2-methoxy-4-[[[(2R,3R)-2-(2-methylpyrazol-3-yl)-6-oxopiperidin-3-yl]amino]methyl]benzonitrile

C18H21N5O2 — CID 128976911

IUPAC2-methoxy-4-[[[(2R,3R)-2-(2-methylpyrazol-3-yl)-6-oxopiperidin-3-yl]amino]methyl]benzonitrile
SMILESCOc1cc(CN[C@@H]2CCC(=O)N[C@H]2c2ccnn2C)ccc1C#N
InChIInChI=1S/C18H21N5O2/c1-23-15(7-8-21-23)18-14(5-6-17(24)22-18)20-11-12-3-4-13(10-19)16(9-12)25-2/h3-4,7-9,14,18,20H,5-6,11H2,1-2H3,(H,22,24)/t14-,18-/m1/s1
InChIKeyZQZWEWPISNOKEP-RDTXWAMCSA-N
MW339.40 g/mol
LogP1.41
Rot. Bonds5

About 2-methoxy-4-[[[(2R,3R)-2-(2-methylpyrazol-3-yl)-6-oxopiperidin-3-yl]amino]methyl]benzonitrile

2-methoxy-4-[[[(2R,3R)-2-(2-methylpyrazol-3-yl)-6-oxopiperidin-3-yl]amino]methyl]benzonitrile (PubChem CID 128976911) has the molecular formula C18H21N5O2 and a molecular weight of 339.40 g/mol. Its IUPAC name is 2-methoxy-4-[[[(2R,3R)-2-(2-methylpyrazol-3-yl)-6-oxopiperidin-3-yl]amino]methyl]benzonitrile.

Molecular Properties

Compound Name2-methoxy-4-[[[(2R,3R)-2-(2-methylpyrazol-3-yl)-6-oxopiperidin-3-yl]amino]methyl]benzonitrile
PubChem CID128976911
Molecular FormulaC18H21N5O2
Molecular Weight339.40 g/mol
Exact Mass339.17
IUPAC Name2-methoxy-4-[[[(2R,3R)-2-(2-methylpyrazol-3-yl)-6-oxopiperidin-3-yl]amino]methyl]benzonitrile
SMILESCOc1cc(CN[C@@H]2CCC(=O)N[C@H]2c2ccnn2C)ccc1C#N
InChIInChI=1S/C18H21N5O2/c1-23-15(7-8-21-23)18-14(5-6-17(24)22-18)20-11-12-3-4-13(10-19)16(9-12)25-2/h3-4,7-9,14,18,20H,5-6,11H2,1-2H3,(H,22,24)/t14-,18-/m1/s1
InChIKeyZQZWEWPISNOKEP-RDTXWAMCSA-N
XLogP1.41
TPSA91.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-methoxy-4-[[[(2R,3R)-2-(2-methylpyrazol-3-yl)-6-oxopiperidin-3-yl]amino]methyl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-4-[[[(2R,3R)-2-(2-methylpyrazol-3-yl)-6-oxopiperidin-3-yl]amino]methyl]benzonitrile?
The IUPAC name of 2-methoxy-4-[[[(2R,3R)-2-(2-methylpyrazol-3-yl)-6-oxopiperidin-3-yl]amino]methyl]benzonitrile (CID 128976911) is 2-methoxy-4-[[[(2R,3R)-2-(2-methylpyrazol-3-yl)-6-oxopiperidin-3-yl]amino]methyl]benzonitrile.
What is the SMILES notation for 2-methoxy-4-[[[(2R,3R)-2-(2-methylpyrazol-3-yl)-6-oxopiperidin-3-yl]amino]methyl]benzonitrile?
The canonical SMILES for 2-methoxy-4-[[[(2R,3R)-2-(2-methylpyrazol-3-yl)-6-oxopiperidin-3-yl]amino]methyl]benzonitrile is COc1cc(CN[C@@H]2CCC(=O)N[C@H]2c2ccnn2C)ccc1C#N.
What is the InChIKey of 2-methoxy-4-[[[(2R,3R)-2-(2-methylpyrazol-3-yl)-6-oxopiperidin-3-yl]amino]methyl]benzonitrile?
The InChIKey is ZQZWEWPISNOKEP-RDTXWAMCSA-N. The full InChI is InChI=1S/C18H21N5O2/c1-23-15(7-8-21-23)18-14(5-6-17(24)22-18)20-11-12-3-4-13(10-19)16(9-12)25-2/h3-4,7-9,14,18,20H,5-6,11H2,1-2H3,(H,22,24)/t14-,18-/m1/s1.
What are the key properties of 2-methoxy-4-[[[(2R,3R)-2-(2-methylpyrazol-3-yl)-6-oxopiperidin-3-yl]amino]methyl]benzonitrile?
2-methoxy-4-[[[(2R,3R)-2-(2-methylpyrazol-3-yl)-6-oxopiperidin-3-yl]amino]methyl]benzonitrile has a molecular weight of 339.40 g/mol, XLogP of 1.41, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4-[[[(2R,3R)-2-(2-methylpyrazol-3-yl)-6-oxopiperidin-3-yl]amino]methyl]benzonitrile is sourced from PubChem (CID 128976911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).