N-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3,6-dihydro-2H-pyran-3-yl]pyridine-4-carboxamide

C24H28N4O4 — CID 54639147

About N-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3,6-dihydro-2H-pyran-3-yl]pyridine-4-carboxamide

N-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3,6-dihydro-2H-pyran-3-yl]pyridine-4-carboxamide (PubChem CID 54639147) has the molecular formula C24H28N4O4 and a molecular weight of 436.51 g/mol. Its IUPAC name is N-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3,6-dihydro-2H-pyran-3-yl]pyridine-4-carboxamide.

Molecular Properties

• Compound Name: N-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3,6-dihydro-2H-pyran-3-yl]pyridine-4-carboxamide
• PubChem CID: 54639147
• Molecular Formula: C24H28N4O4
• Molecular Weight: 436.51 g/mol
• Exact Mass: 436.21
• IUPAC Name: N-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3,6-dihydro-2H-pyran-3-yl]pyridine-4-carboxamide
• SMILES: O=C(N[C@H]1C=C[C@@H](CC(=O)N2CCN(c3ccccc3)CC2)O[C@@H]1CO)c1ccncc1
• InChI: InChI=1S/C24H28N4O4/c29-17-22-21(26-24(31)18-8-10-25-11-9-18)7-6-20(32-22)16-23(30)28-14-12-27(13-15-28)19-4-2-1-3-5-19/h1-11,20-22,29H,12-17H2,(H,26,31)/t20-,21-,22+/m0/s1
• InChIKey: BQXPJFPCKYJDQK-FDFHNCONSA-N
• XLogP: 1.23
• TPSA: 95.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	436.51
LogP ≤ 5	1.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3,6-dihydro-2H-pyran-3-yl]pyridine-4-carboxamide?

The IUPAC name of N-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3,6-dihydro-2H-pyran-3-yl]pyridine-4-carboxamide (CID 54639147) is N-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3,6-dihydro-2H-pyran-3-yl]pyridine-4-carboxamide.

What is the SMILES notation for N-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3,6-dihydro-2H-pyran-3-yl]pyridine-4-carboxamide?

The canonical SMILES for N-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3,6-dihydro-2H-pyran-3-yl]pyridine-4-carboxamide is O=C(N[C@H]1C=C[C@@H](CC(=O)N2CCN(c3ccccc3)CC2)O[C@@H]1CO)c1ccncc1.

What is the InChIKey of N-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3,6-dihydro-2H-pyran-3-yl]pyridine-4-carboxamide?

The InChIKey is BQXPJFPCKYJDQK-FDFHNCONSA-N. The full InChI is InChI=1S/C24H28N4O4/c29-17-22-21(26-24(31)18-8-10-25-11-9-18)7-6-20(32-22)16-23(30)28-14-12-27(13-15-28)19-4-2-1-3-5-19/h1-11,20-22,29H,12-17H2,(H,26,31)/t20-,21-,22+/m0/s1.

What are the key properties of N-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3,6-dihydro-2H-pyran-3-yl]pyridine-4-carboxamide?

N-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3,6-dihydro-2H-pyran-3-yl]pyridine-4-carboxamide has a molecular weight of 436.51 g/mol, XLogP of 1.23, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3,6-dihydro-2H-pyran-3-yl]pyridine-4-carboxamide is sourced from PubChem (CID 54639147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).