6-[[(3S,4S)-3-hydroxypiperidin-4-yl]methylamino]-2,4-dimethylpyridine-3-carbonitrile;dihydrochloride

C14H22Cl2N4O — CID 154910874

IUPAC6-[[(3S,4S)-3-hydroxypiperidin-4-yl]methylamino]-2,4-dimethylpyridine-3-carbonitrile;dihydrochloride
SMILESCc1cc(NC[C@@H]2CCNC[C@H]2O)nc(C)c1C#N.Cl.Cl
InChIInChI=1S/C14H20N4O.2ClH/c1-9-5-14(18-10(2)12(9)6-15)17-7-11-3-4-16-8-13(11)19;;/h5,11,13,16,19H,3-4,7-8H2,1-2H3,(H,17,18);2*1H/t11-,13+;;/m0../s1
InChIKeyUCNOFOHQTSXQPF-VZCPBZATSA-N
MW333.26 g/mol
LogP1.80
Rot. Bonds3

About 6-[[(3S,4S)-3-hydroxypiperidin-4-yl]methylamino]-2,4-dimethylpyridine-3-carbonitrile;dihydrochloride

6-[[(3S,4S)-3-hydroxypiperidin-4-yl]methylamino]-2,4-dimethylpyridine-3-carbonitrile;dihydrochloride (PubChem CID 154910874) has the molecular formula C14H22Cl2N4O and a molecular weight of 333.26 g/mol. Its IUPAC name is 6-[[(3S,4S)-3-hydroxypiperidin-4-yl]methylamino]-2,4-dimethylpyridine-3-carbonitrile;dihydrochloride.

Molecular Properties

Compound Name6-[[(3S,4S)-3-hydroxypiperidin-4-yl]methylamino]-2,4-dimethylpyridine-3-carbonitrile;dihydrochloride
PubChem CID154910874
Molecular FormulaC14H22Cl2N4O
Molecular Weight333.26 g/mol
Exact Mass332.12
IUPAC Name6-[[(3S,4S)-3-hydroxypiperidin-4-yl]methylamino]-2,4-dimethylpyridine-3-carbonitrile;dihydrochloride
SMILESCc1cc(NC[C@@H]2CCNC[C@H]2O)nc(C)c1C#N.Cl.Cl
InChIInChI=1S/C14H20N4O.2ClH/c1-9-5-14(18-10(2)12(9)6-15)17-7-11-3-4-16-8-13(11)19;;/h5,11,13,16,19H,3-4,7-8H2,1-2H3,(H,17,18);2*1H/t11-,13+;;/m0../s1
InChIKeyUCNOFOHQTSXQPF-VZCPBZATSA-N
XLogP1.80
TPSA80.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.26
LogP ≤ 51.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[[(3S,4S)-3-hydroxypiperidin-4-yl]methylamino]-2,4-dimethylpyridine-3-carbonitrile;dihydrochloride?
The IUPAC name of 6-[[(3S,4S)-3-hydroxypiperidin-4-yl]methylamino]-2,4-dimethylpyridine-3-carbonitrile;dihydrochloride (CID 154910874) is 6-[[(3S,4S)-3-hydroxypiperidin-4-yl]methylamino]-2,4-dimethylpyridine-3-carbonitrile;dihydrochloride.
What is the SMILES notation for 6-[[(3S,4S)-3-hydroxypiperidin-4-yl]methylamino]-2,4-dimethylpyridine-3-carbonitrile;dihydrochloride?
The canonical SMILES for 6-[[(3S,4S)-3-hydroxypiperidin-4-yl]methylamino]-2,4-dimethylpyridine-3-carbonitrile;dihydrochloride is Cc1cc(NC[C@@H]2CCNC[C@H]2O)nc(C)c1C#N.Cl.Cl.
What is the InChIKey of 6-[[(3S,4S)-3-hydroxypiperidin-4-yl]methylamino]-2,4-dimethylpyridine-3-carbonitrile;dihydrochloride?
The InChIKey is UCNOFOHQTSXQPF-VZCPBZATSA-N. The full InChI is InChI=1S/C14H20N4O.2ClH/c1-9-5-14(18-10(2)12(9)6-15)17-7-11-3-4-16-8-13(11)19;;/h5,11,13,16,19H,3-4,7-8H2,1-2H3,(H,17,18);2*1H/t11-,13+;;/m0../s1.
What are the key properties of 6-[[(3S,4S)-3-hydroxypiperidin-4-yl]methylamino]-2,4-dimethylpyridine-3-carbonitrile;dihydrochloride?
6-[[(3S,4S)-3-hydroxypiperidin-4-yl]methylamino]-2,4-dimethylpyridine-3-carbonitrile;dihydrochloride has a molecular weight of 333.26 g/mol, XLogP of 1.80, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(3S,4S)-3-hydroxypiperidin-4-yl]methylamino]-2,4-dimethylpyridine-3-carbonitrile;dihydrochloride is sourced from PubChem (CID 154910874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).