(2S,3S)-2-benzhydryl-3-[(3,5-diazidophenyl)methoxy]-1-azabicyclo[2.2.2]octane

C27H27N7O — CID 10253941

IUPAC(2S,3S)-2-benzhydryl-3-[(3,5-diazidophenyl)methoxy]-1-azabicyclo[2.2.2]octane
SMILES[N-]=[N+]=Nc1cc(CO[C@H]2C3CCN(CC3)[C@H]2C(c2ccccc2)c2ccccc2)cc(N=[N+]=[N-])c1
InChIInChI=1S/C27H27N7O/c28-32-30-23-15-19(16-24(17-23)31-33-29)18-35-27-22-11-13-34(14-12-22)26(27)25(20-7-3-1-4-8-20)21-9-5-2-6-10-21/h1-10,15-17,22,25-27H,11-14,18H2/t26-,27-/m0/s1
InChIKeyJUXHBPPAYZBZNV-SVBPBHIXSA-N
MW465.56 g/mol
LogP7.38
Rot. Bonds8

About (2S,3S)-2-benzhydryl-3-[(3,5-diazidophenyl)methoxy]-1-azabicyclo[2.2.2]octane

(2S,3S)-2-benzhydryl-3-[(3,5-diazidophenyl)methoxy]-1-azabicyclo[2.2.2]octane (PubChem CID 10253941) has the molecular formula C27H27N7O and a molecular weight of 465.56 g/mol. Its IUPAC name is (2S,3S)-2-benzhydryl-3-[(3,5-diazidophenyl)methoxy]-1-azabicyclo[2.2.2]octane.

Molecular Properties

Compound Name(2S,3S)-2-benzhydryl-3-[(3,5-diazidophenyl)methoxy]-1-azabicyclo[2.2.2]octane
PubChem CID10253941
Molecular FormulaC27H27N7O
Molecular Weight465.56 g/mol
Exact Mass465.23
IUPAC Name(2S,3S)-2-benzhydryl-3-[(3,5-diazidophenyl)methoxy]-1-azabicyclo[2.2.2]octane
SMILES[N-]=[N+]=Nc1cc(CO[C@H]2C3CCN(CC3)[C@H]2C(c2ccccc2)c2ccccc2)cc(N=[N+]=[N-])c1
InChIInChI=1S/C27H27N7O/c28-32-30-23-15-19(16-24(17-23)31-33-29)18-35-27-22-11-13-34(14-12-22)26(27)25(20-7-3-1-4-8-20)21-9-5-2-6-10-21/h1-10,15-17,22,25-27H,11-14,18H2/t26-,27-/m0/s1
InChIKeyJUXHBPPAYZBZNV-SVBPBHIXSA-N
XLogP7.38
TPSA109.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.56
LogP ≤ 57.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

2-Benzhydryl-3-(3-nitro-benzyloxy)-1-aza-bicyclo[2.2.2]octane
CID 19797429
1-(2-(Bis(phenyl)methoxy)ethyl)-4-(3-(3'-azidophenyl)propyl)piperazine
CID 3083213
(2R,3R)-2-benzhydryl-3-[(3-nitrophenyl)methoxy]-1-azabicyclo[2.2.2]octane
CID 10836288
3-(1-Azabicyclo[2.2.2]octan-3-yloxymethyl)aniline
CID 18388244
3-[(2-Benzhydryl-1-azabicyclo[2.2.2]octan-3-yl)oxymethyl]aniline
CID 19797450
3-[[(2R,3R)-2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl]oxymethyl]aniline
CID 54566366
3-[2-(3-Benzhydryloxypiperidin-1-yl)ethyl]aniline
CID 57212149
4-(2-Phenylethyl)-2-(3-piperidin-1-ylphenyl)morpholine
CID 134273889
N,N-dimethyl-3-phenyl-1-[3-(1-phenylpentoxymethyl)phenyl]piperidin-4-amine
CID 158612319
(2S,3S)-3-[(3-azidophenyl)methoxy]-2-benzhydryl-1-azabicyclo[2.2.2]octane
CID 10342317
2-{[(1-Azabicyclo[2.2.2]octan-3-yl)oxy](phenyl)methyl}aniline
CID 71410884

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-benzhydryl-3-[(3,5-diazidophenyl)methoxy]-1-azabicyclo[2.2.2]octane?
The IUPAC name of (2S,3S)-2-benzhydryl-3-[(3,5-diazidophenyl)methoxy]-1-azabicyclo[2.2.2]octane (CID 10253941) is (2S,3S)-2-benzhydryl-3-[(3,5-diazidophenyl)methoxy]-1-azabicyclo[2.2.2]octane.
What is the SMILES notation for (2S,3S)-2-benzhydryl-3-[(3,5-diazidophenyl)methoxy]-1-azabicyclo[2.2.2]octane?
The canonical SMILES for (2S,3S)-2-benzhydryl-3-[(3,5-diazidophenyl)methoxy]-1-azabicyclo[2.2.2]octane is [N-]=[N+]=Nc1cc(CO[C@H]2C3CCN(CC3)[C@H]2C(c2ccccc2)c2ccccc2)cc(N=[N+]=[N-])c1.
What is the InChIKey of (2S,3S)-2-benzhydryl-3-[(3,5-diazidophenyl)methoxy]-1-azabicyclo[2.2.2]octane?
The InChIKey is JUXHBPPAYZBZNV-SVBPBHIXSA-N. The full InChI is InChI=1S/C27H27N7O/c28-32-30-23-15-19(16-24(17-23)31-33-29)18-35-27-22-11-13-34(14-12-22)26(27)25(20-7-3-1-4-8-20)21-9-5-2-6-10-21/h1-10,15-17,22,25-27H,11-14,18H2/t26-,27-/m0/s1.
What are the key properties of (2S,3S)-2-benzhydryl-3-[(3,5-diazidophenyl)methoxy]-1-azabicyclo[2.2.2]octane?
(2S,3S)-2-benzhydryl-3-[(3,5-diazidophenyl)methoxy]-1-azabicyclo[2.2.2]octane has a molecular weight of 465.56 g/mol, XLogP of 7.38, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-benzhydryl-3-[(3,5-diazidophenyl)methoxy]-1-azabicyclo[2.2.2]octane is sourced from PubChem (CID 10253941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).