N-[[(2R,4S,5R)-5-[6-(3,4-dimethoxyphenyl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]cyclobutanecarboxamide

C26H34N4O3 — CID 40776831

IUPACN-[[(2R,4S,5R)-5-[6-(3,4-dimethoxyphenyl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]cyclobutanecarboxamide
SMILESCOc1ccc(-c2cc([C@H]3CN4CC[C@H]3C[C@@H]4CNC(=O)C3CCC3)nc(C)n2)cc1OC
InChIInChI=1S/C26H34N4O3/c1-16-28-22(19-7-8-24(32-2)25(12-19)33-3)13-23(29-16)21-15-30-10-9-18(21)11-20(30)14-27-26(31)17-5-4-6-17/h7-8,12-13,17-18,20-21H,4-6,9-11,14-15H2,1-3H3,(H,27,31)/t18-,20+,21-/m0/s1
InChIKeyJRCMORDRHIUCMZ-TYPHKJRUSA-N
MW450.58 g/mol
LogP3.56
Rot. Bonds7

About N-[[(2R,4S,5R)-5-[6-(3,4-dimethoxyphenyl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]cyclobutanecarboxamide

N-[[(2R,4S,5R)-5-[6-(3,4-dimethoxyphenyl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]cyclobutanecarboxamide (PubChem CID 40776831) has the molecular formula C26H34N4O3 and a molecular weight of 450.58 g/mol. Its IUPAC name is N-[[(2R,4S,5R)-5-[6-(3,4-dimethoxyphenyl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]cyclobutanecarboxamide.

Molecular Properties

Compound NameN-[[(2R,4S,5R)-5-[6-(3,4-dimethoxyphenyl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]cyclobutanecarboxamide
PubChem CID40776831
Molecular FormulaC26H34N4O3
Molecular Weight450.58 g/mol
Exact Mass450.26
IUPAC NameN-[[(2R,4S,5R)-5-[6-(3,4-dimethoxyphenyl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]cyclobutanecarboxamide
SMILESCOc1ccc(-c2cc([C@H]3CN4CC[C@H]3C[C@@H]4CNC(=O)C3CCC3)nc(C)n2)cc1OC
InChIInChI=1S/C26H34N4O3/c1-16-28-22(19-7-8-24(32-2)25(12-19)33-3)13-23(29-16)21-15-30-10-9-18(21)11-20(30)14-27-26(31)17-5-4-6-17/h7-8,12-13,17-18,20-21H,4-6,9-11,14-15H2,1-3H3,(H,27,31)/t18-,20+,21-/m0/s1
InChIKeyJRCMORDRHIUCMZ-TYPHKJRUSA-N
XLogP3.56
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.58
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[[(2R,4S,5R)-5-[6-(3,4-dimethoxyphenyl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]cyclobutanecarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[(2R,4S,5R)-5-[6-(3,4-dimethoxyphenyl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]cyclobutanecarboxamide?
The IUPAC name of N-[[(2R,4S,5R)-5-[6-(3,4-dimethoxyphenyl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]cyclobutanecarboxamide (CID 40776831) is N-[[(2R,4S,5R)-5-[6-(3,4-dimethoxyphenyl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]cyclobutanecarboxamide.
What is the SMILES notation for N-[[(2R,4S,5R)-5-[6-(3,4-dimethoxyphenyl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]cyclobutanecarboxamide?
The canonical SMILES for N-[[(2R,4S,5R)-5-[6-(3,4-dimethoxyphenyl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]cyclobutanecarboxamide is COc1ccc(-c2cc([C@H]3CN4CC[C@H]3C[C@@H]4CNC(=O)C3CCC3)nc(C)n2)cc1OC.
What is the InChIKey of N-[[(2R,4S,5R)-5-[6-(3,4-dimethoxyphenyl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]cyclobutanecarboxamide?
The InChIKey is JRCMORDRHIUCMZ-TYPHKJRUSA-N. The full InChI is InChI=1S/C26H34N4O3/c1-16-28-22(19-7-8-24(32-2)25(12-19)33-3)13-23(29-16)21-15-30-10-9-18(21)11-20(30)14-27-26(31)17-5-4-6-17/h7-8,12-13,17-18,20-21H,4-6,9-11,14-15H2,1-3H3,(H,27,31)/t18-,20+,21-/m0/s1.
What are the key properties of N-[[(2R,4S,5R)-5-[6-(3,4-dimethoxyphenyl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]cyclobutanecarboxamide?
N-[[(2R,4S,5R)-5-[6-(3,4-dimethoxyphenyl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]cyclobutanecarboxamide has a molecular weight of 450.58 g/mol, XLogP of 3.56, 7 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-(3,4-dimethoxyphenyl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]cyclobutanecarboxamide is sourced from PubChem (CID 40776831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).