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

C22H25N3O2 — CID 74222940

IUPAC2-[(3R,6R)-1-(2-ethylbenzoyl)-6-methylpiperidin-3-yl]oxy-3-methylpyridine-4-carbonitrile
SMILESCCc1ccccc1C(=O)N1C[C@H](Oc2nccc(C#N)c2C)CC[C@H]1C
InChIInChI=1S/C22H25N3O2/c1-4-17-7-5-6-8-20(17)22(26)25-14-19(10-9-15(25)2)27-21-16(3)18(13-23)11-12-24-21/h5-8,11-12,15,19H,4,9-10,14H2,1-3H3/t15-,19-/m1/s1
InChIKeyGJFQXGOCDZYROX-DNVCBOLYSA-N
MW363.46 g/mol
LogP3.90
Rot. Bonds4

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

2-[(3R,6R)-1-(2-ethylbenzoyl)-6-methylpiperidin-3-yl]oxy-3-methylpyridine-4-carbonitrile (PubChem CID 74222940) has the molecular formula C22H25N3O2 and a molecular weight of 363.46 g/mol. Its IUPAC name is 2-[(3R,6R)-1-(2-ethylbenzoyl)-6-methylpiperidin-3-yl]oxy-3-methylpyridine-4-carbonitrile.

Molecular Properties

Compound Name2-[(3R,6R)-1-(2-ethylbenzoyl)-6-methylpiperidin-3-yl]oxy-3-methylpyridine-4-carbonitrile
PubChem CID74222940
Molecular FormulaC22H25N3O2
Molecular Weight363.46 g/mol
Exact Mass363.19
IUPAC Name2-[(3R,6R)-1-(2-ethylbenzoyl)-6-methylpiperidin-3-yl]oxy-3-methylpyridine-4-carbonitrile
SMILESCCc1ccccc1C(=O)N1C[C@H](Oc2nccc(C#N)c2C)CC[C@H]1C
InChIInChI=1S/C22H25N3O2/c1-4-17-7-5-6-8-20(17)22(26)25-14-19(10-9-15(25)2)27-21-16(3)18(13-23)11-12-24-21/h5-8,11-12,15,19H,4,9-10,14H2,1-3H3/t15-,19-/m1/s1
InChIKeyGJFQXGOCDZYROX-DNVCBOLYSA-N
XLogP3.90
TPSA66.22 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,6R)-1-(2-ethylbenzoyl)-6-methylpiperidin-3-yl]oxy-3-methylpyridine-4-carbonitrile?
The IUPAC name of 2-[(3R,6R)-1-(2-ethylbenzoyl)-6-methylpiperidin-3-yl]oxy-3-methylpyridine-4-carbonitrile (CID 74222940) is 2-[(3R,6R)-1-(2-ethylbenzoyl)-6-methylpiperidin-3-yl]oxy-3-methylpyridine-4-carbonitrile.
What is the SMILES notation for 2-[(3R,6R)-1-(2-ethylbenzoyl)-6-methylpiperidin-3-yl]oxy-3-methylpyridine-4-carbonitrile?
The canonical SMILES for 2-[(3R,6R)-1-(2-ethylbenzoyl)-6-methylpiperidin-3-yl]oxy-3-methylpyridine-4-carbonitrile is CCc1ccccc1C(=O)N1C[C@H](Oc2nccc(C#N)c2C)CC[C@H]1C.
What is the InChIKey of 2-[(3R,6R)-1-(2-ethylbenzoyl)-6-methylpiperidin-3-yl]oxy-3-methylpyridine-4-carbonitrile?
The InChIKey is GJFQXGOCDZYROX-DNVCBOLYSA-N. The full InChI is InChI=1S/C22H25N3O2/c1-4-17-7-5-6-8-20(17)22(26)25-14-19(10-9-15(25)2)27-21-16(3)18(13-23)11-12-24-21/h5-8,11-12,15,19H,4,9-10,14H2,1-3H3/t15-,19-/m1/s1.
What are the key properties of 2-[(3R,6R)-1-(2-ethylbenzoyl)-6-methylpiperidin-3-yl]oxy-3-methylpyridine-4-carbonitrile?
2-[(3R,6R)-1-(2-ethylbenzoyl)-6-methylpiperidin-3-yl]oxy-3-methylpyridine-4-carbonitrile has a molecular weight of 363.46 g/mol, XLogP of 3.90, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,6R)-1-(2-ethylbenzoyl)-6-methylpiperidin-3-yl]oxy-3-methylpyridine-4-carbonitrile is sourced from PubChem (CID 74222940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).