3-[3-(4-phenylmethoxyphenyl)propoxymethyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine

C26H35NO2 — CID 70078502

IUPAC3-[3-(4-phenylmethoxyphenyl)propoxymethyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine
SMILESc1ccc(COc2ccc(CCCOCC3CCC4CCCCN4C3)cc2)cc1
InChIInChI=1S/C26H35NO2/c1-2-7-23(8-3-1)21-29-26-15-12-22(13-16-26)9-6-18-28-20-24-11-14-25-10-4-5-17-27(25)19-24/h1-3,7-8,12-13,15-16,24-25H,4-6,9-11,14,17-21H2
InChIKeyFHYGMYUBSVQACU-UHFFFAOYSA-N
MW393.57 g/mol
LogP5.48
Rot. Bonds9

About 3-[3-(4-phenylmethoxyphenyl)propoxymethyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine

3-[3-(4-phenylmethoxyphenyl)propoxymethyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine (PubChem CID 70078502) has the molecular formula C26H35NO2 and a molecular weight of 393.57 g/mol. Its IUPAC name is 3-[3-(4-phenylmethoxyphenyl)propoxymethyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine.

Molecular Properties

Compound Name3-[3-(4-phenylmethoxyphenyl)propoxymethyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine
PubChem CID70078502
Molecular FormulaC26H35NO2
Molecular Weight393.57 g/mol
Exact Mass393.27
IUPAC Name3-[3-(4-phenylmethoxyphenyl)propoxymethyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine
SMILESc1ccc(COc2ccc(CCCOCC3CCC4CCCCN4C3)cc2)cc1
InChIInChI=1S/C26H35NO2/c1-2-7-23(8-3-1)21-29-26-15-12-22(13-16-26)9-6-18-28-20-24-11-14-25-10-4-5-17-27(25)19-24/h1-3,7-8,12-13,15-16,24-25H,4-6,9-11,14,17-21H2
InChIKeyFHYGMYUBSVQACU-UHFFFAOYSA-N
XLogP5.48
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.57
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-[3-(4-phenylmethoxyphenyl)propoxymethyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine with MolForge

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Related Compounds

1-[2-(cyclopropylmethoxy)ethyl]-4-phenylmethoxybenzene
CID 11514697
(3R)-1-[(4-phenylmethoxyphenyl)methyl]-3-pyrrolidin-1-ylpiperidine
CID 28784062
1-(cyclobutylmethoxymethyl)-4-phenylmethoxybenzene
CID 125465491
1-(3-methoxypropyl)-4-phenylmethoxybenzene
CID 70548198
3-[2-(cyclopropylmethoxy)ethoxy]propylbenzene
CID 54112131
2-benzyl-7-(3-piperidin-1-ylpropoxymethyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 69466097
(3R)-3-(3-phenylpropoxymethyl)pyrrolidine-1-carboxylic acid
CID 68612024
1-methyl-2-[(4-phenylmethoxyphenoxy)methyl]piperidine;hydrochloride
CID 70065805
3-(2-methoxyethoxymethyl)-N'-methyl-N-[2-(4-phenylmethoxyphenyl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111745472
3-[3-(4-phenylmethoxyphenyl)propoxy]oxane
CID 57004951
1-(8-methoxyoctyl)-4-phenylmethoxybenzene
CID 15052396
1-[[4-(3-phenylpropoxymethyl)phenyl]methyl]piperidine
CID 54429308

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-phenylmethoxyphenyl)propoxymethyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine?
The IUPAC name of 3-[3-(4-phenylmethoxyphenyl)propoxymethyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine (CID 70078502) is 3-[3-(4-phenylmethoxyphenyl)propoxymethyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine.
What is the SMILES notation for 3-[3-(4-phenylmethoxyphenyl)propoxymethyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine?
The canonical SMILES for 3-[3-(4-phenylmethoxyphenyl)propoxymethyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine is c1ccc(COc2ccc(CCCOCC3CCC4CCCCN4C3)cc2)cc1.
What is the InChIKey of 3-[3-(4-phenylmethoxyphenyl)propoxymethyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine?
The InChIKey is FHYGMYUBSVQACU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35NO2/c1-2-7-23(8-3-1)21-29-26-15-12-22(13-16-26)9-6-18-28-20-24-11-14-25-10-4-5-17-27(25)19-24/h1-3,7-8,12-13,15-16,24-25H,4-6,9-11,14,17-21H2.
What are the key properties of 3-[3-(4-phenylmethoxyphenyl)propoxymethyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine?
3-[3-(4-phenylmethoxyphenyl)propoxymethyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine has a molecular weight of 393.57 g/mol, XLogP of 5.48, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-phenylmethoxyphenyl)propoxymethyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine is sourced from PubChem (CID 70078502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).