[4-[5-(hydroxymethyl)-6-[(E)-prop-1-enyl]-1,2-dihydropyridin-2-yl]-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazin-6-yl]-piperidin-1-ylmethanone

C21H28N4O3 — CID 166886239

About [4-[5-(hydroxymethyl)-6-[(E)-prop-1-enyl]-1,2-dihydropyridin-2-yl]-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazin-6-yl]-piperidin-1-ylmethanone

[4-[5-(hydroxymethyl)-6-[(E)-prop-1-enyl]-1,2-dihydropyridin-2-yl]-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazin-6-yl]-piperidin-1-ylmethanone (PubChem CID 166886239) has the molecular formula C21H28N4O3 and a molecular weight of 384.48 g/mol. Its IUPAC name is [4-[5-(hydroxymethyl)-6-[(E)-prop-1-enyl]-1,2-dihydropyridin-2-yl]-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazin-6-yl]-piperidin-1-ylmethanone.

Molecular Properties

• Compound Name: [4-[5-(hydroxymethyl)-6-[(E)-prop-1-enyl]-1,2-dihydropyridin-2-yl]-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazin-6-yl]-piperidin-1-ylmethanone
• PubChem CID: 166886239
• Molecular Formula: C21H28N4O3
• Molecular Weight: 384.48 g/mol
• Exact Mass: 384.22
• IUPAC Name: [4-[5-(hydroxymethyl)-6-[(E)-prop-1-enyl]-1,2-dihydropyridin-2-yl]-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazin-6-yl]-piperidin-1-ylmethanone
• SMILES: C/C=C/C1=C(CO)C=CC(N2CCOc3cc(C(=O)N4CCCCC4)[nH]c32)N1
• InChI: InChI=1S/C21H28N4O3/c1-2-6-16-15(14-26)7-8-19(22-16)25-11-12-28-18-13-17(23-20(18)25)21(27)24-9-4-3-5-10-24/h2,6-8,13,19,22-23,26H,3-5,9-12,14H2,1H3/b6-2+
• InChIKey: WFOFYLCSYJAHIL-QHHAFSJGSA-N
• XLogP: 2.15
• TPSA: 80.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	384.48
LogP ≤ 5	2.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[5-(hydroxymethyl)-6-[(E)-prop-1-enyl]-1,2-dihydropyridin-2-yl]-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazin-6-yl]-piperidin-1-ylmethanone?

The IUPAC name of [4-[5-(hydroxymethyl)-6-[(E)-prop-1-enyl]-1,2-dihydropyridin-2-yl]-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazin-6-yl]-piperidin-1-ylmethanone (CID 166886239) is [4-[5-(hydroxymethyl)-6-[(E)-prop-1-enyl]-1,2-dihydropyridin-2-yl]-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazin-6-yl]-piperidin-1-ylmethanone.

What is the SMILES notation for [4-[5-(hydroxymethyl)-6-[(E)-prop-1-enyl]-1,2-dihydropyridin-2-yl]-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazin-6-yl]-piperidin-1-ylmethanone?

The canonical SMILES for [4-[5-(hydroxymethyl)-6-[(E)-prop-1-enyl]-1,2-dihydropyridin-2-yl]-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazin-6-yl]-piperidin-1-ylmethanone is C/C=C/C1=C(CO)C=CC(N2CCOc3cc(C(=O)N4CCCCC4)[nH]c32)N1.

What is the InChIKey of [4-[5-(hydroxymethyl)-6-[(E)-prop-1-enyl]-1,2-dihydropyridin-2-yl]-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazin-6-yl]-piperidin-1-ylmethanone?

The InChIKey is WFOFYLCSYJAHIL-QHHAFSJGSA-N. The full InChI is InChI=1S/C21H28N4O3/c1-2-6-16-15(14-26)7-8-19(22-16)25-11-12-28-18-13-17(23-20(18)25)21(27)24-9-4-3-5-10-24/h2,6-8,13,19,22-23,26H,3-5,9-12,14H2,1H3/b6-2+.

What are the key properties of [4-[5-(hydroxymethyl)-6-[(E)-prop-1-enyl]-1,2-dihydropyridin-2-yl]-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazin-6-yl]-piperidin-1-ylmethanone?

[4-[5-(hydroxymethyl)-6-[(E)-prop-1-enyl]-1,2-dihydropyridin-2-yl]-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazin-6-yl]-piperidin-1-ylmethanone has a molecular weight of 384.48 g/mol, XLogP of 2.15, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[5-(hydroxymethyl)-6-[(E)-prop-1-enyl]-1,2-dihydropyridin-2-yl]-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazin-6-yl]-piperidin-1-ylmethanone is sourced from PubChem (CID 166886239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).