3-[(2S,3S)-3-(1-methylpyrazol-4-yl)-2-(piperidin-1-ylmethyl)morpholine-4-carbonyl]benzonitrile

C22H27N5O2 — CID 155502193

IUPAC3-[(2S,3S)-3-(1-methylpyrazol-4-yl)-2-(piperidin-1-ylmethyl)morpholine-4-carbonyl]benzonitrile
SMILESCn1cc([C@H]2[C@H](CN3CCCCC3)OCCN2C(=O)c2cccc(C#N)c2)cn1
InChIInChI=1S/C22H27N5O2/c1-25-15-19(14-24-25)21-20(16-26-8-3-2-4-9-26)29-11-10-27(21)22(28)18-7-5-6-17(12-18)13-23/h5-7,12,14-15,20-21H,2-4,8-11,16H2,1H3/t20-,21-/m0/s1
InChIKeyIPPWKOJWSNVXMU-SFTDATJTSA-N
MW393.49 g/mol
LogP2.36
Rot. Bonds4

About 3-[(2S,3S)-3-(1-methylpyrazol-4-yl)-2-(piperidin-1-ylmethyl)morpholine-4-carbonyl]benzonitrile

3-[(2S,3S)-3-(1-methylpyrazol-4-yl)-2-(piperidin-1-ylmethyl)morpholine-4-carbonyl]benzonitrile (PubChem CID 155502193) has the molecular formula C22H27N5O2 and a molecular weight of 393.49 g/mol. Its IUPAC name is 3-[(2S,3S)-3-(1-methylpyrazol-4-yl)-2-(piperidin-1-ylmethyl)morpholine-4-carbonyl]benzonitrile.

Molecular Properties

Compound Name3-[(2S,3S)-3-(1-methylpyrazol-4-yl)-2-(piperidin-1-ylmethyl)morpholine-4-carbonyl]benzonitrile
PubChem CID155502193
Molecular FormulaC22H27N5O2
Molecular Weight393.49 g/mol
Exact Mass393.22
IUPAC Name3-[(2S,3S)-3-(1-methylpyrazol-4-yl)-2-(piperidin-1-ylmethyl)morpholine-4-carbonyl]benzonitrile
SMILESCn1cc([C@H]2[C@H](CN3CCCCC3)OCCN2C(=O)c2cccc(C#N)c2)cn1
InChIInChI=1S/C22H27N5O2/c1-25-15-19(14-24-25)21-20(16-26-8-3-2-4-9-26)29-11-10-27(21)22(28)18-7-5-6-17(12-18)13-23/h5-7,12,14-15,20-21H,2-4,8-11,16H2,1H3/t20-,21-/m0/s1
InChIKeyIPPWKOJWSNVXMU-SFTDATJTSA-N
XLogP2.36
TPSA74.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[(2S,3S)-3-(1-methylpyrazol-4-yl)-2-(piperidin-1-ylmethyl)morpholin-4-yl]-(6-methyl-3-pyridinyl)methanone
CID 155503586
(2-ethylpyrazol-3-yl)-[(2S,3S)-3-(1-methylpyrazol-4-yl)-2-(piperidin-1-ylmethyl)morpholin-4-yl]methanone
CID 155503181
(3-fluoro-2-methylphenyl)-[(2S,3S)-3-(1-methylpyrazol-4-yl)-2-(piperidin-1-ylmethyl)morpholin-4-yl]methanone
CID 155505512
(2-fluoro-6-methylphenyl)-[(2S,3S)-3-(1-methylpyrazol-4-yl)-2-(piperidin-1-ylmethyl)morpholin-4-yl]methanone
CID 155499744
1-[(2S,3S)-3-(1-methylpyrazol-4-yl)-2-(piperidin-1-ylmethyl)morpholin-4-yl]-2-phenylethanone
CID 155495620
2-(3-methylphenoxy)-1-[(2S,3S)-3-(1-methylpyrazol-4-yl)-2-(piperidin-1-ylmethyl)morpholin-4-yl]ethanone
CID 155508862
(1-methylpiperidin-4-yl)-[(2S,3S)-3-(1-methylpyrazol-4-yl)-2-(piperidin-1-ylmethyl)morpholin-4-yl]methanone
CID 155506386
(2-methoxy-3-pyridinyl)-[(2S,3S)-3-(1-methylpyrazol-4-yl)-2-(piperidin-1-ylmethyl)morpholin-4-yl]methanone
CID 155913679
2-methyl-6-[(2S,3S)-3-(1-methylpyrazol-4-yl)-2-(piperidin-1-ylmethyl)morpholine-4-carbonyl]-1H-pyridin-4-one
CID 155499512
[(2S,3S)-2-[(dimethylamino)methyl]-3-(1-methylpyrazol-4-yl)morpholin-4-yl]-(3-ethoxyphenyl)methanone
CID 155496283
4-amino-1-[(2S,3S)-3-(1-methylpyrazol-4-yl)-2-(piperidin-1-ylmethyl)morpholin-4-yl]butan-1-one
CID 155507556
(3-methyloxetan-3-yl)-[(2S,3S)-3-(1-methylpyrazol-4-yl)-2-(piperidin-1-ylmethyl)morpholin-4-yl]methanone
CID 155505259

Frequently Asked Questions

What is the IUPAC name of 3-[(2S,3S)-3-(1-methylpyrazol-4-yl)-2-(piperidin-1-ylmethyl)morpholine-4-carbonyl]benzonitrile?
The IUPAC name of 3-[(2S,3S)-3-(1-methylpyrazol-4-yl)-2-(piperidin-1-ylmethyl)morpholine-4-carbonyl]benzonitrile (CID 155502193) is 3-[(2S,3S)-3-(1-methylpyrazol-4-yl)-2-(piperidin-1-ylmethyl)morpholine-4-carbonyl]benzonitrile.
What is the SMILES notation for 3-[(2S,3S)-3-(1-methylpyrazol-4-yl)-2-(piperidin-1-ylmethyl)morpholine-4-carbonyl]benzonitrile?
The canonical SMILES for 3-[(2S,3S)-3-(1-methylpyrazol-4-yl)-2-(piperidin-1-ylmethyl)morpholine-4-carbonyl]benzonitrile is Cn1cc([C@H]2[C@H](CN3CCCCC3)OCCN2C(=O)c2cccc(C#N)c2)cn1.
What is the InChIKey of 3-[(2S,3S)-3-(1-methylpyrazol-4-yl)-2-(piperidin-1-ylmethyl)morpholine-4-carbonyl]benzonitrile?
The InChIKey is IPPWKOJWSNVXMU-SFTDATJTSA-N. The full InChI is InChI=1S/C22H27N5O2/c1-25-15-19(14-24-25)21-20(16-26-8-3-2-4-9-26)29-11-10-27(21)22(28)18-7-5-6-17(12-18)13-23/h5-7,12,14-15,20-21H,2-4,8-11,16H2,1H3/t20-,21-/m0/s1.
What are the key properties of 3-[(2S,3S)-3-(1-methylpyrazol-4-yl)-2-(piperidin-1-ylmethyl)morpholine-4-carbonyl]benzonitrile?
3-[(2S,3S)-3-(1-methylpyrazol-4-yl)-2-(piperidin-1-ylmethyl)morpholine-4-carbonyl]benzonitrile has a molecular weight of 393.49 g/mol, XLogP of 2.36, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S,3S)-3-(1-methylpyrazol-4-yl)-2-(piperidin-1-ylmethyl)morpholine-4-carbonyl]benzonitrile is sourced from PubChem (CID 155502193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).