6-[(3S)-4-[(2S)-2-hydroxypropyl]-3-methylpiperazin-1-yl]pyridine-3-carbonitrile

C14H20N4O — CID 100838375

IUPAC6-[(3S)-4-[(2S)-2-hydroxypropyl]-3-methylpiperazin-1-yl]pyridine-3-carbonitrile
SMILESC[C@H](O)CN1CCN(c2ccc(C#N)cn2)C[C@@H]1C
InChIInChI=1S/C14H20N4O/c1-11-9-18(6-5-17(11)10-12(2)19)14-4-3-13(7-15)8-16-14/h3-4,8,11-12,19H,5-6,9-10H2,1-2H3/t11-,12-/m0/s1
InChIKeyZWXDZNVNCNWGOJ-RYUDHWBXSA-N
MW260.34 g/mol
LogP0.84
Rot. Bonds3

About 6-[(3S)-4-[(2S)-2-hydroxypropyl]-3-methylpiperazin-1-yl]pyridine-3-carbonitrile

6-[(3S)-4-[(2S)-2-hydroxypropyl]-3-methylpiperazin-1-yl]pyridine-3-carbonitrile (PubChem CID 100838375) has the molecular formula C14H20N4O and a molecular weight of 260.34 g/mol. Its IUPAC name is 6-[(3S)-4-[(2S)-2-hydroxypropyl]-3-methylpiperazin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[(3S)-4-[(2S)-2-hydroxypropyl]-3-methylpiperazin-1-yl]pyridine-3-carbonitrile
PubChem CID100838375
Molecular FormulaC14H20N4O
Molecular Weight260.34 g/mol
Exact Mass260.16
IUPAC Name6-[(3S)-4-[(2S)-2-hydroxypropyl]-3-methylpiperazin-1-yl]pyridine-3-carbonitrile
SMILESC[C@H](O)CN1CCN(c2ccc(C#N)cn2)C[C@@H]1C
InChIInChI=1S/C14H20N4O/c1-11-9-18(6-5-17(11)10-12(2)19)14-4-3-13(7-15)8-16-14/h3-4,8,11-12,19H,5-6,9-10H2,1-2H3/t11-,12-/m0/s1
InChIKeyZWXDZNVNCNWGOJ-RYUDHWBXSA-N
XLogP0.84
TPSA63.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[(3S)-4-[(2S)-2-hydroxypropyl]-3-methylpiperazin-1-yl]pyridine-3-carbonitrile?
The IUPAC name of 6-[(3S)-4-[(2S)-2-hydroxypropyl]-3-methylpiperazin-1-yl]pyridine-3-carbonitrile (CID 100838375) is 6-[(3S)-4-[(2S)-2-hydroxypropyl]-3-methylpiperazin-1-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[(3S)-4-[(2S)-2-hydroxypropyl]-3-methylpiperazin-1-yl]pyridine-3-carbonitrile?
The canonical SMILES for 6-[(3S)-4-[(2S)-2-hydroxypropyl]-3-methylpiperazin-1-yl]pyridine-3-carbonitrile is C[C@H](O)CN1CCN(c2ccc(C#N)cn2)C[C@@H]1C.
What is the InChIKey of 6-[(3S)-4-[(2S)-2-hydroxypropyl]-3-methylpiperazin-1-yl]pyridine-3-carbonitrile?
The InChIKey is ZWXDZNVNCNWGOJ-RYUDHWBXSA-N. The full InChI is InChI=1S/C14H20N4O/c1-11-9-18(6-5-17(11)10-12(2)19)14-4-3-13(7-15)8-16-14/h3-4,8,11-12,19H,5-6,9-10H2,1-2H3/t11-,12-/m0/s1.
What are the key properties of 6-[(3S)-4-[(2S)-2-hydroxypropyl]-3-methylpiperazin-1-yl]pyridine-3-carbonitrile?
6-[(3S)-4-[(2S)-2-hydroxypropyl]-3-methylpiperazin-1-yl]pyridine-3-carbonitrile has a molecular weight of 260.34 g/mol, XLogP of 0.84, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3S)-4-[(2S)-2-hydroxypropyl]-3-methylpiperazin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 100838375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).