3-[[(3R)-1-[(E)-but-2-enoyl]piperidin-3-yl]amino]-5-pyridin-4-yl-1H-pyridin-2-one

C19H22N4O2 — CID 118251369

About 3-[[(3R)-1-[(E)-but-2-enoyl]piperidin-3-yl]amino]-5-pyridin-4-yl-1H-pyridin-2-one

3-[[(3R)-1-[(E)-but-2-enoyl]piperidin-3-yl]amino]-5-pyridin-4-yl-1H-pyridin-2-one (PubChem CID 118251369) has the molecular formula C19H22N4O2 and a molecular weight of 338.41 g/mol. Its IUPAC name is 3-[[(3R)-1-[(E)-but-2-enoyl]piperidin-3-yl]amino]-5-pyridin-4-yl-1H-pyridin-2-one.

Molecular Properties

• Compound Name: 3-[[(3R)-1-[(E)-but-2-enoyl]piperidin-3-yl]amino]-5-pyridin-4-yl-1H-pyridin-2-one
• PubChem CID: 118251369
• Molecular Formula: C19H22N4O2
• Molecular Weight: 338.41 g/mol
• Exact Mass: 338.17
• IUPAC Name: 3-[[(3R)-1-[(E)-but-2-enoyl]piperidin-3-yl]amino]-5-pyridin-4-yl-1H-pyridin-2-one
• SMILES: C/C=C/C(=O)N1CCC[C@@H](Nc2cc(-c3ccncc3)c[nH]c2=O)C1
• InChI: InChI=1S/C19H22N4O2/c1-2-4-18(24)23-10-3-5-16(13-23)22-17-11-15(12-21-19(17)25)14-6-8-20-9-7-14/h2,4,6-9,11-12,16,22H,3,5,10,13H2,1H3,(H,21,25)/b4-2+/t16-/m1/s1
• InChIKey: BRPBAKLKOUCGMD-WPTTZPOMSA-N
• XLogP: 2.42
• TPSA: 78.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	338.41
LogP ≤ 5	2.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[(3R)-1-[(E)-but-2-enoyl]piperidin-3-yl]amino]-5-pyridin-4-yl-1H-pyridin-2-one?

The IUPAC name of 3-[[(3R)-1-[(E)-but-2-enoyl]piperidin-3-yl]amino]-5-pyridin-4-yl-1H-pyridin-2-one (CID 118251369) is 3-[[(3R)-1-[(E)-but-2-enoyl]piperidin-3-yl]amino]-5-pyridin-4-yl-1H-pyridin-2-one.

What is the SMILES notation for 3-[[(3R)-1-[(E)-but-2-enoyl]piperidin-3-yl]amino]-5-pyridin-4-yl-1H-pyridin-2-one?

The canonical SMILES for 3-[[(3R)-1-[(E)-but-2-enoyl]piperidin-3-yl]amino]-5-pyridin-4-yl-1H-pyridin-2-one is C/C=C/C(=O)N1CCC[C@@H](Nc2cc(-c3ccncc3)c[nH]c2=O)C1.

What is the InChIKey of 3-[[(3R)-1-[(E)-but-2-enoyl]piperidin-3-yl]amino]-5-pyridin-4-yl-1H-pyridin-2-one?

The InChIKey is BRPBAKLKOUCGMD-WPTTZPOMSA-N. The full InChI is InChI=1S/C19H22N4O2/c1-2-4-18(24)23-10-3-5-16(13-23)22-17-11-15(12-21-19(17)25)14-6-8-20-9-7-14/h2,4,6-9,11-12,16,22H,3,5,10,13H2,1H3,(H,21,25)/b4-2+/t16-/m1/s1.

What are the key properties of 3-[[(3R)-1-[(E)-but-2-enoyl]piperidin-3-yl]amino]-5-pyridin-4-yl-1H-pyridin-2-one?

3-[[(3R)-1-[(E)-but-2-enoyl]piperidin-3-yl]amino]-5-pyridin-4-yl-1H-pyridin-2-one has a molecular weight of 338.41 g/mol, XLogP of 2.42, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(3R)-1-[(E)-but-2-enoyl]piperidin-3-yl]amino]-5-pyridin-4-yl-1H-pyridin-2-one is sourced from PubChem (CID 118251369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).