hydroxy-[2-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-5-(3-phenylpropylcarbamoyl)phenyl]azanium

C29H33N4O4+ — CID 142069775

About hydroxy-[2-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-5-(3-phenylpropylcarbamoyl)phenyl]azanium

hydroxy-[2-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-5-(3-phenylpropylcarbamoyl)phenyl]azanium (PubChem CID 142069775) has the molecular formula C29H33N4O4+ and a molecular weight of 501.61 g/mol. Its IUPAC name is hydroxy-[2-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-5-(3-phenylpropylcarbamoyl)phenyl]azanium.

Molecular Properties

• Compound Name: hydroxy-[2-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-5-(3-phenylpropylcarbamoyl)phenyl]azanium
• PubChem CID: 142069775
• Molecular Formula: C29H33N4O4+
• Molecular Weight: 501.61 g/mol
• Exact Mass: 501.25
• IUPAC Name: hydroxy-[2-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-5-(3-phenylpropylcarbamoyl)phenyl]azanium
• SMILES: O=C(NCCCc1ccccc1)c1ccc(N2CCC(N3C(=O)OCc4ccccc43)CC2)c([NH2+]O)c1
• InChI: InChI=1S/C29H32N4O4/c34-28(30-16-6-9-21-7-2-1-3-8-21)22-12-13-27(25(19-22)31-36)32-17-14-24(15-18-32)33-26-11-5-4-10-23(26)20-37-29(33)35/h1-5,7-8,10-13,19,24,31,36H,6,9,14-18,20H2,(H,30,34)/p+1
• InChIKey: ILZASZBIWGUTTF-UHFFFAOYSA-O
• XLogP: 3.76
• TPSA: 98.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.61
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of hydroxy-[2-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-5-(3-phenylpropylcarbamoyl)phenyl]azanium?

The IUPAC name of hydroxy-[2-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-5-(3-phenylpropylcarbamoyl)phenyl]azanium (CID 142069775) is hydroxy-[2-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-5-(3-phenylpropylcarbamoyl)phenyl]azanium.

What is the SMILES notation for hydroxy-[2-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-5-(3-phenylpropylcarbamoyl)phenyl]azanium?

The canonical SMILES for hydroxy-[2-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-5-(3-phenylpropylcarbamoyl)phenyl]azanium is O=C(NCCCc1ccccc1)c1ccc(N2CCC(N3C(=O)OCc4ccccc43)CC2)c([NH2+]O)c1.

What is the InChIKey of hydroxy-[2-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-5-(3-phenylpropylcarbamoyl)phenyl]azanium?

The InChIKey is ILZASZBIWGUTTF-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H32N4O4/c34-28(30-16-6-9-21-7-2-1-3-8-21)22-12-13-27(25(19-22)31-36)32-17-14-24(15-18-32)33-26-11-5-4-10-23(26)20-37-29(33)35/h1-5,7-8,10-13,19,24,31,36H,6,9,14-18,20H2,(H,30,34)/p+1.

What are the key properties of hydroxy-[2-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-5-(3-phenylpropylcarbamoyl)phenyl]azanium?

hydroxy-[2-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-5-(3-phenylpropylcarbamoyl)phenyl]azanium has a molecular weight of 501.61 g/mol, XLogP of 3.76, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for hydroxy-[2-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-5-(3-phenylpropylcarbamoyl)phenyl]azanium is sourced from PubChem (CID 142069775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).