1-[1-[2-nitro-4-(4-pyridin-2-ylpiperazine-1-carbonyl)phenyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one

C29H30N6O5 — CID 10302462

About 1-[1-[2-nitro-4-(4-pyridin-2-ylpiperazine-1-carbonyl)phenyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one

1-[1-[2-nitro-4-(4-pyridin-2-ylpiperazine-1-carbonyl)phenyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one (PubChem CID 10302462) has the molecular formula C29H30N6O5 and a molecular weight of 542.60 g/mol. Its IUPAC name is 1-[1-[2-nitro-4-(4-pyridin-2-ylpiperazine-1-carbonyl)phenyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one.

Molecular Properties

• Compound Name: 1-[1-[2-nitro-4-(4-pyridin-2-ylpiperazine-1-carbonyl)phenyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one
• PubChem CID: 10302462
• Molecular Formula: C29H30N6O5
• Molecular Weight: 542.60 g/mol
• Exact Mass: 542.23
• IUPAC Name: 1-[1-[2-nitro-4-(4-pyridin-2-ylpiperazine-1-carbonyl)phenyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one
• SMILES: O=C(c1ccc(N2CCC(N3C(=O)OCc4ccccc43)CC2)c([N+](=O)[O-])c1)N1CCN(c2ccccn2)CC1
• InChI: InChI=1S/C29H30N6O5/c36-28(33-17-15-32(16-18-33)27-7-3-4-12-30-27)21-8-9-25(26(19-21)35(38)39)31-13-10-23(11-14-31)34-24-6-2-1-5-22(24)20-40-29(34)37/h1-9,12,19,23H,10-11,13-18,20H2
• InChIKey: FEARYEFDGXLQEB-UHFFFAOYSA-N
• XLogP: 4.08
• TPSA: 112.36 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.60
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-nitro-4-(4-pyridin-2-ylpiperazine-1-carbonyl)phenyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one?

The IUPAC name of 1-[1-[2-nitro-4-(4-pyridin-2-ylpiperazine-1-carbonyl)phenyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one (CID 10302462) is 1-[1-[2-nitro-4-(4-pyridin-2-ylpiperazine-1-carbonyl)phenyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one.

What is the SMILES notation for 1-[1-[2-nitro-4-(4-pyridin-2-ylpiperazine-1-carbonyl)phenyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one?

The canonical SMILES for 1-[1-[2-nitro-4-(4-pyridin-2-ylpiperazine-1-carbonyl)phenyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one is O=C(c1ccc(N2CCC(N3C(=O)OCc4ccccc43)CC2)c([N+](=O)[O-])c1)N1CCN(c2ccccn2)CC1.

What is the InChIKey of 1-[1-[2-nitro-4-(4-pyridin-2-ylpiperazine-1-carbonyl)phenyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one?

The InChIKey is FEARYEFDGXLQEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N6O5/c36-28(33-17-15-32(16-18-33)27-7-3-4-12-30-27)21-8-9-25(26(19-21)35(38)39)31-13-10-23(11-14-31)34-24-6-2-1-5-22(24)20-40-29(34)37/h1-9,12,19,23H,10-11,13-18,20H2.

What are the key properties of 1-[1-[2-nitro-4-(4-pyridin-2-ylpiperazine-1-carbonyl)phenyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one?

1-[1-[2-nitro-4-(4-pyridin-2-ylpiperazine-1-carbonyl)phenyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one has a molecular weight of 542.60 g/mol, XLogP of 4.08, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[2-nitro-4-(4-pyridin-2-ylpiperazine-1-carbonyl)phenyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one is sourced from PubChem (CID 10302462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).