N-[(2S,3R)-2-[bis(4-bromophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-yl]-1-(2-methoxyphenyl)methanimine

C28H28Br2N2O — CID 67918703

IUPACN-[(2S,3R)-2-[bis(4-bromophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-yl]-1-(2-methoxyphenyl)methanimine
SMILESCOc1ccccc1/C=N/[C@@H]1C2CCN(CC2)[C@H]1C(c1ccc(Br)cc1)c1ccc(Br)cc1
InChIInChI=1S/C28H28Br2N2O/c1-33-25-5-3-2-4-22(25)18-31-27-21-14-16-32(17-15-21)28(27)26(19-6-10-23(29)11-7-19)20-8-12-24(30)13-9-20/h2-13,18,21,26-28H,14-17H2,1H3/b31-18+/t27-,28+/m1/s1
InChIKeyRWVWIPLHPQKDRU-NIWJDOBFSA-N
MW568.35 g/mol
LogP6.93
Rot. Bonds6

About N-[(2S,3R)-2-[bis(4-bromophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-yl]-1-(2-methoxyphenyl)methanimine

N-[(2S,3R)-2-[bis(4-bromophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-yl]-1-(2-methoxyphenyl)methanimine (PubChem CID 67918703) has the molecular formula C28H28Br2N2O and a molecular weight of 568.35 g/mol. Its IUPAC name is N-[(2S,3R)-2-[bis(4-bromophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-yl]-1-(2-methoxyphenyl)methanimine.

Molecular Properties

Compound NameN-[(2S,3R)-2-[bis(4-bromophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-yl]-1-(2-methoxyphenyl)methanimine
PubChem CID67918703
Molecular FormulaC28H28Br2N2O
Molecular Weight568.35 g/mol
Exact Mass566.06
IUPAC NameN-[(2S,3R)-2-[bis(4-bromophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-yl]-1-(2-methoxyphenyl)methanimine
SMILESCOc1ccccc1/C=N/[C@@H]1C2CCN(CC2)[C@H]1C(c1ccc(Br)cc1)c1ccc(Br)cc1
InChIInChI=1S/C28H28Br2N2O/c1-33-25-5-3-2-4-22(25)18-31-27-21-14-16-32(17-15-21)28(27)26(19-6-10-23(29)11-7-19)20-8-12-24(30)13-9-20/h2-13,18,21,26-28H,14-17H2,1H3/b31-18+/t27-,28+/m1/s1
InChIKeyRWVWIPLHPQKDRU-NIWJDOBFSA-N
XLogP6.93
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.35
LogP ≤ 56.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze N-[(2S,3R)-2-[bis(4-bromophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-yl]-1-(2-methoxyphenyl)methanimine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-2-[bis(4-bromophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-yl]-1-(2-methoxyphenyl)methanimine?
The IUPAC name of N-[(2S,3R)-2-[bis(4-bromophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-yl]-1-(2-methoxyphenyl)methanimine (CID 67918703) is N-[(2S,3R)-2-[bis(4-bromophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-yl]-1-(2-methoxyphenyl)methanimine.
What is the SMILES notation for N-[(2S,3R)-2-[bis(4-bromophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-yl]-1-(2-methoxyphenyl)methanimine?
The canonical SMILES for N-[(2S,3R)-2-[bis(4-bromophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-yl]-1-(2-methoxyphenyl)methanimine is COc1ccccc1/C=N/[C@@H]1C2CCN(CC2)[C@H]1C(c1ccc(Br)cc1)c1ccc(Br)cc1.
What is the InChIKey of N-[(2S,3R)-2-[bis(4-bromophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-yl]-1-(2-methoxyphenyl)methanimine?
The InChIKey is RWVWIPLHPQKDRU-NIWJDOBFSA-N. The full InChI is InChI=1S/C28H28Br2N2O/c1-33-25-5-3-2-4-22(25)18-31-27-21-14-16-32(17-15-21)28(27)26(19-6-10-23(29)11-7-19)20-8-12-24(30)13-9-20/h2-13,18,21,26-28H,14-17H2,1H3/b31-18+/t27-,28+/m1/s1.
What are the key properties of N-[(2S,3R)-2-[bis(4-bromophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-yl]-1-(2-methoxyphenyl)methanimine?
N-[(2S,3R)-2-[bis(4-bromophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-yl]-1-(2-methoxyphenyl)methanimine has a molecular weight of 568.35 g/mol, XLogP of 6.93, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-2-[bis(4-bromophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-yl]-1-(2-methoxyphenyl)methanimine is sourced from PubChem (CID 67918703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).