4-(3-methoxypropyl)-6-[[(3R,5S)-5-nitroso-4-[4-(4-propan-2-yloxyphenoxy)phenyl]piperidin-3-yl]oxymethyl]-2,3-dihydro-1,4-benzoxazine

C33H41N3O6 — CID 143300166

About 4-(3-methoxypropyl)-6-[[(3R,5S)-5-nitroso-4-[4-(4-propan-2-yloxyphenoxy)phenyl]piperidin-3-yl]oxymethyl]-2,3-dihydro-1,4-benzoxazine

4-(3-methoxypropyl)-6-[[(3R,5S)-5-nitroso-4-[4-(4-propan-2-yloxyphenoxy)phenyl]piperidin-3-yl]oxymethyl]-2,3-dihydro-1,4-benzoxazine (PubChem CID 143300166) has the molecular formula C33H41N3O6 and a molecular weight of 575.71 g/mol. Its IUPAC name is 4-(3-methoxypropyl)-6-[[(3R,5S)-5-nitroso-4-[4-(4-propan-2-yloxyphenoxy)phenyl]piperidin-3-yl]oxymethyl]-2,3-dihydro-1,4-benzoxazine.

Molecular Properties

• Compound Name: 4-(3-methoxypropyl)-6-[[(3R,5S)-5-nitroso-4-[4-(4-propan-2-yloxyphenoxy)phenyl]piperidin-3-yl]oxymethyl]-2,3-dihydro-1,4-benzoxazine
• PubChem CID: 143300166
• Molecular Formula: C33H41N3O6
• Molecular Weight: 575.71 g/mol
• Exact Mass: 575.30
• IUPAC Name: 4-(3-methoxypropyl)-6-[[(3R,5S)-5-nitroso-4-[4-(4-propan-2-yloxyphenoxy)phenyl]piperidin-3-yl]oxymethyl]-2,3-dihydro-1,4-benzoxazine
• SMILES: COCCCN1CCOc2ccc(CO[C@H]3CNC[C@@H](N=O)C3c3ccc(Oc4ccc(OC(C)C)cc4)cc3)cc21
• InChI: InChI=1S/C33H41N3O6/c1-23(2)41-26-10-12-28(13-11-26)42-27-8-6-25(7-9-27)33-29(35-37)20-34-21-32(33)40-22-24-5-14-31-30(19-24)36(16-18-39-31)15-4-17-38-3/h5-14,19,23,29,32-34H,4,15-18,20-22H2,1-3H3/t29-,32+,33?/m1/s1
• InChIKey: SNHOLNLZYJHWFM-MXFRVZCSSA-N
• XLogP: 5.91
• TPSA: 90.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.71
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(3-methoxypropyl)-6-[[(3R,5S)-5-nitroso-4-[4-(4-propan-2-yloxyphenoxy)phenyl]piperidin-3-yl]oxymethyl]-2,3-dihydro-1,4-benzoxazine?

The IUPAC name of 4-(3-methoxypropyl)-6-[[(3R,5S)-5-nitroso-4-[4-(4-propan-2-yloxyphenoxy)phenyl]piperidin-3-yl]oxymethyl]-2,3-dihydro-1,4-benzoxazine (CID 143300166) is 4-(3-methoxypropyl)-6-[[(3R,5S)-5-nitroso-4-[4-(4-propan-2-yloxyphenoxy)phenyl]piperidin-3-yl]oxymethyl]-2,3-dihydro-1,4-benzoxazine.

What is the SMILES notation for 4-(3-methoxypropyl)-6-[[(3R,5S)-5-nitroso-4-[4-(4-propan-2-yloxyphenoxy)phenyl]piperidin-3-yl]oxymethyl]-2,3-dihydro-1,4-benzoxazine?

The canonical SMILES for 4-(3-methoxypropyl)-6-[[(3R,5S)-5-nitroso-4-[4-(4-propan-2-yloxyphenoxy)phenyl]piperidin-3-yl]oxymethyl]-2,3-dihydro-1,4-benzoxazine is COCCCN1CCOc2ccc(CO[C@H]3CNC[C@@H](N=O)C3c3ccc(Oc4ccc(OC(C)C)cc4)cc3)cc21.

What is the InChIKey of 4-(3-methoxypropyl)-6-[[(3R,5S)-5-nitroso-4-[4-(4-propan-2-yloxyphenoxy)phenyl]piperidin-3-yl]oxymethyl]-2,3-dihydro-1,4-benzoxazine?

The InChIKey is SNHOLNLZYJHWFM-MXFRVZCSSA-N. The full InChI is InChI=1S/C33H41N3O6/c1-23(2)41-26-10-12-28(13-11-26)42-27-8-6-25(7-9-27)33-29(35-37)20-34-21-32(33)40-22-24-5-14-31-30(19-24)36(16-18-39-31)15-4-17-38-3/h5-14,19,23,29,32-34H,4,15-18,20-22H2,1-3H3/t29-,32+,33?/m1/s1.

What are the key properties of 4-(3-methoxypropyl)-6-[[(3R,5S)-5-nitroso-4-[4-(4-propan-2-yloxyphenoxy)phenyl]piperidin-3-yl]oxymethyl]-2,3-dihydro-1,4-benzoxazine?

4-(3-methoxypropyl)-6-[[(3R,5S)-5-nitroso-4-[4-(4-propan-2-yloxyphenoxy)phenyl]piperidin-3-yl]oxymethyl]-2,3-dihydro-1,4-benzoxazine has a molecular weight of 575.71 g/mol, XLogP of 5.91, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3-methoxypropyl)-6-[[(3R,5S)-5-nitroso-4-[4-(4-propan-2-yloxyphenoxy)phenyl]piperidin-3-yl]oxymethyl]-2,3-dihydro-1,4-benzoxazine is sourced from PubChem (CID 143300166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).