N-[[(2R,4S,5R)-5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-2-phenoxyacetamide

C30H37N5O2 — CID 40776966

IUPACN-[[(2R,4S,5R)-5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-2-phenoxyacetamide
SMILESCCC(CC)c1cc([C@H]2CN3CC[C@H]2C[C@@H]3CNC(=O)COc2ccccc2)nc(-c2ccncc2)n1
InChIInChI=1S/C30H37N5O2/c1-3-21(4-2)27-17-28(34-30(33-27)22-10-13-31-14-11-22)26-19-35-15-12-23(26)16-24(35)18-32-29(36)20-37-25-8-6-5-7-9-25/h5-11,13-14,17,21,23-24,26H,3-4,12,15-16,18-20H2,1-2H3,(H,32,36)/t23-,24+,26-/m0/s1
InChIKeyVRRKPLUSPCWAJF-GSLIJJQTSA-N
MW499.66 g/mol
LogP4.82
Rot. Bonds10

About N-[[(2R,4S,5R)-5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-2-phenoxyacetamide

N-[[(2R,4S,5R)-5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-2-phenoxyacetamide (PubChem CID 40776966) has the molecular formula C30H37N5O2 and a molecular weight of 499.66 g/mol. Its IUPAC name is N-[[(2R,4S,5R)-5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-2-phenoxyacetamide.

Molecular Properties

Compound NameN-[[(2R,4S,5R)-5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-2-phenoxyacetamide
PubChem CID40776966
Molecular FormulaC30H37N5O2
Molecular Weight499.66 g/mol
Exact Mass499.29
IUPAC NameN-[[(2R,4S,5R)-5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-2-phenoxyacetamide
SMILESCCC(CC)c1cc([C@H]2CN3CC[C@H]2C[C@@H]3CNC(=O)COc2ccccc2)nc(-c2ccncc2)n1
InChIInChI=1S/C30H37N5O2/c1-3-21(4-2)27-17-28(34-30(33-27)22-10-13-31-14-11-22)26-19-35-15-12-23(26)16-24(35)18-32-29(36)20-37-25-8-6-5-7-9-25/h5-11,13-14,17,21,23-24,26H,3-4,12,15-16,18-20H2,1-2H3,(H,32,36)/t23-,24+,26-/m0/s1
InChIKeyVRRKPLUSPCWAJF-GSLIJJQTSA-N
XLogP4.82
TPSA80.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.66
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[[(2R,4S,5R)-5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-2-phenoxyacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[(2R,4S,5R)-5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-2-phenoxyacetamide?
The IUPAC name of N-[[(2R,4S,5R)-5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-2-phenoxyacetamide (CID 40776966) is N-[[(2R,4S,5R)-5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-2-phenoxyacetamide.
What is the SMILES notation for N-[[(2R,4S,5R)-5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-2-phenoxyacetamide?
The canonical SMILES for N-[[(2R,4S,5R)-5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-2-phenoxyacetamide is CCC(CC)c1cc([C@H]2CN3CC[C@H]2C[C@@H]3CNC(=O)COc2ccccc2)nc(-c2ccncc2)n1.
What is the InChIKey of N-[[(2R,4S,5R)-5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-2-phenoxyacetamide?
The InChIKey is VRRKPLUSPCWAJF-GSLIJJQTSA-N. The full InChI is InChI=1S/C30H37N5O2/c1-3-21(4-2)27-17-28(34-30(33-27)22-10-13-31-14-11-22)26-19-35-15-12-23(26)16-24(35)18-32-29(36)20-37-25-8-6-5-7-9-25/h5-11,13-14,17,21,23-24,26H,3-4,12,15-16,18-20H2,1-2H3,(H,32,36)/t23-,24+,26-/m0/s1.
What are the key properties of N-[[(2R,4S,5R)-5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-2-phenoxyacetamide?
N-[[(2R,4S,5R)-5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-2-phenoxyacetamide has a molecular weight of 499.66 g/mol, XLogP of 4.82, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R,4S,5R)-5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-2-phenoxyacetamide is sourced from PubChem (CID 40776966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).