10-[3-[[(2S,3R)-3-(4-octylphenyl)pyrrolidin-2-yl]methoxy]propyl]phenoxazine

C34H44N2O2 — CID 155527739

About 10-[3-[[(2S,3R)-3-(4-octylphenyl)pyrrolidin-2-yl]methoxy]propyl]phenoxazine

10-[3-[[(2S,3R)-3-(4-octylphenyl)pyrrolidin-2-yl]methoxy]propyl]phenoxazine (PubChem CID 155527739) has the molecular formula C34H44N2O2 and a molecular weight of 512.74 g/mol. Its IUPAC name is 10-[3-[[(2S,3R)-3-(4-octylphenyl)pyrrolidin-2-yl]methoxy]propyl]phenoxazine.

Molecular Properties

• Compound Name: 10-[3-[[(2S,3R)-3-(4-octylphenyl)pyrrolidin-2-yl]methoxy]propyl]phenoxazine
• PubChem CID: 155527739
• Molecular Formula: C34H44N2O2
• Molecular Weight: 512.74 g/mol
• Exact Mass: 512.34
• IUPAC Name: 10-[3-[[(2S,3R)-3-(4-octylphenyl)pyrrolidin-2-yl]methoxy]propyl]phenoxazine
• SMILES: CCCCCCCCc1ccc([C@H]2CCN[C@@H]2COCCCN2c3ccccc3Oc3ccccc32)cc1
• InChI: InChI=1S/C34H44N2O2/c1-2-3-4-5-6-7-13-27-18-20-28(21-19-27)29-22-23-35-30(29)26-37-25-12-24-36-31-14-8-10-16-33(31)38-34-17-11-9-15-32(34)36/h8-11,14-21,29-30,35H,2-7,12-13,22-26H2,1H3/t29-,30-/m1/s1
• InChIKey: KSXYKTHCUNBQOG-LOYHVIPDSA-N
• XLogP: 8.39
• TPSA: 33.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.74
LogP ≤ 5	8.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het_666_B(3)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 10-[3-[[(2S,3R)-3-(4-octylphenyl)pyrrolidin-2-yl]methoxy]propyl]phenoxazine?

The IUPAC name of 10-[3-[[(2S,3R)-3-(4-octylphenyl)pyrrolidin-2-yl]methoxy]propyl]phenoxazine (CID 155527739) is 10-[3-[[(2S,3R)-3-(4-octylphenyl)pyrrolidin-2-yl]methoxy]propyl]phenoxazine.

What is the SMILES notation for 10-[3-[[(2S,3R)-3-(4-octylphenyl)pyrrolidin-2-yl]methoxy]propyl]phenoxazine?

The canonical SMILES for 10-[3-[[(2S,3R)-3-(4-octylphenyl)pyrrolidin-2-yl]methoxy]propyl]phenoxazine is CCCCCCCCc1ccc([C@H]2CCN[C@@H]2COCCCN2c3ccccc3Oc3ccccc32)cc1.

What is the InChIKey of 10-[3-[[(2S,3R)-3-(4-octylphenyl)pyrrolidin-2-yl]methoxy]propyl]phenoxazine?

The InChIKey is KSXYKTHCUNBQOG-LOYHVIPDSA-N. The full InChI is InChI=1S/C34H44N2O2/c1-2-3-4-5-6-7-13-27-18-20-28(21-19-27)29-22-23-35-30(29)26-37-25-12-24-36-31-14-8-10-16-33(31)38-34-17-11-9-15-32(34)36/h8-11,14-21,29-30,35H,2-7,12-13,22-26H2,1H3/t29-,30-/m1/s1.

What are the key properties of 10-[3-[[(2S,3R)-3-(4-octylphenyl)pyrrolidin-2-yl]methoxy]propyl]phenoxazine?

10-[3-[[(2S,3R)-3-(4-octylphenyl)pyrrolidin-2-yl]methoxy]propyl]phenoxazine has a molecular weight of 512.74 g/mol, XLogP of 8.39, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 10-[3-[[(2S,3R)-3-(4-octylphenyl)pyrrolidin-2-yl]methoxy]propyl]phenoxazine is sourced from PubChem (CID 155527739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).