1-[1-[4-(2,5-dimethyl-2,5-dihydropyrrole-1-carbonyl)-2-nitrophenyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one

C26H28N4O5 — CID 22644668

About 1-[1-[4-(2,5-dimethyl-2,5-dihydropyrrole-1-carbonyl)-2-nitrophenyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one

1-[1-[4-(2,5-dimethyl-2,5-dihydropyrrole-1-carbonyl)-2-nitrophenyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one (PubChem CID 22644668) has the molecular formula C26H28N4O5 and a molecular weight of 476.53 g/mol. Its IUPAC name is 1-[1-[4-(2,5-dimethyl-2,5-dihydropyrrole-1-carbonyl)-2-nitrophenyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one.

Molecular Properties

• Compound Name: 1-[1-[4-(2,5-dimethyl-2,5-dihydropyrrole-1-carbonyl)-2-nitrophenyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one
• PubChem CID: 22644668
• Molecular Formula: C26H28N4O5
• Molecular Weight: 476.53 g/mol
• Exact Mass: 476.21
• IUPAC Name: 1-[1-[4-(2,5-dimethyl-2,5-dihydropyrrole-1-carbonyl)-2-nitrophenyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one
• SMILES: CC1C=CC(C)N1C(=O)c1ccc(N2CCC(N3C(=O)OCc4ccccc43)CC2)c([N+](=O)[O-])c1
• InChI: InChI=1S/C26H28N4O5/c1-17-7-8-18(2)28(17)25(31)19-9-10-23(24(15-19)30(33)34)27-13-11-21(12-14-27)29-22-6-4-3-5-20(22)16-35-26(29)32/h3-10,15,17-18,21H,11-14,16H2,1-2H3
• InChIKey: JTKDEUZTIYTXKG-UHFFFAOYSA-N
• XLogP: 4.51
• TPSA: 96.23 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.53
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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-[4-(2,5-dimethyl-2,5-dihydropyrrole-1-carbonyl)-2-nitrophenyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one?

The IUPAC name of 1-[1-[4-(2,5-dimethyl-2,5-dihydropyrrole-1-carbonyl)-2-nitrophenyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one (CID 22644668) is 1-[1-[4-(2,5-dimethyl-2,5-dihydropyrrole-1-carbonyl)-2-nitrophenyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one.

What is the SMILES notation for 1-[1-[4-(2,5-dimethyl-2,5-dihydropyrrole-1-carbonyl)-2-nitrophenyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one?

The canonical SMILES for 1-[1-[4-(2,5-dimethyl-2,5-dihydropyrrole-1-carbonyl)-2-nitrophenyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one is CC1C=CC(C)N1C(=O)c1ccc(N2CCC(N3C(=O)OCc4ccccc43)CC2)c([N+](=O)[O-])c1.

What is the InChIKey of 1-[1-[4-(2,5-dimethyl-2,5-dihydropyrrole-1-carbonyl)-2-nitrophenyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one?

The InChIKey is JTKDEUZTIYTXKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O5/c1-17-7-8-18(2)28(17)25(31)19-9-10-23(24(15-19)30(33)34)27-13-11-21(12-14-27)29-22-6-4-3-5-20(22)16-35-26(29)32/h3-10,15,17-18,21H,11-14,16H2,1-2H3.

What are the key properties of 1-[1-[4-(2,5-dimethyl-2,5-dihydropyrrole-1-carbonyl)-2-nitrophenyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one?

1-[1-[4-(2,5-dimethyl-2,5-dihydropyrrole-1-carbonyl)-2-nitrophenyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one has a molecular weight of 476.53 g/mol, XLogP of 4.51, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[4-(2,5-dimethyl-2,5-dihydropyrrole-1-carbonyl)-2-nitrophenyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one is sourced from PubChem (CID 22644668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).