6-[[(3R,4S,5S)-4-[4-(4-ethoxyphenoxy)phenyl]-5-nitrosopiperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine

C32H39N3O6 — CID 143300144

About 6-[[(3R,4S,5S)-4-[4-(4-ethoxyphenoxy)phenyl]-5-nitrosopiperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine

6-[[(3R,4S,5S)-4-[4-(4-ethoxyphenoxy)phenyl]-5-nitrosopiperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine (PubChem CID 143300144) has the molecular formula C32H39N3O6 and a molecular weight of 561.68 g/mol. Its IUPAC name is 6-[[(3R,4S,5S)-4-[4-(4-ethoxyphenoxy)phenyl]-5-nitrosopiperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine.

Molecular Properties

• Compound Name: 6-[[(3R,4S,5S)-4-[4-(4-ethoxyphenoxy)phenyl]-5-nitrosopiperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine
• PubChem CID: 143300144
• Molecular Formula: C32H39N3O6
• Molecular Weight: 561.68 g/mol
• Exact Mass: 561.28
• IUPAC Name: 6-[[(3R,4S,5S)-4-[4-(4-ethoxyphenoxy)phenyl]-5-nitrosopiperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine
• SMILES: CCOc1ccc(Oc2ccc([C@@H]3[C@@H](OCc4ccc5c(c4)N(CCCOC)CCO5)CNC[C@H]3N=O)cc2)cc1
• InChI: InChI=1S/C32H39N3O6/c1-3-38-25-10-12-27(13-11-25)41-26-8-6-24(7-9-26)32-28(34-36)20-33-21-31(32)40-22-23-5-14-30-29(19-23)35(16-18-39-30)15-4-17-37-2/h5-14,19,28,31-33H,3-4,15-18,20-22H2,1-2H3/t28-,31+,32+/m1/s1
• InChIKey: VJRKVHCMYUSCAN-DPFTZIENSA-N
• XLogP: 5.52
• TPSA: 90.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.68
LogP ≤ 5	5.52
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 6-[[(3R,4S,5S)-4-[4-(4-ethoxyphenoxy)phenyl]-5-nitrosopiperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine?

The IUPAC name of 6-[[(3R,4S,5S)-4-[4-(4-ethoxyphenoxy)phenyl]-5-nitrosopiperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine (CID 143300144) is 6-[[(3R,4S,5S)-4-[4-(4-ethoxyphenoxy)phenyl]-5-nitrosopiperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine.

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

The canonical SMILES for 6-[[(3R,4S,5S)-4-[4-(4-ethoxyphenoxy)phenyl]-5-nitrosopiperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine is CCOc1ccc(Oc2ccc([C@@H]3[C@@H](OCc4ccc5c(c4)N(CCCOC)CCO5)CNC[C@H]3N=O)cc2)cc1.

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

The InChIKey is VJRKVHCMYUSCAN-DPFTZIENSA-N. The full InChI is InChI=1S/C32H39N3O6/c1-3-38-25-10-12-27(13-11-25)41-26-8-6-24(7-9-26)32-28(34-36)20-33-21-31(32)40-22-23-5-14-30-29(19-23)35(16-18-39-30)15-4-17-37-2/h5-14,19,28,31-33H,3-4,15-18,20-22H2,1-2H3/t28-,31+,32+/m1/s1.

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

6-[[(3R,4S,5S)-4-[4-(4-ethoxyphenoxy)phenyl]-5-nitrosopiperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine has a molecular weight of 561.68 g/mol, XLogP of 5.52, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[(3R,4S,5S)-4-[4-(4-ethoxyphenoxy)phenyl]-5-nitrosopiperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine is sourced from PubChem (CID 143300144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).