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

C28H40N4O3 — CID 138518553

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

(2E)-2-[(4-methoxy-4-methylpiperidin-1-yl)-[5-methyl-2-[4-(1-methylpiperidin-4-yl)butanoyl]-4-pyridinyl]methylidene]-3-oxobutanenitrile (PubChem CID 138518553) has the molecular formula C28H40N4O3 and a molecular weight of 480.65 g/mol. Its IUPAC name is (2E)-2-[(4-methoxy-4-methylpiperidin-1-yl)-[5-methyl-2-[4-(1-methylpiperidin-4-yl)butanoyl]-4-pyridinyl]methylidene]-3-oxobutanenitrile.

Molecular Properties

• Compound Name: (2E)-2-[(4-methoxy-4-methylpiperidin-1-yl)-[5-methyl-2-[4-(1-methylpiperidin-4-yl)butanoyl]-4-pyridinyl]methylidene]-3-oxobutanenitrile
• PubChem CID: 138518553
• Molecular Formula: C28H40N4O3
• Molecular Weight: 480.65 g/mol
• Exact Mass: 480.31
• IUPAC Name: (2E)-2-[(4-methoxy-4-methylpiperidin-1-yl)-[5-methyl-2-[4-(1-methylpiperidin-4-yl)butanoyl]-4-pyridinyl]methylidene]-3-oxobutanenitrile
• SMILES: COC1(C)CCN(/C(=C(\C#N)C(C)=O)c2cc(C(=O)CCCC3CCN(C)CC3)ncc2C)CC1
• InChI: InChI=1S/C28H40N4O3/c1-20-19-30-25(26(34)8-6-7-22-9-13-31(4)14-10-22)17-23(20)27(24(18-29)21(2)33)32-15-11-28(3,35-5)12-16-32/h17,19,22H,6-16H2,1-5H3/b27-24+
• InChIKey: JJBGRTXFWGYMDO-SOYKGTTHSA-N
• XLogP: 4.41
• TPSA: 86.53 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.65
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(4-methoxy-4-methylpiperidin-1-yl)-[5-methyl-2-[4-(1-methylpiperidin-4-yl)butanoyl]-4-pyridinyl]methylidene]-3-oxobutanenitrile?

The IUPAC name of (2E)-2-[(4-methoxy-4-methylpiperidin-1-yl)-[5-methyl-2-[4-(1-methylpiperidin-4-yl)butanoyl]-4-pyridinyl]methylidene]-3-oxobutanenitrile (CID 138518553) is (2E)-2-[(4-methoxy-4-methylpiperidin-1-yl)-[5-methyl-2-[4-(1-methylpiperidin-4-yl)butanoyl]-4-pyridinyl]methylidene]-3-oxobutanenitrile.

What is the SMILES notation for (2E)-2-[(4-methoxy-4-methylpiperidin-1-yl)-[5-methyl-2-[4-(1-methylpiperidin-4-yl)butanoyl]-4-pyridinyl]methylidene]-3-oxobutanenitrile?

The canonical SMILES for (2E)-2-[(4-methoxy-4-methylpiperidin-1-yl)-[5-methyl-2-[4-(1-methylpiperidin-4-yl)butanoyl]-4-pyridinyl]methylidene]-3-oxobutanenitrile is COC1(C)CCN(/C(=C(\C#N)C(C)=O)c2cc(C(=O)CCCC3CCN(C)CC3)ncc2C)CC1.

What is the InChIKey of (2E)-2-[(4-methoxy-4-methylpiperidin-1-yl)-[5-methyl-2-[4-(1-methylpiperidin-4-yl)butanoyl]-4-pyridinyl]methylidene]-3-oxobutanenitrile?

The InChIKey is JJBGRTXFWGYMDO-SOYKGTTHSA-N. The full InChI is InChI=1S/C28H40N4O3/c1-20-19-30-25(26(34)8-6-7-22-9-13-31(4)14-10-22)17-23(20)27(24(18-29)21(2)33)32-15-11-28(3,35-5)12-16-32/h17,19,22H,6-16H2,1-5H3/b27-24+.

What are the key properties of (2E)-2-[(4-methoxy-4-methylpiperidin-1-yl)-[5-methyl-2-[4-(1-methylpiperidin-4-yl)butanoyl]-4-pyridinyl]methylidene]-3-oxobutanenitrile?

(2E)-2-[(4-methoxy-4-methylpiperidin-1-yl)-[5-methyl-2-[4-(1-methylpiperidin-4-yl)butanoyl]-4-pyridinyl]methylidene]-3-oxobutanenitrile has a molecular weight of 480.65 g/mol, XLogP of 4.41, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-[(4-methoxy-4-methylpiperidin-1-yl)-[5-methyl-2-[4-(1-methylpiperidin-4-yl)butanoyl]-4-pyridinyl]methylidene]-3-oxobutanenitrile is sourced from PubChem (CID 138518553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).