(2E)-2-[[2-[(1S)-1-hydroxyethyl]-5-methyl-4-pyridinyl]-(4-methoxy-4-methylpiperidin-1-yl)methylidene]-3-oxobutanenitrile

C20H27N3O3 — CID 155019573

IUPAC(2E)-2-[[2-[(1S)-1-hydroxyethyl]-5-methyl-4-pyridinyl]-(4-methoxy-4-methylpiperidin-1-yl)methylidene]-3-oxobutanenitrile
SMILESCOC1(C)CCN(/C(=C(\C#N)C(C)=O)c2cc([C@H](C)O)ncc2C)CC1
InChIInChI=1S/C20H27N3O3/c1-13-12-22-18(15(3)25)10-16(13)19(17(11-21)14(2)24)23-8-6-20(4,26-5)7-9-23/h10,12,15,25H,6-9H2,1-5H3/b19-17+/t15-/m0/s1
InChIKeySKGGSTHTWLORSX-UHHPSXQGSA-N
MW357.45 g/mol
LogP2.77
Rot. Bonds5

About (2E)-2-[[2-[(1S)-1-hydroxyethyl]-5-methyl-4-pyridinyl]-(4-methoxy-4-methylpiperidin-1-yl)methylidene]-3-oxobutanenitrile

(2E)-2-[[2-[(1S)-1-hydroxyethyl]-5-methyl-4-pyridinyl]-(4-methoxy-4-methylpiperidin-1-yl)methylidene]-3-oxobutanenitrile (PubChem CID 155019573) has the molecular formula C20H27N3O3 and a molecular weight of 357.45 g/mol. Its IUPAC name is (2E)-2-[[2-[(1S)-1-hydroxyethyl]-5-methyl-4-pyridinyl]-(4-methoxy-4-methylpiperidin-1-yl)methylidene]-3-oxobutanenitrile.

Molecular Properties

Compound Name(2E)-2-[[2-[(1S)-1-hydroxyethyl]-5-methyl-4-pyridinyl]-(4-methoxy-4-methylpiperidin-1-yl)methylidene]-3-oxobutanenitrile
PubChem CID155019573
Molecular FormulaC20H27N3O3
Molecular Weight357.45 g/mol
Exact Mass357.21
IUPAC Name(2E)-2-[[2-[(1S)-1-hydroxyethyl]-5-methyl-4-pyridinyl]-(4-methoxy-4-methylpiperidin-1-yl)methylidene]-3-oxobutanenitrile
SMILESCOC1(C)CCN(/C(=C(\C#N)C(C)=O)c2cc([C@H](C)O)ncc2C)CC1
InChIInChI=1S/C20H27N3O3/c1-13-12-22-18(15(3)25)10-16(13)19(17(11-21)14(2)24)23-8-6-20(4,26-5)7-9-23/h10,12,15,25H,6-9H2,1-5H3/b19-17+/t15-/m0/s1
InChIKeySKGGSTHTWLORSX-UHHPSXQGSA-N
XLogP2.77
TPSA86.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2E)-2-[[2-[(1S)-1-hydroxyethyl]-5-methyl-4-pyridinyl]-(4-methoxy-4-methylpiperidin-1-yl)methylidene]-3-oxobutanenitrile with MolForge

