(2S,3S)-3-hydroxy-2-[(4-phenylpiperazin-1-yl)methyl]-3-pyridin-2-ylpropanenitrile

C19H22N4O — CID 94796330

IUPAC(2S,3S)-3-hydroxy-2-[(4-phenylpiperazin-1-yl)methyl]-3-pyridin-2-ylpropanenitrile
SMILESN#C[C@H](CN1CCN(c2ccccc2)CC1)[C@H](O)c1ccccn1
InChIInChI=1S/C19H22N4O/c20-14-16(19(24)18-8-4-5-9-21-18)15-22-10-12-23(13-11-22)17-6-2-1-3-7-17/h1-9,16,19,24H,10-13,15H2/t16-,19+/m1/s1
InChIKeyKDVIJIWVUCGIDE-APWZRJJASA-N
MW322.41 g/mol
LogP2.08
Rot. Bonds5

About (2S,3S)-3-hydroxy-2-[(4-phenylpiperazin-1-yl)methyl]-3-pyridin-2-ylpropanenitrile

(2S,3S)-3-hydroxy-2-[(4-phenylpiperazin-1-yl)methyl]-3-pyridin-2-ylpropanenitrile (PubChem CID 94796330) has the molecular formula C19H22N4O and a molecular weight of 322.41 g/mol. Its IUPAC name is (2S,3S)-3-hydroxy-2-[(4-phenylpiperazin-1-yl)methyl]-3-pyridin-2-ylpropanenitrile.

Molecular Properties

Compound Name(2S,3S)-3-hydroxy-2-[(4-phenylpiperazin-1-yl)methyl]-3-pyridin-2-ylpropanenitrile
PubChem CID94796330
Molecular FormulaC19H22N4O
Molecular Weight322.41 g/mol
Exact Mass322.18
IUPAC Name(2S,3S)-3-hydroxy-2-[(4-phenylpiperazin-1-yl)methyl]-3-pyridin-2-ylpropanenitrile
SMILESN#C[C@H](CN1CCN(c2ccccc2)CC1)[C@H](O)c1ccccn1
InChIInChI=1S/C19H22N4O/c20-14-16(19(24)18-8-4-5-9-21-18)15-22-10-12-23(13-11-22)17-6-2-1-3-7-17/h1-9,16,19,24H,10-13,15H2/t16-,19+/m1/s1
InChIKeyKDVIJIWVUCGIDE-APWZRJJASA-N
XLogP2.08
TPSA63.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-hydroxy-2-[(4-phenylpiperazin-1-yl)methyl]-3-pyridin-2-ylpropanenitrile?
The IUPAC name of (2S,3S)-3-hydroxy-2-[(4-phenylpiperazin-1-yl)methyl]-3-pyridin-2-ylpropanenitrile (CID 94796330) is (2S,3S)-3-hydroxy-2-[(4-phenylpiperazin-1-yl)methyl]-3-pyridin-2-ylpropanenitrile.
What is the SMILES notation for (2S,3S)-3-hydroxy-2-[(4-phenylpiperazin-1-yl)methyl]-3-pyridin-2-ylpropanenitrile?
The canonical SMILES for (2S,3S)-3-hydroxy-2-[(4-phenylpiperazin-1-yl)methyl]-3-pyridin-2-ylpropanenitrile is N#C[C@H](CN1CCN(c2ccccc2)CC1)[C@H](O)c1ccccn1.
What is the InChIKey of (2S,3S)-3-hydroxy-2-[(4-phenylpiperazin-1-yl)methyl]-3-pyridin-2-ylpropanenitrile?
The InChIKey is KDVIJIWVUCGIDE-APWZRJJASA-N. The full InChI is InChI=1S/C19H22N4O/c20-14-16(19(24)18-8-4-5-9-21-18)15-22-10-12-23(13-11-22)17-6-2-1-3-7-17/h1-9,16,19,24H,10-13,15H2/t16-,19+/m1/s1.
What are the key properties of (2S,3S)-3-hydroxy-2-[(4-phenylpiperazin-1-yl)methyl]-3-pyridin-2-ylpropanenitrile?
(2S,3S)-3-hydroxy-2-[(4-phenylpiperazin-1-yl)methyl]-3-pyridin-2-ylpropanenitrile has a molecular weight of 322.41 g/mol, XLogP of 2.08, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-hydroxy-2-[(4-phenylpiperazin-1-yl)methyl]-3-pyridin-2-ylpropanenitrile is sourced from PubChem (CID 94796330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).