4-[5-[(3R,4S,6R)-6-[[(4-methoxyphenyl)methylamino]methyl]-1-azabicyclo[2.2.2]octan-3-yl]-1-methylpyrazol-3-yl]-N,N-dimethylaniline

C28H37N5O — CID 44716322

IUPAC4-[5-[(3R,4S,6R)-6-[[(4-methoxyphenyl)methylamino]methyl]-1-azabicyclo[2.2.2]octan-3-yl]-1-methylpyrazol-3-yl]-N,N-dimethylaniline
SMILESCOc1ccc(CNC[C@H]2C[C@@H]3CCN2C[C@@H]3c2cc(-c3ccc(N(C)C)cc3)nn2C)cc1
InChIInChI=1S/C28H37N5O/c1-31(2)23-9-7-21(8-10-23)27-16-28(32(3)30-27)26-19-33-14-13-22(26)15-24(33)18-29-17-20-5-11-25(34-4)12-6-20/h5-12,16,22,24,26,29H,13-15,17-19H2,1-4H3/t22-,24+,26-/m0/s1
InChIKeyIFEZRHYGEBJDIT-FBILRYNDSA-N
MW459.64 g/mol
LogP4.13
Rot. Bonds8

About 4-[5-[(3R,4S,6R)-6-[[(4-methoxyphenyl)methylamino]methyl]-1-azabicyclo[2.2.2]octan-3-yl]-1-methylpyrazol-3-yl]-N,N-dimethylaniline

4-[5-[(3R,4S,6R)-6-[[(4-methoxyphenyl)methylamino]methyl]-1-azabicyclo[2.2.2]octan-3-yl]-1-methylpyrazol-3-yl]-N,N-dimethylaniline (PubChem CID 44716322) has the molecular formula C28H37N5O and a molecular weight of 459.64 g/mol. Its IUPAC name is 4-[5-[(3R,4S,6R)-6-[[(4-methoxyphenyl)methylamino]methyl]-1-azabicyclo[2.2.2]octan-3-yl]-1-methylpyrazol-3-yl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[5-[(3R,4S,6R)-6-[[(4-methoxyphenyl)methylamino]methyl]-1-azabicyclo[2.2.2]octan-3-yl]-1-methylpyrazol-3-yl]-N,N-dimethylaniline
PubChem CID44716322
Molecular FormulaC28H37N5O
Molecular Weight459.64 g/mol
Exact Mass459.30
IUPAC Name4-[5-[(3R,4S,6R)-6-[[(4-methoxyphenyl)methylamino]methyl]-1-azabicyclo[2.2.2]octan-3-yl]-1-methylpyrazol-3-yl]-N,N-dimethylaniline
SMILESCOc1ccc(CNC[C@H]2C[C@@H]3CCN2C[C@@H]3c2cc(-c3ccc(N(C)C)cc3)nn2C)cc1
InChIInChI=1S/C28H37N5O/c1-31(2)23-9-7-21(8-10-23)27-16-28(32(3)30-27)26-19-33-14-13-22(26)15-24(33)18-29-17-20-5-11-25(34-4)12-6-20/h5-12,16,22,24,26,29H,13-15,17-19H2,1-4H3/t22-,24+,26-/m0/s1
InChIKeyIFEZRHYGEBJDIT-FBILRYNDSA-N
XLogP4.13
TPSA45.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.64
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[5-[(3R,4S,6R)-6-[[(4-methoxyphenyl)methylamino]methyl]-1-azabicyclo[2.2.2]octan-3-yl]-1-methylpyrazol-3-yl]-N,N-dimethylaniline 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 4-[5-[(3R,4S,6R)-6-[[(4-methoxyphenyl)methylamino]methyl]-1-azabicyclo[2.2.2]octan-3-yl]-1-methylpyrazol-3-yl]-N,N-dimethylaniline?
The IUPAC name of 4-[5-[(3R,4S,6R)-6-[[(4-methoxyphenyl)methylamino]methyl]-1-azabicyclo[2.2.2]octan-3-yl]-1-methylpyrazol-3-yl]-N,N-dimethylaniline (CID 44716322) is 4-[5-[(3R,4S,6R)-6-[[(4-methoxyphenyl)methylamino]methyl]-1-azabicyclo[2.2.2]octan-3-yl]-1-methylpyrazol-3-yl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[5-[(3R,4S,6R)-6-[[(4-methoxyphenyl)methylamino]methyl]-1-azabicyclo[2.2.2]octan-3-yl]-1-methylpyrazol-3-yl]-N,N-dimethylaniline?
The canonical SMILES for 4-[5-[(3R,4S,6R)-6-[[(4-methoxyphenyl)methylamino]methyl]-1-azabicyclo[2.2.2]octan-3-yl]-1-methylpyrazol-3-yl]-N,N-dimethylaniline is COc1ccc(CNC[C@H]2C[C@@H]3CCN2C[C@@H]3c2cc(-c3ccc(N(C)C)cc3)nn2C)cc1.
What is the InChIKey of 4-[5-[(3R,4S,6R)-6-[[(4-methoxyphenyl)methylamino]methyl]-1-azabicyclo[2.2.2]octan-3-yl]-1-methylpyrazol-3-yl]-N,N-dimethylaniline?
The InChIKey is IFEZRHYGEBJDIT-FBILRYNDSA-N. The full InChI is InChI=1S/C28H37N5O/c1-31(2)23-9-7-21(8-10-23)27-16-28(32(3)30-27)26-19-33-14-13-22(26)15-24(33)18-29-17-20-5-11-25(34-4)12-6-20/h5-12,16,22,24,26,29H,13-15,17-19H2,1-4H3/t22-,24+,26-/m0/s1.
What are the key properties of 4-[5-[(3R,4S,6R)-6-[[(4-methoxyphenyl)methylamino]methyl]-1-azabicyclo[2.2.2]octan-3-yl]-1-methylpyrazol-3-yl]-N,N-dimethylaniline?
4-[5-[(3R,4S,6R)-6-[[(4-methoxyphenyl)methylamino]methyl]-1-azabicyclo[2.2.2]octan-3-yl]-1-methylpyrazol-3-yl]-N,N-dimethylaniline has a molecular weight of 459.64 g/mol, XLogP of 4.13, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(3R,4S,6R)-6-[[(4-methoxyphenyl)methylamino]methyl]-1-azabicyclo[2.2.2]octan-3-yl]-1-methylpyrazol-3-yl]-N,N-dimethylaniline is sourced from PubChem (CID 44716322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).