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

Launch Full Analysis

Related Compounds

1-(6,7,8,9-tetrahydro-3-methyl-5H-cyclohepta[b]pyrid-2-yl)-1-(pyrid-3-yl)methanol
CID 10333259
Preparation of 2-(6-Cyano-3-Pyridyl)-N-[(2S)-2-Hydroxy-2-(3-Pyridyl)ethyl]-N-Propyl-Acetamide
CID 162379725
4-(1,1-difluoroethyl)-6-[(E)-2-hydroxy-3-methoxy-4-methyl-5-oxohex-3-enyl]pyridine-3-carbonitrile
CID 144787175
(2E)-2-[6-azaspiro[2.5]octan-6-yl-[5-methyl-2-(2,2,2-trifluoro-1-hydroxyethyl)-4-pyridinyl]methylidene]-3-oxobutanenitrile
CID 162612042
2-[[Benzyl(methyl)amino]methyl]-3-hydroxy-3-pyridin-2-ylpropanenitrile
CID 47086106
1-[(3-Ethyl-4,5-dihydroisoxazol-5-yl)methyl]-4-(5-methylpyridin-2-yl)piperidin-4-ol
CID 56751342
2-{[4-Hydroxy-4-(5-methyl-2-pyridinyl)-1-piperidinyl]methyl}-3,5-dimethyl-4-pyridinol
CID 56760072
2-(1-Hydroxyethyl)-4-(4-morpholinyl)methylpyridine
CID 18799934
5-(Dimethylamino)-2-[hydroxy(pyridin-2-yl)methyl]-2-phenylpentanenitrile
CID 20033829
1,1-Dimethylethyl 4-hydroxy-4-[5-hydroxymethylpyridin-2-yl]-1-piperidine carboxylate
CID 22473218
2-(1-Hydroxyethyl)isonicotinonitrile
CID 45080011
3-Pyridinecarbonitrile, 6-(1-hydroxyethyl)-(9CI)
CID 45085906

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[[2-[(1S)-1-hydroxyethyl]-5-methyl-4-pyridinyl]-(4-methoxy-4-methylpiperidin-1-yl)methylidene]-3-oxobutanenitrile?
The IUPAC name of (2E)-2-[[2-[(1S)-1-hydroxyethyl]-5-methyl-4-pyridinyl]-(4-methoxy-4-methylpiperidin-1-yl)methylidene]-3-oxobutanenitrile (CID 155019573) is (2E)-2-[[2-[(1S)-1-hydroxyethyl]-5-methyl-4-pyridinyl]-(4-methoxy-4-methylpiperidin-1-yl)methylidene]-3-oxobutanenitrile.
What is the SMILES notation for (2E)-2-[[2-[(1S)-1-hydroxyethyl]-5-methyl-4-pyridinyl]-(4-methoxy-4-methylpiperidin-1-yl)methylidene]-3-oxobutanenitrile?
The canonical SMILES for (2E)-2-[[2-[(1S)-1-hydroxyethyl]-5-methyl-4-pyridinyl]-(4-methoxy-4-methylpiperidin-1-yl)methylidene]-3-oxobutanenitrile is COC1(C)CCN(/C(=C(\C#N)C(C)=O)c2cc([C@H](C)O)ncc2C)CC1.
What is the InChIKey of (2E)-2-[[2-[(1S)-1-hydroxyethyl]-5-methyl-4-pyridinyl]-(4-methoxy-4-methylpiperidin-1-yl)methylidene]-3-oxobutanenitrile?
The InChIKey is SKGGSTHTWLORSX-UHHPSXQGSA-N. The full InChI is InChI=1S/C20H27N3O3/c1-13-12-22-18(15(3)25)10-16(13)19(17(11-21)14(2)24)23-8-6-20(4,26-5)7-9-23/h10,12,15,25H,6-9H2,1-5H3/b19-17+/t15-/m0/s1.
What are the key properties of (2E)-2-[[2-[(1S)-1-hydroxyethyl]-5-methyl-4-pyridinyl]-(4-methoxy-4-methylpiperidin-1-yl)methylidene]-3-oxobutanenitrile?
(2E)-2-[[2-[(1S)-1-hydroxyethyl]-5-methyl-4-pyridinyl]-(4-methoxy-4-methylpiperidin-1-yl)methylidene]-3-oxobutanenitrile has a molecular weight of 357.45 g/mol, XLogP of 2.77, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[[2-[(1S)-1-hydroxyethyl]-5-methyl-4-pyridinyl]-(4-methoxy-4-methylpiperidin-1-yl)methylidene]-3-oxobutanenitrile is sourced from PubChem (CID 155019573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).