[(1S,5S)-9-[(4-methoxyphenyl)methylidene]-3-(3-phenylpropyl)-3-azabicyclo[3.3.1]nonan-1-yl]methanol

C26H33NO2 — CID 42624638

IUPAC[(1S,5S)-9-[(4-methoxyphenyl)methylidene]-3-(3-phenylpropyl)-3-azabicyclo[3.3.1]nonan-1-yl]methanol
SMILESCOc1ccc(C=C2[C@@H]3CCC[C@@]2(CO)CN(CCCc2ccccc2)C3)cc1
InChIInChI=1S/C26H33NO2/c1-29-24-13-11-22(12-14-24)17-25-23-10-5-15-26(25,20-28)19-27(18-23)16-6-9-21-7-3-2-4-8-21/h2-4,7-8,11-14,17,23,28H,5-6,9-10,15-16,18-20H2,1H3/t23-,26+/m1/s1
InChIKeyAFVGCPVIVHSZBU-BVAGGSTKSA-N
MW391.56 g/mol
LogP4.81
Rot. Bonds7

About [(1S,5S)-9-[(4-methoxyphenyl)methylidene]-3-(3-phenylpropyl)-3-azabicyclo[3.3.1]nonan-1-yl]methanol

[(1S,5S)-9-[(4-methoxyphenyl)methylidene]-3-(3-phenylpropyl)-3-azabicyclo[3.3.1]nonan-1-yl]methanol (PubChem CID 42624638) has the molecular formula C26H33NO2 and a molecular weight of 391.56 g/mol. Its IUPAC name is [(1S,5S)-9-[(4-methoxyphenyl)methylidene]-3-(3-phenylpropyl)-3-azabicyclo[3.3.1]nonan-1-yl]methanol.

Molecular Properties

Compound Name[(1S,5S)-9-[(4-methoxyphenyl)methylidene]-3-(3-phenylpropyl)-3-azabicyclo[3.3.1]nonan-1-yl]methanol
PubChem CID42624638
Molecular FormulaC26H33NO2
Molecular Weight391.56 g/mol
Exact Mass391.25
IUPAC Name[(1S,5S)-9-[(4-methoxyphenyl)methylidene]-3-(3-phenylpropyl)-3-azabicyclo[3.3.1]nonan-1-yl]methanol
SMILESCOc1ccc(C=C2[C@@H]3CCC[C@@]2(CO)CN(CCCc2ccccc2)C3)cc1
InChIInChI=1S/C26H33NO2/c1-29-24-13-11-22(12-14-24)17-25-23-10-5-15-26(25,20-28)19-27(18-23)16-6-9-21-7-3-2-4-8-21/h2-4,7-8,11-14,17,23,28H,5-6,9-10,15-16,18-20H2,1H3/t23-,26+/m1/s1
InChIKeyAFVGCPVIVHSZBU-BVAGGSTKSA-N
XLogP4.81
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.56
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(1S,5S)-9-[(4-methoxyphenyl)methylidene]-3-(3-phenylpropyl)-3-azabicyclo[3.3.1]nonan-1-yl]methanol with MolForge

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Related Compounds

[(1S,5S)-9-benzylidene-3-(3-phenylpropyl)-3-azabicyclo[3.3.1]nonan-1-yl]methanol
CID 42624637
[(1S,5S)-9-[(4-chlorophenyl)methylidene]-3-(3-phenylpropyl)-3-azabicyclo[3.3.1]nonan-1-yl]methanol
CID 42624682
(3S)-3-(3-methoxyphenyl)-1-(3-phenylpropyl)piperidine
CID 54564163
[1-[(4-methoxyphenyl)methyl]-4-(3-phenylpropyl)piperidin-4-yl]methanol
CID 42558104
2-[3-(4-methoxyphenyl)propyl]-4-methyl-3,4-dihydro-1H-isoquinoline
CID 110457325
[(3S)-1-(3-phenylpropyl)piperidin-3-yl]methanol
CID 10966412
1-[3-(4-methoxyphenyl)propyl]piperidine
CID 42640027
1-methoxy-4-(4-phenylbutyl)benzene
CID 15647797
N-[(4-methoxyphenyl)methyl]-1-(3-phenylpropyl)piperidine-4-carboxamide
CID 41201070
(4-methoxyphenyl)-[4-(3-phenylpropyl)piperazin-1-yl]methanone
CID 828823
1-[3-(4-methoxyphenyl)azepan-1-yl]-3-phenylpropan-1-one
CID 121147024
1-methoxy-4-(6-phenylhexyl)benzene
CID 54077830

Frequently Asked Questions

What is the IUPAC name of [(1S,5S)-9-[(4-methoxyphenyl)methylidene]-3-(3-phenylpropyl)-3-azabicyclo[3.3.1]nonan-1-yl]methanol?
The IUPAC name of [(1S,5S)-9-[(4-methoxyphenyl)methylidene]-3-(3-phenylpropyl)-3-azabicyclo[3.3.1]nonan-1-yl]methanol (CID 42624638) is [(1S,5S)-9-[(4-methoxyphenyl)methylidene]-3-(3-phenylpropyl)-3-azabicyclo[3.3.1]nonan-1-yl]methanol.
What is the SMILES notation for [(1S,5S)-9-[(4-methoxyphenyl)methylidene]-3-(3-phenylpropyl)-3-azabicyclo[3.3.1]nonan-1-yl]methanol?
The canonical SMILES for [(1S,5S)-9-[(4-methoxyphenyl)methylidene]-3-(3-phenylpropyl)-3-azabicyclo[3.3.1]nonan-1-yl]methanol is COc1ccc(C=C2[C@@H]3CCC[C@@]2(CO)CN(CCCc2ccccc2)C3)cc1.
What is the InChIKey of [(1S,5S)-9-[(4-methoxyphenyl)methylidene]-3-(3-phenylpropyl)-3-azabicyclo[3.3.1]nonan-1-yl]methanol?
The InChIKey is AFVGCPVIVHSZBU-BVAGGSTKSA-N. The full InChI is InChI=1S/C26H33NO2/c1-29-24-13-11-22(12-14-24)17-25-23-10-5-15-26(25,20-28)19-27(18-23)16-6-9-21-7-3-2-4-8-21/h2-4,7-8,11-14,17,23,28H,5-6,9-10,15-16,18-20H2,1H3/t23-,26+/m1/s1.
What are the key properties of [(1S,5S)-9-[(4-methoxyphenyl)methylidene]-3-(3-phenylpropyl)-3-azabicyclo[3.3.1]nonan-1-yl]methanol?
[(1S,5S)-9-[(4-methoxyphenyl)methylidene]-3-(3-phenylpropyl)-3-azabicyclo[3.3.1]nonan-1-yl]methanol has a molecular weight of 391.56 g/mol, XLogP of 4.81, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5S)-9-[(4-methoxyphenyl)methylidene]-3-(3-phenylpropyl)-3-azabicyclo[3.3.1]nonan-1-yl]methanol is sourced from PubChem (CID 42624638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).