5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-4-[4-(1-oxidopyridin-1-ium-3-yl)oxyphenyl]piperidin-3-ol

C29H35N3O6 — CID 68574590

About 5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-4-[4-(1-oxidopyridin-1-ium-3-yl)oxyphenyl]piperidin-3-ol

5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-4-[4-(1-oxidopyridin-1-ium-3-yl)oxyphenyl]piperidin-3-ol (PubChem CID 68574590) has the molecular formula C29H35N3O6 and a molecular weight of 521.61 g/mol. Its IUPAC name is 5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-4-[4-(1-oxidopyridin-1-ium-3-yl)oxyphenyl]piperidin-3-ol.

Molecular Properties

• Compound Name: 5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-4-[4-(1-oxidopyridin-1-ium-3-yl)oxyphenyl]piperidin-3-ol
• PubChem CID: 68574590
• Molecular Formula: C29H35N3O6
• Molecular Weight: 521.61 g/mol
• Exact Mass: 521.25
• IUPAC Name: 5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-4-[4-(1-oxidopyridin-1-ium-3-yl)oxyphenyl]piperidin-3-ol
• SMILES: COCCCN1CCOc2ccc(COC3CNCC(O)C3c3ccc(Oc4ccc[n+]([O-])c4)cc3)cc21
• InChI: InChI=1S/C29H35N3O6/c1-35-14-3-11-31-13-15-36-27-10-5-21(16-25(27)31)20-37-28-18-30-17-26(33)29(28)22-6-8-23(9-7-22)38-24-4-2-12-32(34)19-24/h2,4-10,12,16,19,26,28-30,33H,3,11,13-15,17-18,20H2,1H3
• InChIKey: KPFFCWZNQDDSDY-UHFFFAOYSA-N
• XLogP: 2.98
• TPSA: 99.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.61
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-4-[4-(1-oxidopyridin-1-ium-3-yl)oxyphenyl]piperidin-3-ol?

The IUPAC name of 5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-4-[4-(1-oxidopyridin-1-ium-3-yl)oxyphenyl]piperidin-3-ol (CID 68574590) is 5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-4-[4-(1-oxidopyridin-1-ium-3-yl)oxyphenyl]piperidin-3-ol.

What is the SMILES notation for 5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-4-[4-(1-oxidopyridin-1-ium-3-yl)oxyphenyl]piperidin-3-ol?

The canonical SMILES for 5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-4-[4-(1-oxidopyridin-1-ium-3-yl)oxyphenyl]piperidin-3-ol is COCCCN1CCOc2ccc(COC3CNCC(O)C3c3ccc(Oc4ccc[n+]([O-])c4)cc3)cc21.

What is the InChIKey of 5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-4-[4-(1-oxidopyridin-1-ium-3-yl)oxyphenyl]piperidin-3-ol?

The InChIKey is KPFFCWZNQDDSDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N3O6/c1-35-14-3-11-31-13-15-36-27-10-5-21(16-25(27)31)20-37-28-18-30-17-26(33)29(28)22-6-8-23(9-7-22)38-24-4-2-12-32(34)19-24/h2,4-10,12,16,19,26,28-30,33H,3,11,13-15,17-18,20H2,1H3.

What are the key properties of 5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-4-[4-(1-oxidopyridin-1-ium-3-yl)oxyphenyl]piperidin-3-ol?

5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-4-[4-(1-oxidopyridin-1-ium-3-yl)oxyphenyl]piperidin-3-ol has a molecular weight of 521.61 g/mol, XLogP of 2.98, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-4-[4-(1-oxidopyridin-1-ium-3-yl)oxyphenyl]piperidin-3-ol is sourced from PubChem (CID 68574590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).