9-benzyl-7-(3-phenylmethoxypropyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol

C24H31NO3 — CID 171963356

IUPAC9-benzyl-7-(3-phenylmethoxypropyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol
SMILESOC1(CCCOCc2ccccc2)CC2COCC(C1)N2Cc1ccccc1
InChIInChI=1S/C24H31NO3/c26-24(12-7-13-27-17-21-10-5-2-6-11-21)14-22-18-28-19-23(15-24)25(22)16-20-8-3-1-4-9-20/h1-6,8-11,22-23,26H,7,12-19H2
InChIKeyJKLJONJXMKKDPF-UHFFFAOYSA-N
MW381.52 g/mol
LogP3.78
Rot. Bonds8

About 9-benzyl-7-(3-phenylmethoxypropyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol

9-benzyl-7-(3-phenylmethoxypropyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol (PubChem CID 171963356) has the molecular formula C24H31NO3 and a molecular weight of 381.52 g/mol. Its IUPAC name is 9-benzyl-7-(3-phenylmethoxypropyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol.

Molecular Properties

Compound Name9-benzyl-7-(3-phenylmethoxypropyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol
PubChem CID171963356
Molecular FormulaC24H31NO3
Molecular Weight381.52 g/mol
Exact Mass381.23
IUPAC Name9-benzyl-7-(3-phenylmethoxypropyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol
SMILESOC1(CCCOCc2ccccc2)CC2COCC(C1)N2Cc1ccccc1
InChIInChI=1S/C24H31NO3/c26-24(12-7-13-27-17-21-10-5-2-6-11-21)14-22-18-28-19-23(15-24)25(22)16-20-8-3-1-4-9-20/h1-6,8-11,22-23,26H,7,12-19H2
InChIKeyJKLJONJXMKKDPF-UHFFFAOYSA-N
XLogP3.78
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.52
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

9-methyl-7-(3-phenylmethoxypropyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol
CID 171963355
9-benzyl-7-(4,4,4-trifluorobutyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol
CID 171964321
8-benzyl-3-(3-phenoxypropyl)-8-azabicyclo[3.2.1]octan-3-ol
CID 171954986
9-benzyl-7-cyclopropyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol
CID 171953238
8-benzyl-3-(3-phenylpropyl)-8-azabicyclo[3.2.1]octan-3-ol
CID 171962172
9-benzyl-7-(2,2-dimethylpropyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol
CID 171952771
9-benzyl-3-(4-methoxybutyl)-9-azabicyclo[3.3.1]nonan-3-ol
CID 171952059
benzyl 7-hydroxy-7-(4-methoxybutyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171952071
8-benzyl-3-octyl-8-azabicyclo[3.2.1]octan-3-ol
CID 171959524
8,8-dioxo-3-(3-phenylmethoxypropyl)-8λ6-thiabicyclo[3.2.1]octan-3-ol
CID 171963344
8-benzyl-3-decyl-8-azabicyclo[3.2.1]octan-3-ol
CID 171955895
9-benzyl-7-(3-methylbut-2-en-2-yl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol
CID 171952918

Frequently Asked Questions

What is the IUPAC name of 9-benzyl-7-(3-phenylmethoxypropyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol?
The IUPAC name of 9-benzyl-7-(3-phenylmethoxypropyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol (CID 171963356) is 9-benzyl-7-(3-phenylmethoxypropyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol.
What is the SMILES notation for 9-benzyl-7-(3-phenylmethoxypropyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol?
The canonical SMILES for 9-benzyl-7-(3-phenylmethoxypropyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol is OC1(CCCOCc2ccccc2)CC2COCC(C1)N2Cc1ccccc1.
What is the InChIKey of 9-benzyl-7-(3-phenylmethoxypropyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol?
The InChIKey is JKLJONJXMKKDPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31NO3/c26-24(12-7-13-27-17-21-10-5-2-6-11-21)14-22-18-28-19-23(15-24)25(22)16-20-8-3-1-4-9-20/h1-6,8-11,22-23,26H,7,12-19H2.
What are the key properties of 9-benzyl-7-(3-phenylmethoxypropyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol?
9-benzyl-7-(3-phenylmethoxypropyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol has a molecular weight of 381.52 g/mol, XLogP of 3.78, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-benzyl-7-(3-phenylmethoxypropyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol is sourced from PubChem (CID 171963356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).