10-[5-[[(2S,3R)-3-(4-octylphenyl)pyrrolidin-2-yl]methoxy]pentyl]phenoxazine

C36H48N2O2 — CID 155569036

IUPAC10-[5-[[(2S,3R)-3-(4-octylphenyl)pyrrolidin-2-yl]methoxy]pentyl]phenoxazine
SMILESCCCCCCCCc1ccc([C@H]2CCN[C@@H]2COCCCCCN2c3ccccc3Oc3ccccc32)cc1
InChIInChI=1S/C36H48N2O2/c1-2-3-4-5-6-8-15-29-20-22-30(23-21-29)31-24-25-37-32(31)28-39-27-14-7-13-26-38-33-16-9-11-18-35(33)40-36-19-12-10-17-34(36)38/h9-12,16-23,31-32,37H,2-8,13-15,24-28H2,1H3/t31-,32-/m1/s1
InChIKeyADLROULHXBTFLN-ROJLCIKYSA-N
MW540.79 g/mol
LogP9.17
Rot. Bonds16

About 10-[5-[[(2S,3R)-3-(4-octylphenyl)pyrrolidin-2-yl]methoxy]pentyl]phenoxazine

10-[5-[[(2S,3R)-3-(4-octylphenyl)pyrrolidin-2-yl]methoxy]pentyl]phenoxazine (PubChem CID 155569036) has the molecular formula C36H48N2O2 and a molecular weight of 540.79 g/mol. Its IUPAC name is 10-[5-[[(2S,3R)-3-(4-octylphenyl)pyrrolidin-2-yl]methoxy]pentyl]phenoxazine.

Molecular Properties

Compound Name10-[5-[[(2S,3R)-3-(4-octylphenyl)pyrrolidin-2-yl]methoxy]pentyl]phenoxazine
PubChem CID155569036
Molecular FormulaC36H48N2O2
Molecular Weight540.79 g/mol
Exact Mass540.37
IUPAC Name10-[5-[[(2S,3R)-3-(4-octylphenyl)pyrrolidin-2-yl]methoxy]pentyl]phenoxazine
SMILESCCCCCCCCc1ccc([C@H]2CCN[C@@H]2COCCCCCN2c3ccccc3Oc3ccccc32)cc1
InChIInChI=1S/C36H48N2O2/c1-2-3-4-5-6-8-15-29-20-22-30(23-21-29)31-24-25-37-32(31)28-39-27-14-7-13-26-38-33-16-9-11-18-35(33)40-36-19-12-10-17-34(36)38/h9-12,16-23,31-32,37H,2-8,13-15,24-28H2,1H3/t31-,32-/m1/s1
InChIKeyADLROULHXBTFLN-ROJLCIKYSA-N
XLogP9.17
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.79
LogP ≤ 59.17
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-[5-[[(2S,3R)-3-(4-octylphenyl)pyrrolidin-2-yl]methoxy]pentyl]phenoxazine?
The IUPAC name of 10-[5-[[(2S,3R)-3-(4-octylphenyl)pyrrolidin-2-yl]methoxy]pentyl]phenoxazine (CID 155569036) is 10-[5-[[(2S,3R)-3-(4-octylphenyl)pyrrolidin-2-yl]methoxy]pentyl]phenoxazine.
What is the SMILES notation for 10-[5-[[(2S,3R)-3-(4-octylphenyl)pyrrolidin-2-yl]methoxy]pentyl]phenoxazine?
The canonical SMILES for 10-[5-[[(2S,3R)-3-(4-octylphenyl)pyrrolidin-2-yl]methoxy]pentyl]phenoxazine is CCCCCCCCc1ccc([C@H]2CCN[C@@H]2COCCCCCN2c3ccccc3Oc3ccccc32)cc1.
What is the InChIKey of 10-[5-[[(2S,3R)-3-(4-octylphenyl)pyrrolidin-2-yl]methoxy]pentyl]phenoxazine?
The InChIKey is ADLROULHXBTFLN-ROJLCIKYSA-N. The full InChI is InChI=1S/C36H48N2O2/c1-2-3-4-5-6-8-15-29-20-22-30(23-21-29)31-24-25-37-32(31)28-39-27-14-7-13-26-38-33-16-9-11-18-35(33)40-36-19-12-10-17-34(36)38/h9-12,16-23,31-32,37H,2-8,13-15,24-28H2,1H3/t31-,32-/m1/s1.
What are the key properties of 10-[5-[[(2S,3R)-3-(4-octylphenyl)pyrrolidin-2-yl]methoxy]pentyl]phenoxazine?
10-[5-[[(2S,3R)-3-(4-octylphenyl)pyrrolidin-2-yl]methoxy]pentyl]phenoxazine has a molecular weight of 540.79 g/mol, XLogP of 9.17, 16 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[5-[[(2S,3R)-3-(4-octylphenyl)pyrrolidin-2-yl]methoxy]pentyl]phenoxazine is sourced from PubChem (CID 155569036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).