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

C34H45ClN2O2 — CID 155527738

IUPAC10-[3-[[(2S,3R)-3-(4-octylphenyl)pyrrolidin-2-yl]methoxy]propyl]phenoxazine;hydrochloride
SMILESCCCCCCCCc1ccc([C@H]2CCN[C@@H]2COCCCN2c3ccccc3Oc3ccccc32)cc1.Cl
InChIInChI=1S/C34H44N2O2.ClH/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;1H/t29-,30-;/m1./s1
InChIKeyOXJSFPVJIQXHJF-GAQUOPITSA-N
MW549.20 g/mol
LogP8.81
Rot. Bonds14

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

10-[3-[[(2S,3R)-3-(4-octylphenyl)pyrrolidin-2-yl]methoxy]propyl]phenoxazine;hydrochloride (PubChem CID 155527738) has the molecular formula C34H45ClN2O2 and a molecular weight of 549.20 g/mol. Its IUPAC name is 10-[3-[[(2S,3R)-3-(4-octylphenyl)pyrrolidin-2-yl]methoxy]propyl]phenoxazine;hydrochloride.

Molecular Properties

Compound Name10-[3-[[(2S,3R)-3-(4-octylphenyl)pyrrolidin-2-yl]methoxy]propyl]phenoxazine;hydrochloride
PubChem CID155527738
Molecular FormulaC34H45ClN2O2
Molecular Weight549.20 g/mol
Exact Mass548.32
IUPAC Name10-[3-[[(2S,3R)-3-(4-octylphenyl)pyrrolidin-2-yl]methoxy]propyl]phenoxazine;hydrochloride
SMILESCCCCCCCCc1ccc([C@H]2CCN[C@@H]2COCCCN2c3ccccc3Oc3ccccc32)cc1.Cl
InChIInChI=1S/C34H44N2O2.ClH/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;1H/t29-,30-;/m1./s1
InChIKeyOXJSFPVJIQXHJF-GAQUOPITSA-N
XLogP8.81
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.20
LogP ≤ 58.81
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'}

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Frequently Asked Questions

What is the IUPAC name of 10-[3-[[(2S,3R)-3-(4-octylphenyl)pyrrolidin-2-yl]methoxy]propyl]phenoxazine;hydrochloride?
The IUPAC name of 10-[3-[[(2S,3R)-3-(4-octylphenyl)pyrrolidin-2-yl]methoxy]propyl]phenoxazine;hydrochloride (CID 155527738) is 10-[3-[[(2S,3R)-3-(4-octylphenyl)pyrrolidin-2-yl]methoxy]propyl]phenoxazine;hydrochloride.
What is the SMILES notation for 10-[3-[[(2S,3R)-3-(4-octylphenyl)pyrrolidin-2-yl]methoxy]propyl]phenoxazine;hydrochloride?
The canonical SMILES for 10-[3-[[(2S,3R)-3-(4-octylphenyl)pyrrolidin-2-yl]methoxy]propyl]phenoxazine;hydrochloride is CCCCCCCCc1ccc([C@H]2CCN[C@@H]2COCCCN2c3ccccc3Oc3ccccc32)cc1.Cl.
What is the InChIKey of 10-[3-[[(2S,3R)-3-(4-octylphenyl)pyrrolidin-2-yl]methoxy]propyl]phenoxazine;hydrochloride?
The InChIKey is OXJSFPVJIQXHJF-GAQUOPITSA-N. The full InChI is InChI=1S/C34H44N2O2.ClH/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;1H/t29-,30-;/m1./s1.
What are the key properties of 10-[3-[[(2S,3R)-3-(4-octylphenyl)pyrrolidin-2-yl]methoxy]propyl]phenoxazine;hydrochloride?
10-[3-[[(2S,3R)-3-(4-octylphenyl)pyrrolidin-2-yl]methoxy]propyl]phenoxazine;hydrochloride has a molecular weight of 549.20 g/mol, XLogP of 8.81, 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;hydrochloride is sourced from PubChem (CID 155527738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).