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

C27H28N4O — CID 10342317

IUPAC(2S,3S)-3-[(3-azidophenyl)methoxy]-2-benzhydryl-1-azabicyclo[2.2.2]octane
SMILES[N-]=[N+]=Nc1cccc(CO[C@H]2C3CCN(CC3)[C@H]2C(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C27H28N4O/c28-30-29-24-13-7-8-20(18-24)19-32-27-23-14-16-31(17-15-23)26(27)25(21-9-3-1-4-10-21)22-11-5-2-6-12-22/h1-13,18,23,25-27H,14-17,19H2/t26-,27-/m0/s1
InChIKeyKIQWVPAINMBAOO-SVBPBHIXSA-N
MW424.55 g/mol
LogP6.44
Rot. Bonds7

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

(2S,3S)-3-[(3-azidophenyl)methoxy]-2-benzhydryl-1-azabicyclo[2.2.2]octane (PubChem CID 10342317) has the molecular formula C27H28N4O and a molecular weight of 424.55 g/mol. Its IUPAC name is (2S,3S)-3-[(3-azidophenyl)methoxy]-2-benzhydryl-1-azabicyclo[2.2.2]octane.

Molecular Properties

Compound Name(2S,3S)-3-[(3-azidophenyl)methoxy]-2-benzhydryl-1-azabicyclo[2.2.2]octane
PubChem CID10342317
Molecular FormulaC27H28N4O
Molecular Weight424.55 g/mol
Exact Mass424.23
IUPAC Name(2S,3S)-3-[(3-azidophenyl)methoxy]-2-benzhydryl-1-azabicyclo[2.2.2]octane
SMILES[N-]=[N+]=Nc1cccc(CO[C@H]2C3CCN(CC3)[C@H]2C(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C27H28N4O/c28-30-29-24-13-7-8-20(18-24)19-32-27-23-14-16-31(17-15-23)26(27)25(21-9-3-1-4-10-21)22-11-5-2-6-12-22/h1-13,18,23,25-27H,14-17,19H2/t26-,27-/m0/s1
InChIKeyKIQWVPAINMBAOO-SVBPBHIXSA-N
XLogP6.44
TPSA61.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.55
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-[(3-azidophenyl)methoxy]-2-benzhydryl-1-azabicyclo[2.2.2]octane?
The IUPAC name of (2S,3S)-3-[(3-azidophenyl)methoxy]-2-benzhydryl-1-azabicyclo[2.2.2]octane (CID 10342317) is (2S,3S)-3-[(3-azidophenyl)methoxy]-2-benzhydryl-1-azabicyclo[2.2.2]octane.
What is the SMILES notation for (2S,3S)-3-[(3-azidophenyl)methoxy]-2-benzhydryl-1-azabicyclo[2.2.2]octane?
The canonical SMILES for (2S,3S)-3-[(3-azidophenyl)methoxy]-2-benzhydryl-1-azabicyclo[2.2.2]octane is [N-]=[N+]=Nc1cccc(CO[C@H]2C3CCN(CC3)[C@H]2C(c2ccccc2)c2ccccc2)c1.
What is the InChIKey of (2S,3S)-3-[(3-azidophenyl)methoxy]-2-benzhydryl-1-azabicyclo[2.2.2]octane?
The InChIKey is KIQWVPAINMBAOO-SVBPBHIXSA-N. The full InChI is InChI=1S/C27H28N4O/c28-30-29-24-13-7-8-20(18-24)19-32-27-23-14-16-31(17-15-23)26(27)25(21-9-3-1-4-10-21)22-11-5-2-6-12-22/h1-13,18,23,25-27H,14-17,19H2/t26-,27-/m0/s1.
What are the key properties of (2S,3S)-3-[(3-azidophenyl)methoxy]-2-benzhydryl-1-azabicyclo[2.2.2]octane?
(2S,3S)-3-[(3-azidophenyl)methoxy]-2-benzhydryl-1-azabicyclo[2.2.2]octane has a molecular weight of 424.55 g/mol, XLogP of 6.44, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-[(3-azidophenyl)methoxy]-2-benzhydryl-1-azabicyclo[2.2.2]octane is sourced from PubChem (CID 10342317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).