2-[(3R,6R)-1-(2-ethoxybenzoyl)-6-methylpiperidin-3-yl]oxy-3-methylpyridine-4-carbonitrile

C22H25N3O3 — CID 74222402

IUPAC2-[(3R,6R)-1-(2-ethoxybenzoyl)-6-methylpiperidin-3-yl]oxy-3-methylpyridine-4-carbonitrile
SMILESCCOc1ccccc1C(=O)N1C[C@H](Oc2nccc(C#N)c2C)CC[C@H]1C
InChIInChI=1S/C22H25N3O3/c1-4-27-20-8-6-5-7-19(20)22(26)25-14-18(10-9-15(25)2)28-21-16(3)17(13-23)11-12-24-21/h5-8,11-12,15,18H,4,9-10,14H2,1-3H3/t15-,18-/m1/s1
InChIKeyJPIWUEFZXNEMEU-CRAIPNDOSA-N
MW379.46 g/mol
LogP3.73
Rot. Bonds5

About 2-[(3R,6R)-1-(2-ethoxybenzoyl)-6-methylpiperidin-3-yl]oxy-3-methylpyridine-4-carbonitrile

2-[(3R,6R)-1-(2-ethoxybenzoyl)-6-methylpiperidin-3-yl]oxy-3-methylpyridine-4-carbonitrile (PubChem CID 74222402) has the molecular formula C22H25N3O3 and a molecular weight of 379.46 g/mol. Its IUPAC name is 2-[(3R,6R)-1-(2-ethoxybenzoyl)-6-methylpiperidin-3-yl]oxy-3-methylpyridine-4-carbonitrile.

Molecular Properties

Compound Name2-[(3R,6R)-1-(2-ethoxybenzoyl)-6-methylpiperidin-3-yl]oxy-3-methylpyridine-4-carbonitrile
PubChem CID74222402
Molecular FormulaC22H25N3O3
Molecular Weight379.46 g/mol
Exact Mass379.19
IUPAC Name2-[(3R,6R)-1-(2-ethoxybenzoyl)-6-methylpiperidin-3-yl]oxy-3-methylpyridine-4-carbonitrile
SMILESCCOc1ccccc1C(=O)N1C[C@H](Oc2nccc(C#N)c2C)CC[C@H]1C
InChIInChI=1S/C22H25N3O3/c1-4-27-20-8-6-5-7-19(20)22(26)25-14-18(10-9-15(25)2)28-21-16(3)17(13-23)11-12-24-21/h5-8,11-12,15,18H,4,9-10,14H2,1-3H3/t15-,18-/m1/s1
InChIKeyJPIWUEFZXNEMEU-CRAIPNDOSA-N
XLogP3.73
TPSA75.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,6R)-1-(2-ethoxybenzoyl)-6-methylpiperidin-3-yl]oxy-3-methylpyridine-4-carbonitrile?
The IUPAC name of 2-[(3R,6R)-1-(2-ethoxybenzoyl)-6-methylpiperidin-3-yl]oxy-3-methylpyridine-4-carbonitrile (CID 74222402) is 2-[(3R,6R)-1-(2-ethoxybenzoyl)-6-methylpiperidin-3-yl]oxy-3-methylpyridine-4-carbonitrile.
What is the SMILES notation for 2-[(3R,6R)-1-(2-ethoxybenzoyl)-6-methylpiperidin-3-yl]oxy-3-methylpyridine-4-carbonitrile?
The canonical SMILES for 2-[(3R,6R)-1-(2-ethoxybenzoyl)-6-methylpiperidin-3-yl]oxy-3-methylpyridine-4-carbonitrile is CCOc1ccccc1C(=O)N1C[C@H](Oc2nccc(C#N)c2C)CC[C@H]1C.
What is the InChIKey of 2-[(3R,6R)-1-(2-ethoxybenzoyl)-6-methylpiperidin-3-yl]oxy-3-methylpyridine-4-carbonitrile?
The InChIKey is JPIWUEFZXNEMEU-CRAIPNDOSA-N. The full InChI is InChI=1S/C22H25N3O3/c1-4-27-20-8-6-5-7-19(20)22(26)25-14-18(10-9-15(25)2)28-21-16(3)17(13-23)11-12-24-21/h5-8,11-12,15,18H,4,9-10,14H2,1-3H3/t15-,18-/m1/s1.
What are the key properties of 2-[(3R,6R)-1-(2-ethoxybenzoyl)-6-methylpiperidin-3-yl]oxy-3-methylpyridine-4-carbonitrile?
2-[(3R,6R)-1-(2-ethoxybenzoyl)-6-methylpiperidin-3-yl]oxy-3-methylpyridine-4-carbonitrile has a molecular weight of 379.46 g/mol, XLogP of 3.73, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,6R)-1-(2-ethoxybenzoyl)-6-methylpiperidin-3-yl]oxy-3-methylpyridine-4-carbonitrile is sourced from PubChem (CID 74222402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).