol.
What is the SMILES notation for [(3S,6S)-1-[(E)-4-[(2S,5S)-5-(hydroxymethyl)-2-methylpiperidin-1-yl]but-2-enyl]-6-methylpiperidin-3-yl]methanol?
The canonical SMILES for [(3S,6S)-1-[(E)-4-[(2S,5S)-5-(hydroxymethyl)-2-methylpiperidin-1-yl]but-2-enyl]-6-methylpiperidin-3-yl]methanol is C[C@H]1CC[C@H](CO)CN1C/C=C/CN1C[C@@H](CO)CC[C@@H]1C.
What is the InChIKey of [(3S,6S)-1-[(E)-4-[(2S,5S)-5-(hydroxymethyl)-2-methylpiperidin-1-yl]but-2-enyl]-6-methylpiperidin-3-yl]methanol?
The InChIKey is ILXKADWHYPCQNI-IAWBDPGVSA-N. The full InChI is InChI=1S/C18H34N2O2/c1-15-5-7-17(13-21)11-19(15)9-3-4-10-20-12-18(14-22)8-6-16(20)2/h3-4,15-18,21-22H,5-14H2,1-2H3/b4-3+/t15-,16-,17-,18-/m0/s1.
What are the key properties of [(3S,6S)-1-[(E)-4-[(2S,5S)-5-(hydroxymethyl)-2-methylpiperidin-1-yl]but-2-enyl]-6-methylpiperidin-3-yl]methanol?
[(3S,6S)-1-[(E)-4-[(2S,5S)-5-(hydroxymethyl)-2-methylpiperidin-1-yl]but-2-enyl]-6-methylpiperidin-3-yl]methanol has a molecular weight of 310.48 g/mol, XLogP of 1.73, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,6S)-1-[(E)-4-[(2S,5S)-5-(hydroxymethyl)-2-methylpiperidin-1-yl]but-2-enyl]-6-methylpiperidin-3-yl]methanol is sourced from PubChem (CID 99108151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).