2-methoxy-5-[[[(2R,3R)-2-(2-methylpyrazol-3-yl)-6-oxopiperidin-3-yl]amino]methyl]benzonitrile

C18H21N5O2 — CID 128969205

IUPAC2-methoxy-5-[[[(2R,3R)-2-(2-methylpyrazol-3-yl)-6-oxopiperidin-3-yl]amino]methyl]benzonitrile
SMILESCOc1ccc(CN[C@@H]2CCC(=O)N[C@H]2c2ccnn2C)cc1C#N
InChIInChI=1S/C18H21N5O2/c1-23-15(7-8-21-23)18-14(4-6-17(24)22-18)20-11-12-3-5-16(25-2)13(9-12)10-19/h3,5,7-9,14,18,20H,4,6,11H2,1-2H3,(H,22,24)/t14-,18-/m1/s1
InChIKeyAIWJCNYHTMGNQL-RDTXWAMCSA-N
MW339.40 g/mol
LogP1.41
Rot. Bonds5

About 2-methoxy-5-[[[(2R,3R)-2-(2-methylpyrazol-3-yl)-6-oxopiperidin-3-yl]amino]methyl]benzonitrile

2-methoxy-5-[[[(2R,3R)-2-(2-methylpyrazol-3-yl)-6-oxopiperidin-3-yl]amino]methyl]benzonitrile (PubChem CID 128969205) has the molecular formula C18H21N5O2 and a molecular weight of 339.40 g/mol. Its IUPAC name is 2-methoxy-5-[[[(2R,3R)-2-(2-methylpyrazol-3-yl)-6-oxopiperidin-3-yl]amino]methyl]benzonitrile.

Molecular Properties

Compound Name2-methoxy-5-[[[(2R,3R)-2-(2-methylpyrazol-3-yl)-6-oxopiperidin-3-yl]amino]methyl]benzonitrile
PubChem CID128969205
Molecular FormulaC18H21N5O2
Molecular Weight339.40 g/mol
Exact Mass339.17
IUPAC Name2-methoxy-5-[[[(2R,3R)-2-(2-methylpyrazol-3-yl)-6-oxopiperidin-3-yl]amino]methyl]benzonitrile
SMILESCOc1ccc(CN[C@@H]2CCC(=O)N[C@H]2c2ccnn2C)cc1C#N
InChIInChI=1S/C18H21N5O2/c1-23-15(7-8-21-23)18-14(4-6-17(24)22-18)20-11-12-3-5-16(25-2)13(9-12)10-19/h3,5,7-9,14,18,20H,4,6,11H2,1-2H3,(H,22,24)/t14-,18-/m1/s1
InChIKeyAIWJCNYHTMGNQL-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-5-[[[(2R,3R)-2-(2-methylpyrazol-3-yl)-6-oxopiperidin-3-yl]amino]methyl]benzonitrile with MolForge

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Related Compounds

2-methoxy-4-[[[(2R,3R)-2-(2-methylpyrazol-3-yl)-6-oxopiperidin-3-yl]amino]methyl]benzonitrile
CID 128976911
2-methoxy-5-[[(2-methylcyclopentyl)amino]methyl]benzonitrile
CID 65340963
5-[[(2-cyclopropyloxolan-3-yl)amino]methyl]-2-methoxybenzonitrile
CID 103864579
5-[[(3-ethyl-2-methylcyclopentyl)amino]methyl]-2-methoxybenzonitrile
CID 65341300
cyclohexylmethyl N-[(2R,3R)-2-(2-methylpyrazol-3-yl)-6-oxopiperidin-3-yl]carbamate
CID 127266887
(5R,6R)-5-[[(2R)-7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]amino]-6-(2-methylpyrazol-3-yl)piperidin-2-one
CID 129482338
(5R,6R)-5-[(7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)amino]-6-(2-methylpyrazol-3-yl)piperidin-2-one
CID 128976836
2-methoxy-5-[[[(2S,4S)-2-(3-methylimidazol-4-yl)oxan-4-yl]amino]methyl]benzonitrile
CID 129475626
5-[[(1-cyclopropylpiperidin-4-yl)amino]methyl]-2-methoxybenzonitrile
CID 65340659
3-[[(2R,3R)-2-(2-methylpyrazol-3-yl)-6-oxopiperidin-3-yl]carbamoyl]benzoic acid
CID 138001754
2-methoxy-4-[[(1-methyl-2-oxopyrrolidin-3-yl)amino]methyl]benzonitrile
CID 106257106
(5R,6S)-5-[(3-bromo-4-chlorophenyl)methylamino]-6-(1-methylpyrazol-4-yl)piperidin-2-one
CID 154797040

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5-[[[(2R,3R)-2-(2-methylpyrazol-3-yl)-6-oxopiperidin-3-yl]amino]methyl]benzonitrile?
The IUPAC name of 2-methoxy-5-[[[(2R,3R)-2-(2-methylpyrazol-3-yl)-6-oxopiperidin-3-yl]amino]methyl]benzonitrile (CID 128969205) is 2-methoxy-5-[[[(2R,3R)-2-(2-methylpyrazol-3-yl)-6-oxopiperidin-3-yl]amino]methyl]benzonitrile.
What is the SMILES notation for 2-methoxy-5-[[[(2R,3R)-2-(2-methylpyrazol-3-yl)-6-oxopiperidin-3-yl]amino]methyl]benzonitrile?
The canonical SMILES for 2-methoxy-5-[[[(2R,3R)-2-(2-methylpyrazol-3-yl)-6-oxopiperidin-3-yl]amino]methyl]benzonitrile is COc1ccc(CN[C@@H]2CCC(=O)N[C@H]2c2ccnn2C)cc1C#N.
What is the InChIKey of 2-methoxy-5-[[[(2R,3R)-2-(2-methylpyrazol-3-yl)-6-oxopiperidin-3-yl]amino]methyl]benzonitrile?
The InChIKey is AIWJCNYHTMGNQL-RDTXWAMCSA-N. The full InChI is InChI=1S/C18H21N5O2/c1-23-15(7-8-21-23)18-14(4-6-17(24)22-18)20-11-12-3-5-16(25-2)13(9-12)10-19/h3,5,7-9,14,18,20H,4,6,11H2,1-2H3,(H,22,24)/t14-,18-/m1/s1.
What are the key properties of 2-methoxy-5-[[[(2R,3R)-2-(2-methylpyrazol-3-yl)-6-oxopiperidin-3-yl]amino]methyl]benzonitrile?
2-methoxy-5-[[[(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-5-[[[(2R,3R)-2-(2-methylpyrazol-3-yl)-6-oxopiperidin-3-yl]amino]methyl]benzonitrile is sourced from PubChem (CID 128969205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).