(5S,9S)-3-benzyl-1-methyl-5-phenyl-3,7-diazabicyclo[3.3.1]nonan-9-ol

C21H26N2O — CID 71963680

IUPAC(5S,9S)-3-benzyl-1-methyl-5-phenyl-3,7-diazabicyclo[3.3.1]nonan-9-ol
SMILESCC12CNC[C@@](c3ccccc3)(CN(Cc3ccccc3)C1)[C@H]2O
InChIInChI=1S/C21H26N2O/c1-20-13-22-14-21(19(20)24,18-10-6-3-7-11-18)16-23(15-20)12-17-8-4-2-5-9-17/h2-11,19,22,24H,12-16H2,1H3/t19-,20?,21-/m0/s1
InChIKeyJWSPFVDKCPXUQZ-YSTUSHMSSA-N
MW322.45 g/mol
LogP2.41
Rot. Bonds3

About (5S,9S)-3-benzyl-1-methyl-5-phenyl-3,7-diazabicyclo[3.3.1]nonan-9-ol

(5S,9S)-3-benzyl-1-methyl-5-phenyl-3,7-diazabicyclo[3.3.1]nonan-9-ol (PubChem CID 71963680) has the molecular formula C21H26N2O and a molecular weight of 322.45 g/mol. Its IUPAC name is (5S,9S)-3-benzyl-1-methyl-5-phenyl-3,7-diazabicyclo[3.3.1]nonan-9-ol.

Molecular Properties

Compound Name(5S,9S)-3-benzyl-1-methyl-5-phenyl-3,7-diazabicyclo[3.3.1]nonan-9-ol
PubChem CID71963680
Molecular FormulaC21H26N2O
Molecular Weight322.45 g/mol
Exact Mass322.20
IUPAC Name(5S,9S)-3-benzyl-1-methyl-5-phenyl-3,7-diazabicyclo[3.3.1]nonan-9-ol
SMILESCC12CNC[C@@](c3ccccc3)(CN(Cc3ccccc3)C1)[C@H]2O
InChIInChI=1S/C21H26N2O/c1-20-13-22-14-21(19(20)24,18-10-6-3-7-11-18)16-23(15-20)12-17-8-4-2-5-9-17/h2-11,19,22,24H,12-16H2,1H3/t19-,20?,21-/m0/s1
InChIKeyJWSPFVDKCPXUQZ-YSTUSHMSSA-N
XLogP2.41
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (5S,9S)-3-benzyl-1-methyl-5-phenyl-3,7-diazabicyclo[3.3.1]nonan-9-ol with MolForge

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Related Compounds

(3aS,6aS)-5-benzyl-3a-methyl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 125461885
1,5-diphenyl-3,7-diazabicyclo[3.3.1]nonan-9-ol
CID 42582087
1-benzyl-3,3-difluoro-5,5-dimethylpiperidin-4-ol
CID 131168959
2-benzyl-2,6-diazaspiro[3.3]heptane;hydrochloride
CID 57416961
[1-benzyl-4-(hydroxymethyl)-3,4-dimethylpyrrolidin-3-yl]methanol
CID 72620554
1-benzyl-3-methylazetidin-3-ol;hydrochloride
CID 155289836
tert-butyl 7-benzyl-9-hydroxy-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
CID 22490278
7-benzyl-2,7-diazaspiro[3.5]nonane;ethane
CID 145233671
tert-butyl 7-benzyl-3,7,10-triazatricyclo[3.3.3.01,5]undecane-3-carboxylate
CID 146675367
(1-benzyl-3-fluoroazetidin-3-yl)methanol
CID 146012965
(2R,3R,5S,6R)-9-benzyl-2,6-diphenyl-9-azadispiro[2.1.25.33]decan-4-one
CID 11876703
6-benzyl-4a,7a-dimethyl-1,2,3,4,5,7-hexahydropyrrolo[3,4-b]pyridine
CID 70812882

Frequently Asked Questions

What is the IUPAC name of (5S,9S)-3-benzyl-1-methyl-5-phenyl-3,7-diazabicyclo[3.3.1]nonan-9-ol?
The IUPAC name of (5S,9S)-3-benzyl-1-methyl-5-phenyl-3,7-diazabicyclo[3.3.1]nonan-9-ol (CID 71963680) is (5S,9S)-3-benzyl-1-methyl-5-phenyl-3,7-diazabicyclo[3.3.1]nonan-9-ol.
What is the SMILES notation for (5S,9S)-3-benzyl-1-methyl-5-phenyl-3,7-diazabicyclo[3.3.1]nonan-9-ol?
The canonical SMILES for (5S,9S)-3-benzyl-1-methyl-5-phenyl-3,7-diazabicyclo[3.3.1]nonan-9-ol is CC12CNC[C@@](c3ccccc3)(CN(Cc3ccccc3)C1)[C@H]2O.
What is the InChIKey of (5S,9S)-3-benzyl-1-methyl-5-phenyl-3,7-diazabicyclo[3.3.1]nonan-9-ol?
The InChIKey is JWSPFVDKCPXUQZ-YSTUSHMSSA-N. The full InChI is InChI=1S/C21H26N2O/c1-20-13-22-14-21(19(20)24,18-10-6-3-7-11-18)16-23(15-20)12-17-8-4-2-5-9-17/h2-11,19,22,24H,12-16H2,1H3/t19-,20?,21-/m0/s1.
What are the key properties of (5S,9S)-3-benzyl-1-methyl-5-phenyl-3,7-diazabicyclo[3.3.1]nonan-9-ol?
(5S,9S)-3-benzyl-1-methyl-5-phenyl-3,7-diazabicyclo[3.3.1]nonan-9-ol has a molecular weight of 322.45 g/mol, XLogP of 2.41, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,9S)-3-benzyl-1-methyl-5-phenyl-3,7-diazabicyclo[3.3.1]nonan-9-ol is sourced from PubChem (CID 71963680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).