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

C20H27N3O3 — CID 155019572

IUPAC(2E)-2-[[2-[(1R)-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-/m1/s1
InChIKeySKGGSTHTWLORSX-QFPXGYFVSA-N
MW357.45 g/mol
LogP2.77
Rot. Bonds5

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

(2E)-2-[[2-[(1R)-1-hydroxyethyl]-5-methyl-4-pyridinyl]-(4-methoxy-4-methylpiperidin-1-yl)methylidene]-3-oxobutanenitrile (PubChem CID 155019572) has the molecular formula C20H27N3O3 and a molecular weight of 357.45 g/mol. Its IUPAC name is (2E)-2-[[2-[(1R)-1-hydroxyethyl]-5-methyl-4-pyridinyl]-(4-methoxy-4-methylpiperidin-1-yl)methylidene]-3-oxobutanenitrile.

Molecular Properties

Compound Name(2E)-2-[[2-[(1R)-1-hydroxyethyl]-5-methyl-4-pyridinyl]-(4-methoxy-4-methylpiperidin-1-yl)methylidene]-3-oxobutanenitrile
PubChem CID155019572
Molecular FormulaC20H27N3O3
Molecular Weight357.45 g/mol
Exact Mass357.21
IUPAC Name(2E)-2-[[2-[(1R)-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-/m1/s1
InChIKeySKGGSTHTWLORSX-QFPXGYFVSA-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'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-[[2-[(1R)-1-hydroxyethyl]-5-methyl-4-pyridinyl]-(4-methoxy-4-methylpiperidin-1-yl)methylidene]-3-oxobutanenitrile?
The IUPAC name of (2E)-2-[[2-[(1R)-1-hydroxyethyl]-5-methyl-4-pyridinyl]-(4-methoxy-4-methylpiperidin-1-yl)methylidene]-3-oxobutanenitrile (CID 155019572) is (2E)-2-[[2-[(1R)-1-hydroxyethyl]-5-methyl-4-pyridinyl]-(4-methoxy-4-methylpiperidin-1-yl)methylidene]-3-oxobutanenitrile.
What is the SMILES notation for (2E)-2-[[2-[(1R)-1-hydroxyethyl]-5-methyl-4-pyridinyl]-(4-methoxy-4-methylpiperidin-1-yl)methylidene]-3-oxobutanenitrile?
The canonical SMILES for (2E)-2-[[2-[(1R)-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-[(1R)-1-hydroxyethyl]-5-methyl-4-pyridinyl]-(4-methoxy-4-methylpiperidin-1-yl)methylidene]-3-oxobutanenitrile?
The InChIKey is SKGGSTHTWLORSX-QFPXGYFVSA-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-/m1/s1.
What are the key properties of (2E)-2-[[2-[(1R)-1-hydroxyethyl]-5-methyl-4-pyridinyl]-(4-methoxy-4-methylpiperidin-1-yl)methylidene]-3-oxobutanenitrile?
(2E)-2-[[2-[(1R)-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-[(1R)-1-hydroxyethyl]-5-methyl-4-pyridinyl]-(4-methoxy-4-methylpiperidin-1-yl)methylidene]-3-oxobutanenitrile is sourced from PubChem (CID 155019572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).