1-[1-[2-methoxy-4-[1-[(2-methyl-1-oxidopyridin-1-ium-3-yl)methyl]piperidin-4-yl]oxybenzoyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one;hydrochloride

C33H39ClN4O6 — CID 157010696

About 1-[1-[2-methoxy-4-[1-[(2-methyl-1-oxidopyridin-1-ium-3-yl)methyl]piperidin-4-yl]oxybenzoyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one;hydrochloride

1-[1-[2-methoxy-4-[1-[(2-methyl-1-oxidopyridin-1-ium-3-yl)methyl]piperidin-4-yl]oxybenzoyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one;hydrochloride (PubChem CID 157010696) has the molecular formula C33H39ClN4O6 and a molecular weight of 623.15 g/mol. Its IUPAC name is 1-[1-[2-methoxy-4-[1-[(2-methyl-1-oxidopyridin-1-ium-3-yl)methyl]piperidin-4-yl]oxybenzoyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one;hydrochloride.

Molecular Properties

• Compound Name: 1-[1-[2-methoxy-4-[1-[(2-methyl-1-oxidopyridin-1-ium-3-yl)methyl]piperidin-4-yl]oxybenzoyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one;hydrochloride
• PubChem CID: 157010696
• Molecular Formula: C33H39ClN4O6
• Molecular Weight: 623.15 g/mol
• Exact Mass: 622.26
• IUPAC Name: 1-[1-[2-methoxy-4-[1-[(2-methyl-1-oxidopyridin-1-ium-3-yl)methyl]piperidin-4-yl]oxybenzoyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one;hydrochloride
• SMILES: COc1cc(OC2CCN(Cc3ccc[n+]([O-])c3C)CC2)ccc1C(=O)N1CCC(N2C(=O)OCc3ccccc32)CC1.Cl
• InChI: InChI=1S/C33H38N4O6.ClH/c1-23-24(7-5-15-36(23)40)21-34-16-13-27(14-17-34)43-28-9-10-29(31(20-28)41-2)32(38)35-18-11-26(12-19-35)37-30-8-4-3-6-25(30)22-42-33(37)39;/h3-10,15,20,26-27H,11-14,16-19,21-22H2,1-2H3;1H
• InChIKey: HQSFDYYFWNZCKY-UHFFFAOYSA-N
• XLogP: 4.86
• TPSA: 98.49 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	623.15
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-methoxy-4-[1-[(2-methyl-1-oxidopyridin-1-ium-3-yl)methyl]piperidin-4-yl]oxybenzoyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one;hydrochloride?

The IUPAC name of 1-[1-[2-methoxy-4-[1-[(2-methyl-1-oxidopyridin-1-ium-3-yl)methyl]piperidin-4-yl]oxybenzoyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one;hydrochloride (CID 157010696) is 1-[1-[2-methoxy-4-[1-[(2-methyl-1-oxidopyridin-1-ium-3-yl)methyl]piperidin-4-yl]oxybenzoyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one;hydrochloride.

What is the SMILES notation for 1-[1-[2-methoxy-4-[1-[(2-methyl-1-oxidopyridin-1-ium-3-yl)methyl]piperidin-4-yl]oxybenzoyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one;hydrochloride?

The canonical SMILES for 1-[1-[2-methoxy-4-[1-[(2-methyl-1-oxidopyridin-1-ium-3-yl)methyl]piperidin-4-yl]oxybenzoyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one;hydrochloride is COc1cc(OC2CCN(Cc3ccc[n+]([O-])c3C)CC2)ccc1C(=O)N1CCC(N2C(=O)OCc3ccccc32)CC1.Cl.

What is the InChIKey of 1-[1-[2-methoxy-4-[1-[(2-methyl-1-oxidopyridin-1-ium-3-yl)methyl]piperidin-4-yl]oxybenzoyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one;hydrochloride?

The InChIKey is HQSFDYYFWNZCKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N4O6.ClH/c1-23-24(7-5-15-36(23)40)21-34-16-13-27(14-17-34)43-28-9-10-29(31(20-28)41-2)32(38)35-18-11-26(12-19-35)37-30-8-4-3-6-25(30)22-42-33(37)39;/h3-10,15,20,26-27H,11-14,16-19,21-22H2,1-2H3;1H.

What are the key properties of 1-[1-[2-methoxy-4-[1-[(2-methyl-1-oxidopyridin-1-ium-3-yl)methyl]piperidin-4-yl]oxybenzoyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one;hydrochloride?

1-[1-[2-methoxy-4-[1-[(2-methyl-1-oxidopyridin-1-ium-3-yl)methyl]piperidin-4-yl]oxybenzoyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one;hydrochloride has a molecular weight of 623.15 g/mol, XLogP of 4.86, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[2-methoxy-4-[1-[(2-methyl-1-oxidopyridin-1-ium-3-yl)methyl]piperidin-4-yl]oxybenzoyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one;hydrochloride is sourced from PubChem (CID 157010696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).