N-(1-benzylpiperidin-4-yl)-2-[(Z)-2-hydroxy-2-(4-methoxyphenyl)ethenyl]-3-oxo-4H-quinoxaline-6-carboxamide

C30H30N4O4 — CID 135949211

About N-(1-benzylpiperidin-4-yl)-2-[(Z)-2-hydroxy-2-(4-methoxyphenyl)ethenyl]-3-oxo-4H-quinoxaline-6-carboxamide

N-(1-benzylpiperidin-4-yl)-2-[(Z)-2-hydroxy-2-(4-methoxyphenyl)ethenyl]-3-oxo-4H-quinoxaline-6-carboxamide (PubChem CID 135949211) has the molecular formula C30H30N4O4 and a molecular weight of 510.59 g/mol. Its IUPAC name is N-(1-benzylpiperidin-4-yl)-2-[(Z)-2-hydroxy-2-(4-methoxyphenyl)ethenyl]-3-oxo-4H-quinoxaline-6-carboxamide.

Molecular Properties

• Compound Name: N-(1-benzylpiperidin-4-yl)-2-[(Z)-2-hydroxy-2-(4-methoxyphenyl)ethenyl]-3-oxo-4H-quinoxaline-6-carboxamide
• PubChem CID: 135949211
• Molecular Formula: C30H30N4O4
• Molecular Weight: 510.59 g/mol
• Exact Mass: 510.23
• IUPAC Name: N-(1-benzylpiperidin-4-yl)-2-[(Z)-2-hydroxy-2-(4-methoxyphenyl)ethenyl]-3-oxo-4H-quinoxaline-6-carboxamide
• SMILES: COc1ccc(/C(O)=C/c2nc3ccc(C(=O)NC4CCN(Cc5ccccc5)CC4)cc3[nH]c2=O)cc1
• InChI: InChI=1S/C30H30N4O4/c1-38-24-10-7-21(8-11-24)28(35)18-27-30(37)33-26-17-22(9-12-25(26)32-27)29(36)31-23-13-15-34(16-14-23)19-20-5-3-2-4-6-20/h2-12,17-18,23,35H,13-16,19H2,1H3,(H,31,36)(H,33,37)/b28-18-
• InChIKey: ABZGESHVWROAIK-VEILYXNESA-N
• XLogP: 4.38
• TPSA: 107.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.59
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(1-benzylpiperidin-4-yl)-2-[(Z)-2-hydroxy-2-(4-methoxyphenyl)ethenyl]-3-oxo-4H-quinoxaline-6-carboxamide?

The IUPAC name of N-(1-benzylpiperidin-4-yl)-2-[(Z)-2-hydroxy-2-(4-methoxyphenyl)ethenyl]-3-oxo-4H-quinoxaline-6-carboxamide (CID 135949211) is N-(1-benzylpiperidin-4-yl)-2-[(Z)-2-hydroxy-2-(4-methoxyphenyl)ethenyl]-3-oxo-4H-quinoxaline-6-carboxamide.

What is the SMILES notation for N-(1-benzylpiperidin-4-yl)-2-[(Z)-2-hydroxy-2-(4-methoxyphenyl)ethenyl]-3-oxo-4H-quinoxaline-6-carboxamide?

The canonical SMILES for N-(1-benzylpiperidin-4-yl)-2-[(Z)-2-hydroxy-2-(4-methoxyphenyl)ethenyl]-3-oxo-4H-quinoxaline-6-carboxamide is COc1ccc(/C(O)=C/c2nc3ccc(C(=O)NC4CCN(Cc5ccccc5)CC4)cc3[nH]c2=O)cc1.

What is the InChIKey of N-(1-benzylpiperidin-4-yl)-2-[(Z)-2-hydroxy-2-(4-methoxyphenyl)ethenyl]-3-oxo-4H-quinoxaline-6-carboxamide?

The InChIKey is ABZGESHVWROAIK-VEILYXNESA-N. The full InChI is InChI=1S/C30H30N4O4/c1-38-24-10-7-21(8-11-24)28(35)18-27-30(37)33-26-17-22(9-12-25(26)32-27)29(36)31-23-13-15-34(16-14-23)19-20-5-3-2-4-6-20/h2-12,17-18,23,35H,13-16,19H2,1H3,(H,31,36)(H,33,37)/b28-18-.

What are the key properties of N-(1-benzylpiperidin-4-yl)-2-[(Z)-2-hydroxy-2-(4-methoxyphenyl)ethenyl]-3-oxo-4H-quinoxaline-6-carboxamide?

N-(1-benzylpiperidin-4-yl)-2-[(Z)-2-hydroxy-2-(4-methoxyphenyl)ethenyl]-3-oxo-4H-quinoxaline-6-carboxamide has a molecular weight of 510.59 g/mol, XLogP of 4.38, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-benzylpiperidin-4-yl)-2-[(Z)-2-hydroxy-2-(4-methoxyphenyl)ethenyl]-3-oxo-4H-quinoxaline-6-carboxamide is sourced from PubChem (CID 135949211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).