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

C25H31NO — CID 42624637

IUPAC[(1S,5S)-9-benzylidene-3-(3-phenylpropyl)-3-azabicyclo[3.3.1]nonan-1-yl]methanol
SMILESOC[C@]12CCC[C@H](CN(CCCc3ccccc3)C1)C2=Cc1ccccc1
InChIInChI=1S/C25H31NO/c27-20-25-15-7-14-23(24(25)17-22-11-5-2-6-12-22)18-26(19-25)16-8-13-21-9-3-1-4-10-21/h1-6,9-12,17,23,27H,7-8,13-16,18-20H2/t23-,25+/m1/s1
InChIKeyBLSNFOZKKUTGJH-NOZRDPDXSA-N
MW361.53 g/mol
LogP4.80
Rot. Bonds6

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

[(1S,5S)-9-benzylidene-3-(3-phenylpropyl)-3-azabicyclo[3.3.1]nonan-1-yl]methanol (PubChem CID 42624637) has the molecular formula C25H31NO and a molecular weight of 361.53 g/mol. Its IUPAC name is [(1S,5S)-9-benzylidene-3-(3-phenylpropyl)-3-azabicyclo[3.3.1]nonan-1-yl]methanol.

Molecular Properties

Compound Name[(1S,5S)-9-benzylidene-3-(3-phenylpropyl)-3-azabicyclo[3.3.1]nonan-1-yl]methanol
PubChem CID42624637
Molecular FormulaC25H31NO
Molecular Weight361.53 g/mol
Exact Mass361.24
IUPAC Name[(1S,5S)-9-benzylidene-3-(3-phenylpropyl)-3-azabicyclo[3.3.1]nonan-1-yl]methanol
SMILESOC[C@]12CCC[C@H](CN(CCCc3ccccc3)C1)C2=Cc1ccccc1
InChIInChI=1S/C25H31NO/c27-20-25-15-7-14-23(24(25)17-22-11-5-2-6-12-22)18-26(19-25)16-8-13-21-9-3-1-4-10-21/h1-6,9-12,17,23,27H,7-8,13-16,18-20H2/t23-,25+/m1/s1
InChIKeyBLSNFOZKKUTGJH-NOZRDPDXSA-N
XLogP4.80
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.53
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

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Related Compounds

[(1S,5S)-9-[(4-chlorophenyl)methylidene]-3-(3-phenylpropyl)-3-azabicyclo[3.3.1]nonan-1-yl]methanol
CID 42624682
[(1S,5S)-9-[(4-methoxyphenyl)methylidene]-3-(3-phenylpropyl)-3-azabicyclo[3.3.1]nonan-1-yl]methanol
CID 42624638
[(1R,5R,9E)-9-[(2-chlorophenyl)methylidene]-3-(3-phenylpropyl)-3-azabicyclo[3.3.1]nonan-1-yl]methyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate
CID 102425334
[(3S)-1-(3-phenylpropyl)piperidin-3-yl]methanol
CID 10966412
(4R,5R)-7-(4-phenylbutyl)-7-azaspiro[4.5]decan-4-ol
CID 135120621
[(3R)-1-(3-phenylpropyl)pyrrolidin-3-yl]carbamic acid
CID 154457780
(1-aminocyclopropyl)-[(1R,5S)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
CID 133116130
1-(4-phenylbutyl)azetidin-3-ol
CID 114334514
[(3S)-1-(4-phenylbutyl)pyrrolidin-3-yl]methanol
CID 129380566
N-[1-(3-phenylpropyl)piperidin-3-yl]acetamide
CID 171328429
(3R,5S)-1-(3-phenylpropyl)piperidine-3,5-diamine
CID 118550630
3-(bromomethyl)-1-(3-phenylpropyl)pyrrolidine
CID 80691457

Frequently Asked Questions

What is the IUPAC name of [(1S,5S)-9-benzylidene-3-(3-phenylpropyl)-3-azabicyclo[3.3.1]nonan-1-yl]methanol?
The IUPAC name of [(1S,5S)-9-benzylidene-3-(3-phenylpropyl)-3-azabicyclo[3.3.1]nonan-1-yl]methanol (CID 42624637) is [(1S,5S)-9-benzylidene-3-(3-phenylpropyl)-3-azabicyclo[3.3.1]nonan-1-yl]methanol.
What is the SMILES notation for [(1S,5S)-9-benzylidene-3-(3-phenylpropyl)-3-azabicyclo[3.3.1]nonan-1-yl]methanol?
The canonical SMILES for [(1S,5S)-9-benzylidene-3-(3-phenylpropyl)-3-azabicyclo[3.3.1]nonan-1-yl]methanol is OC[C@]12CCC[C@H](CN(CCCc3ccccc3)C1)C2=Cc1ccccc1.
What is the InChIKey of [(1S,5S)-9-benzylidene-3-(3-phenylpropyl)-3-azabicyclo[3.3.1]nonan-1-yl]methanol?
The InChIKey is BLSNFOZKKUTGJH-NOZRDPDXSA-N. The full InChI is InChI=1S/C25H31NO/c27-20-25-15-7-14-23(24(25)17-22-11-5-2-6-12-22)18-26(19-25)16-8-13-21-9-3-1-4-10-21/h1-6,9-12,17,23,27H,7-8,13-16,18-20H2/t23-,25+/m1/s1.
What are the key properties of [(1S,5S)-9-benzylidene-3-(3-phenylpropyl)-3-azabicyclo[3.3.1]nonan-1-yl]methanol?
[(1S,5S)-9-benzylidene-3-(3-phenylpropyl)-3-azabicyclo[3.3.1]nonan-1-yl]methanol has a molecular weight of 361.53 g/mol, XLogP of 4.80, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5S)-9-benzylidene-3-(3-phenylpropyl)-3-azabicyclo[3.3.1]nonan-1-yl]methanol is sourced from PubChem (CID 42624637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).