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

C34H44N2O2 — CID 155527739

IUPAC10-[3-[[(2S,3R)-3-(4-octylphenyl)pyrrolidin-2-yl]methoxy]propyl]phenoxazine
SMILESCCCCCCCCc1ccc([C@H]2CCN[C@@H]2COCCCN2c3ccccc3Oc3ccccc32)cc1
InChIInChI=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
InChIKeyKSXYKTHCUNBQOG-LOYHVIPDSA-N
MW512.74 g/mol
LogP8.39
Rot. Bonds14

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 Name10-[3-[[(2S,3R)-3-(4-octylphenyl)pyrrolidin-2-yl]methoxy]propyl]phenoxazine
PubChem CID155527739
Molecular FormulaC34H44N2O2
Molecular Weight512.74 g/mol
Exact Mass512.34
IUPAC Name10-[3-[[(2S,3R)-3-(4-octylphenyl)pyrrolidin-2-yl]methoxy]propyl]phenoxazine
SMILESCCCCCCCCc1ccc([C@H]2CCN[C@@H]2COCCCN2c3ccccc3Oc3ccccc32)cc1
InChIInChI=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
InChIKeyKSXYKTHCUNBQOG-LOYHVIPDSA-N
XLogP8.39
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.74
LogP ≤ 58.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).