2-[3-[3-(hydroxymethyl)piperidin-1-yl]propylamino]-5,6-dimethylpyridine-3-carbonitrile

C17H26N4O — CID 131922825

IUPAC2-[3-[3-(hydroxymethyl)piperidin-1-yl]propylamino]-5,6-dimethylpyridine-3-carbonitrile
SMILESCc1cc(C#N)c(NCCCN2CCCC(CO)C2)nc1C
InChIInChI=1S/C17H26N4O/c1-13-9-16(10-18)17(20-14(13)2)19-6-4-8-21-7-3-5-15(11-21)12-22/h9,15,22H,3-8,11-12H2,1-2H3,(H,19,20)
InChIKeyRLIZPSLYIQQAGB-UHFFFAOYSA-N
MW302.42 g/mol
LogP2.08
Rot. Bonds6

About 2-[3-[3-(hydroxymethyl)piperidin-1-yl]propylamino]-5,6-dimethylpyridine-3-carbonitrile

2-[3-[3-(hydroxymethyl)piperidin-1-yl]propylamino]-5,6-dimethylpyridine-3-carbonitrile (PubChem CID 131922825) has the molecular formula C17H26N4O and a molecular weight of 302.42 g/mol. Its IUPAC name is 2-[3-[3-(hydroxymethyl)piperidin-1-yl]propylamino]-5,6-dimethylpyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[3-[3-(hydroxymethyl)piperidin-1-yl]propylamino]-5,6-dimethylpyridine-3-carbonitrile
PubChem CID131922825
Molecular FormulaC17H26N4O
Molecular Weight302.42 g/mol
Exact Mass302.21
IUPAC Name2-[3-[3-(hydroxymethyl)piperidin-1-yl]propylamino]-5,6-dimethylpyridine-3-carbonitrile
SMILESCc1cc(C#N)c(NCCCN2CCCC(CO)C2)nc1C
InChIInChI=1S/C17H26N4O/c1-13-9-16(10-18)17(20-14(13)2)19-6-4-8-21-7-3-5-15(11-21)12-22/h9,15,22H,3-8,11-12H2,1-2H3,(H,19,20)
InChIKeyRLIZPSLYIQQAGB-UHFFFAOYSA-N
XLogP2.08
TPSA72.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-(hydroxymethyl)piperidin-1-yl]propylamino]-5,6-dimethylpyridine-3-carbonitrile?
The IUPAC name of 2-[3-[3-(hydroxymethyl)piperidin-1-yl]propylamino]-5,6-dimethylpyridine-3-carbonitrile (CID 131922825) is 2-[3-[3-(hydroxymethyl)piperidin-1-yl]propylamino]-5,6-dimethylpyridine-3-carbonitrile.
What is the SMILES notation for 2-[3-[3-(hydroxymethyl)piperidin-1-yl]propylamino]-5,6-dimethylpyridine-3-carbonitrile?
The canonical SMILES for 2-[3-[3-(hydroxymethyl)piperidin-1-yl]propylamino]-5,6-dimethylpyridine-3-carbonitrile is Cc1cc(C#N)c(NCCCN2CCCC(CO)C2)nc1C.
What is the InChIKey of 2-[3-[3-(hydroxymethyl)piperidin-1-yl]propylamino]-5,6-dimethylpyridine-3-carbonitrile?
The InChIKey is RLIZPSLYIQQAGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O/c1-13-9-16(10-18)17(20-14(13)2)19-6-4-8-21-7-3-5-15(11-21)12-22/h9,15,22H,3-8,11-12H2,1-2H3,(H,19,20).
What are the key properties of 2-[3-[3-(hydroxymethyl)piperidin-1-yl]propylamino]-5,6-dimethylpyridine-3-carbonitrile?
2-[3-[3-(hydroxymethyl)piperidin-1-yl]propylamino]-5,6-dimethylpyridine-3-carbonitrile has a molecular weight of 302.42 g/mol, XLogP of 2.08, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-(hydroxymethyl)piperidin-1-yl]propylamino]-5,6-dimethylpyridine-3-carbonitrile is sourced from PubChem (CID 131922825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).