N-[[5-[6-[4-(dimethylamino)phenyl]-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-2-phenoxyacetamide

C29H35N5O2 — CID 74505655

IUPACN-[[5-[6-[4-(dimethylamino)phenyl]-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-2-phenoxyacetamide
SMILESCc1nc(-c2ccc(N(C)C)cc2)cc(C2CN3CCC2CC3CNC(=O)COc2ccccc2)n1
InChIInChI=1S/C29H35N5O2/c1-20-31-27(21-9-11-23(12-10-21)33(2)3)16-28(32-20)26-18-34-14-13-22(26)15-24(34)17-30-29(35)19-36-25-7-5-4-6-8-25/h4-12,16,22,24,26H,13-15,17-19H2,1-3H3,(H,30,35)
InChIKeyKQBOIZTWXBPPCL-UHFFFAOYSA-N
MW485.63 g/mol
LogP3.89
Rot. Bonds8

About N-[[5-[6-[4-(dimethylamino)phenyl]-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-2-phenoxyacetamide

N-[[5-[6-[4-(dimethylamino)phenyl]-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-2-phenoxyacetamide (PubChem CID 74505655) has the molecular formula C29H35N5O2 and a molecular weight of 485.63 g/mol. Its IUPAC name is N-[[5-[6-[4-(dimethylamino)phenyl]-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-2-phenoxyacetamide.

Molecular Properties

Compound NameN-[[5-[6-[4-(dimethylamino)phenyl]-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-2-phenoxyacetamide
PubChem CID74505655
Molecular FormulaC29H35N5O2
Molecular Weight485.63 g/mol
Exact Mass485.28
IUPAC NameN-[[5-[6-[4-(dimethylamino)phenyl]-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-2-phenoxyacetamide
SMILESCc1nc(-c2ccc(N(C)C)cc2)cc(C2CN3CCC2CC3CNC(=O)COc2ccccc2)n1
InChIInChI=1S/C29H35N5O2/c1-20-31-27(21-9-11-23(12-10-21)33(2)3)16-28(32-20)26-18-34-14-13-22(26)15-24(34)17-30-29(35)19-36-25-7-5-4-6-8-25/h4-12,16,22,24,26H,13-15,17-19H2,1-3H3,(H,30,35)
InChIKeyKQBOIZTWXBPPCL-UHFFFAOYSA-N
XLogP3.89
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.63
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[(2R,4S,5S)-5-[6-[4-(dimethylamino)phenyl]-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-2-phenoxyacetamide
CID 163143365
N-[[5-[6-[4-(dimethylamino)phenyl]-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzamide
CID 74505675
N-[[(2R,4S,5S)-5-[6-[4-(dimethylamino)phenyl]-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]acetamide
CID 163180110
2-[2-[[5-[6-[4-(dimethylamino)phenyl]-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methylamino]-2-oxoethyl]sulfanylacetic acid
CID 74734458
N-[[(2R,4S,5R)-5-(2-methyl-6-thiophen-2-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-2-phenoxyacetamide
CID 26742386
[(2R,4S,5R)-5-[6-[4-(dimethylamino)phenyl]-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl N-propan-2-ylcarbamate
CID 26742356
3,3-dimethyl-5-[[(2R,4S,5R)-5-(2-methyl-6-phenylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methylamino]-5-oxopentanoic acid
CID 26742376
2-[[(2R,4S,5R)-5-(2-methyl-6-phenylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methylcarbamoyl]benzoic acid
CID 26742370
N-[4-[[(2R,4S,5R)-5-[6-[4-(dimethylamino)phenyl]-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methylsulfamoyl]phenyl]acetamide
CID 40776839
1-[[(2R,4S,5R)-5-(2-methyl-6-phenylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-propan-2-ylurea
CID 26742382
N-[[(2R,4S,5R)-5-[6-(2-bromophenyl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-2-methoxyacetamide
CID 40777105
N-[[5-[6-(4-fluorophenyl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]acetamide
CID 74734326

Frequently Asked Questions

What is the IUPAC name of N-[[5-[6-[4-(dimethylamino)phenyl]-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-2-phenoxyacetamide?
The IUPAC name of N-[[5-[6-[4-(dimethylamino)phenyl]-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-2-phenoxyacetamide (CID 74505655) is N-[[5-[6-[4-(dimethylamino)phenyl]-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-2-phenoxyacetamide.
What is the SMILES notation for N-[[5-[6-[4-(dimethylamino)phenyl]-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-2-phenoxyacetamide?
The canonical SMILES for N-[[5-[6-[4-(dimethylamino)phenyl]-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-2-phenoxyacetamide is Cc1nc(-c2ccc(N(C)C)cc2)cc(C2CN3CCC2CC3CNC(=O)COc2ccccc2)n1.
What is the InChIKey of N-[[5-[6-[4-(dimethylamino)phenyl]-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-2-phenoxyacetamide?
The InChIKey is KQBOIZTWXBPPCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N5O2/c1-20-31-27(21-9-11-23(12-10-21)33(2)3)16-28(32-20)26-18-34-14-13-22(26)15-24(34)17-30-29(35)19-36-25-7-5-4-6-8-25/h4-12,16,22,24,26H,13-15,17-19H2,1-3H3,(H,30,35).
What are the key properties of N-[[5-[6-[4-(dimethylamino)phenyl]-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-2-phenoxyacetamide?
N-[[5-[6-[4-(dimethylamino)phenyl]-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-2-phenoxyacetamide has a molecular weight of 485.63 g/mol, XLogP of 3.89, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[6-[4-(dimethylamino)phenyl]-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-2-phenoxyacetamide is sourced from PubChem (CID 74505655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).