9-benzyl-7-[2,6-di(propan-2-yl)phenyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol

C26H35NO2 — CID 171957196

IUPAC9-benzyl-7-[2,6-di(propan-2-yl)phenyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol
SMILESCC(C)c1cccc(C(C)C)c1C1(O)CC2COCC(C1)N2Cc1ccccc1
InChIInChI=1S/C26H35NO2/c1-18(2)23-11-8-12-24(19(3)4)25(23)26(28)13-21-16-29-17-22(14-26)27(21)15-20-9-6-5-7-10-20/h5-12,18-19,21-22,28H,13-17H2,1-4H3
InChIKeyFVANTQSDHVVVMA-UHFFFAOYSA-N
MW393.57 g/mol
LogP5.18
Rot. Bonds5

About 9-benzyl-7-[2,6-di(propan-2-yl)phenyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol

9-benzyl-7-[2,6-di(propan-2-yl)phenyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol (PubChem CID 171957196) has the molecular formula C26H35NO2 and a molecular weight of 393.57 g/mol. Its IUPAC name is 9-benzyl-7-[2,6-di(propan-2-yl)phenyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol.

Molecular Properties

Compound Name9-benzyl-7-[2,6-di(propan-2-yl)phenyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol
PubChem CID171957196
Molecular FormulaC26H35NO2
Molecular Weight393.57 g/mol
Exact Mass393.27
IUPAC Name9-benzyl-7-[2,6-di(propan-2-yl)phenyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol
SMILESCC(C)c1cccc(C(C)C)c1C1(O)CC2COCC(C1)N2Cc1ccccc1
InChIInChI=1S/C26H35NO2/c1-18(2)23-11-8-12-24(19(3)4)25(23)26(28)13-21-16-29-17-22(14-26)27(21)15-20-9-6-5-7-10-20/h5-12,18-19,21-22,28H,13-17H2,1-4H3
InChIKeyFVANTQSDHVVVMA-UHFFFAOYSA-N
XLogP5.18
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.57
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 9-benzyl-7-[2,6-di(propan-2-yl)phenyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol with MolForge

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Related Compounds

9-benzyl-7-(2-propan-2-ylphenyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol
CID 171961994
9-benzyl-7-(3-methylbut-2-en-2-yl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol
CID 171952918
9-benzyl-7-(2-ethylphenyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol
CID 171958762
9-benzyl-7-(4-fluorophenyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol
CID 171965074
9-benzyl-7-(3-fluorophenyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol
CID 171965098
9-benzyl-7-(1,3-dimethylpyrazol-4-yl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol
CID 171959441
9-benzyl-7-(3,5-difluorophenyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol
CID 171958520
9-benzyl-7-cyclopropyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol
CID 171953238
9-benzyl-7-(3-methyl-2-pyridinyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol
CID 171964493
9-benzyl-7-(2,2-dimethylpropyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol
CID 171952771
9-benzyl-7-(4-fluoro-2-pyridinyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol
CID 171964690
9-benzyl-7-(2,6-dimethyl-3-pyridinyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol
CID 171957910

Frequently Asked Questions

What is the IUPAC name of 9-benzyl-7-[2,6-di(propan-2-yl)phenyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol?
The IUPAC name of 9-benzyl-7-[2,6-di(propan-2-yl)phenyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol (CID 171957196) is 9-benzyl-7-[2,6-di(propan-2-yl)phenyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol.
What is the SMILES notation for 9-benzyl-7-[2,6-di(propan-2-yl)phenyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol?
The canonical SMILES for 9-benzyl-7-[2,6-di(propan-2-yl)phenyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol is CC(C)c1cccc(C(C)C)c1C1(O)CC2COCC(C1)N2Cc1ccccc1.
What is the InChIKey of 9-benzyl-7-[2,6-di(propan-2-yl)phenyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol?
The InChIKey is FVANTQSDHVVVMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35NO2/c1-18(2)23-11-8-12-24(19(3)4)25(23)26(28)13-21-16-29-17-22(14-26)27(21)15-20-9-6-5-7-10-20/h5-12,18-19,21-22,28H,13-17H2,1-4H3.
What are the key properties of 9-benzyl-7-[2,6-di(propan-2-yl)phenyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol?
9-benzyl-7-[2,6-di(propan-2-yl)phenyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol has a molecular weight of 393.57 g/mol, XLogP of 5.18, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-benzyl-7-[2,6-di(propan-2-yl)phenyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol is sourced from PubChem (CID 171957196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).