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

C25H30ClNO — CID 42624682

IUPAC[(1S,5S)-9-[(4-chlorophenyl)methylidene]-3-(3-phenylpropyl)-3-azabicyclo[3.3.1]nonan-1-yl]methanol
SMILESOC[C@]12CCC[C@H](CN(CCCc3ccccc3)C1)C2=Cc1ccc(Cl)cc1
InChIInChI=1S/C25H30ClNO/c26-23-12-10-21(11-13-23)16-24-22-9-4-14-25(24,19-28)18-27(17-22)15-5-8-20-6-2-1-3-7-20/h1-3,6-7,10-13,16,22,28H,4-5,8-9,14-15,17-19H2/t22-,25+/m1/s1
InChIKeyPETYRBKKQKYMJD-RDGATRHJSA-N
MW395.97 g/mol
LogP5.45
Rot. Bonds6

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

[(1S,5S)-9-[(4-chlorophenyl)methylidene]-3-(3-phenylpropyl)-3-azabicyclo[3.3.1]nonan-1-yl]methanol (PubChem CID 42624682) has the molecular formula C25H30ClNO and a molecular weight of 395.97 g/mol. Its IUPAC name is [(1S,5S)-9-[(4-chlorophenyl)methylidene]-3-(3-phenylpropyl)-3-azabicyclo[3.3.1]nonan-1-yl]methanol.

Molecular Properties

Compound Name[(1S,5S)-9-[(4-chlorophenyl)methylidene]-3-(3-phenylpropyl)-3-azabicyclo[3.3.1]nonan-1-yl]methanol
PubChem CID42624682
Molecular FormulaC25H30ClNO
Molecular Weight395.97 g/mol
Exact Mass395.20
IUPAC Name[(1S,5S)-9-[(4-chlorophenyl)methylidene]-3-(3-phenylpropyl)-3-azabicyclo[3.3.1]nonan-1-yl]methanol
SMILESOC[C@]12CCC[C@H](CN(CCCc3ccccc3)C1)C2=Cc1ccc(Cl)cc1
InChIInChI=1S/C25H30ClNO/c26-23-12-10-21(11-13-23)16-24-22-9-4-14-25(24,19-28)18-27(17-22)15-5-8-20-6-2-1-3-7-20/h1-3,6-7,10-13,16,22,28H,4-5,8-9,14-15,17-19H2/t22-,25+/m1/s1
InChIKeyPETYRBKKQKYMJD-RDGATRHJSA-N
XLogP5.45
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.97
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(1S,5S)-9-benzylidene-3-(3-phenylpropyl)-3-azabicyclo[3.3.1]nonan-1-yl]methanol
CID 42624637
[(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
4-(4-chlorophenyl)-1-(3-phenylpropyl)piperidin-4-ol
CID 10892851
[(3S)-1-(3-phenylpropyl)piperidin-3-yl]methanol
CID 10966412
4-(4-chlorophenoxy)-1-(3-phenylpropyl)piperidine-4-carboxylic acid
CID 70736989
(4R,5R)-7-(4-phenylbutyl)-7-azaspiro[4.5]decan-4-ol
CID 135120621
methyl 3-[(4-chlorophenyl)methyl]-1-(3-phenylpropyl)piperidine-3-carboxylate;hydrochloride
CID 139746617
(1R,5S)-3-benzyl-8-(4-chlorophenyl)-3-azabicyclo[3.2.1]octan-8-ol
CID 10969498
[(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

Frequently Asked Questions

What is the IUPAC name of [(1S,5S)-9-[(4-chlorophenyl)methylidene]-3-(3-phenylpropyl)-3-azabicyclo[3.3.1]nonan-1-yl]methanol?
The IUPAC name of [(1S,5S)-9-[(4-chlorophenyl)methylidene]-3-(3-phenylpropyl)-3-azabicyclo[3.3.1]nonan-1-yl]methanol (CID 42624682) is [(1S,5S)-9-[(4-chlorophenyl)methylidene]-3-(3-phenylpropyl)-3-azabicyclo[3.3.1]nonan-1-yl]methanol.
What is the SMILES notation for [(1S,5S)-9-[(4-chlorophenyl)methylidene]-3-(3-phenylpropyl)-3-azabicyclo[3.3.1]nonan-1-yl]methanol?
The canonical SMILES for [(1S,5S)-9-[(4-chlorophenyl)methylidene]-3-(3-phenylpropyl)-3-azabicyclo[3.3.1]nonan-1-yl]methanol is OC[C@]12CCC[C@H](CN(CCCc3ccccc3)C1)C2=Cc1ccc(Cl)cc1.
What is the InChIKey of [(1S,5S)-9-[(4-chlorophenyl)methylidene]-3-(3-phenylpropyl)-3-azabicyclo[3.3.1]nonan-1-yl]methanol?
The InChIKey is PETYRBKKQKYMJD-RDGATRHJSA-N. The full InChI is InChI=1S/C25H30ClNO/c26-23-12-10-21(11-13-23)16-24-22-9-4-14-25(24,19-28)18-27(17-22)15-5-8-20-6-2-1-3-7-20/h1-3,6-7,10-13,16,22,28H,4-5,8-9,14-15,17-19H2/t22-,25+/m1/s1.
What are the key properties of [(1S,5S)-9-[(4-chlorophenyl)methylidene]-3-(3-phenylpropyl)-3-azabicyclo[3.3.1]nonan-1-yl]methanol?
[(1S,5S)-9-[(4-chlorophenyl)methylidene]-3-(3-phenylpropyl)-3-azabicyclo[3.3.1]nonan-1-yl]methanol has a molecular weight of 395.97 g/mol, XLogP of 5.45, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5S)-9-[(4-chlorophenyl)methylidene]-3-(3-phenylpropyl)-3-azabicyclo[3.3.1]nonan-1-yl]methanol is sourced from PubChem (CID 42624682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).