[3-(hydroxymethyl)-3-(3-methylbut-2-enyl)piperidin-1-yl]-[6-(hydroxymethyl)-2-pyridinyl]methanone

C18H26N2O3 — CID 72852304

IUPAC[3-(hydroxymethyl)-3-(3-methylbut-2-enyl)piperidin-1-yl]-[6-(hydroxymethyl)-2-pyridinyl]methanone
SMILESCC(C)=CCC1(CO)CCCN(C(=O)c2cccc(CO)n2)C1
InChIInChI=1S/C18H26N2O3/c1-14(2)7-9-18(13-22)8-4-10-20(12-18)17(23)16-6-3-5-15(11-21)19-16/h3,5-7,21-22H,4,8-13H2,1-2H3
InChIKeyADZGWSKUVLRAIK-UHFFFAOYSA-N
MW318.42 g/mol
LogP2.14
Rot. Bonds5

About [3-(hydroxymethyl)-3-(3-methylbut-2-enyl)piperidin-1-yl]-[6-(hydroxymethyl)-2-pyridinyl]methanone

[3-(hydroxymethyl)-3-(3-methylbut-2-enyl)piperidin-1-yl]-[6-(hydroxymethyl)-2-pyridinyl]methanone (PubChem CID 72852304) has the molecular formula C18H26N2O3 and a molecular weight of 318.42 g/mol. Its IUPAC name is [3-(hydroxymethyl)-3-(3-methylbut-2-enyl)piperidin-1-yl]-[6-(hydroxymethyl)-2-pyridinyl]methanone.

Molecular Properties

Compound Name[3-(hydroxymethyl)-3-(3-methylbut-2-enyl)piperidin-1-yl]-[6-(hydroxymethyl)-2-pyridinyl]methanone
PubChem CID72852304
Molecular FormulaC18H26N2O3
Molecular Weight318.42 g/mol
Exact Mass318.19
IUPAC Name[3-(hydroxymethyl)-3-(3-methylbut-2-enyl)piperidin-1-yl]-[6-(hydroxymethyl)-2-pyridinyl]methanone
SMILESCC(C)=CCC1(CO)CCCN(C(=O)c2cccc(CO)n2)C1
InChIInChI=1S/C18H26N2O3/c1-14(2)7-9-18(13-22)8-4-10-20(12-18)17(23)16-6-3-5-15(11-21)19-16/h3,5-7,21-22H,4,8-13H2,1-2H3
InChIKeyADZGWSKUVLRAIK-UHFFFAOYSA-N
XLogP2.14
TPSA73.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 52.14
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 [3-(hydroxymethyl)-3-(3-methylbut-2-enyl)piperidin-1-yl]-[6-(hydroxymethyl)-2-pyridinyl]methanone?
The IUPAC name of [3-(hydroxymethyl)-3-(3-methylbut-2-enyl)piperidin-1-yl]-[6-(hydroxymethyl)-2-pyridinyl]methanone (CID 72852304) is [3-(hydroxymethyl)-3-(3-methylbut-2-enyl)piperidin-1-yl]-[6-(hydroxymethyl)-2-pyridinyl]methanone.
What is the SMILES notation for [3-(hydroxymethyl)-3-(3-methylbut-2-enyl)piperidin-1-yl]-[6-(hydroxymethyl)-2-pyridinyl]methanone?
The canonical SMILES for [3-(hydroxymethyl)-3-(3-methylbut-2-enyl)piperidin-1-yl]-[6-(hydroxymethyl)-2-pyridinyl]methanone is CC(C)=CCC1(CO)CCCN(C(=O)c2cccc(CO)n2)C1.
What is the InChIKey of [3-(hydroxymethyl)-3-(3-methylbut-2-enyl)piperidin-1-yl]-[6-(hydroxymethyl)-2-pyridinyl]methanone?
The InChIKey is ADZGWSKUVLRAIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O3/c1-14(2)7-9-18(13-22)8-4-10-20(12-18)17(23)16-6-3-5-15(11-21)19-16/h3,5-7,21-22H,4,8-13H2,1-2H3.
What are the key properties of [3-(hydroxymethyl)-3-(3-methylbut-2-enyl)piperidin-1-yl]-[6-(hydroxymethyl)-2-pyridinyl]methanone?
[3-(hydroxymethyl)-3-(3-methylbut-2-enyl)piperidin-1-yl]-[6-(hydroxymethyl)-2-pyridinyl]methanone has a molecular weight of 318.42 g/mol, XLogP of 2.14, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(hydroxymethyl)-3-(3-methylbut-2-enyl)piperidin-1-yl]-[6-(hydroxymethyl)-2-pyridinyl]methanone is sourced from PubChem (CID 72852304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).