2-methoxy-N-[[(2R,4S,5R)-5-[6-(2-methoxyphenyl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]acetamide

C23H30N4O3 — CID 40776909

IUPAC2-methoxy-N-[[(2R,4S,5R)-5-[6-(2-methoxyphenyl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]acetamide
SMILESCOCC(=O)NC[C@H]1C[C@@H]2CCN1C[C@@H]2c1cc(-c2ccccc2OC)nc(C)n1
InChIInChI=1S/C23H30N4O3/c1-15-25-20(18-6-4-5-7-22(18)30-3)11-21(26-15)19-13-27-9-8-16(19)10-17(27)12-24-23(28)14-29-2/h4-7,11,16-17,19H,8-10,12-14H2,1-3H3,(H,24,28)/t16-,17+,19-/m0/s1
InChIKeyCYYHHSFTAGBNEM-SCTDSRPQSA-N
MW410.52 g/mol
LogP2.40
Rot. Bonds7

About 2-methoxy-N-[[(2R,4S,5R)-5-[6-(2-methoxyphenyl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]acetamide

2-methoxy-N-[[(2R,4S,5R)-5-[6-(2-methoxyphenyl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]acetamide (PubChem CID 40776909) has the molecular formula C23H30N4O3 and a molecular weight of 410.52 g/mol. Its IUPAC name is 2-methoxy-N-[[(2R,4S,5R)-5-[6-(2-methoxyphenyl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]acetamide.

Molecular Properties

Compound Name2-methoxy-N-[[(2R,4S,5R)-5-[6-(2-methoxyphenyl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]acetamide
PubChem CID40776909
Molecular FormulaC23H30N4O3
Molecular Weight410.52 g/mol
Exact Mass410.23
IUPAC Name2-methoxy-N-[[(2R,4S,5R)-5-[6-(2-methoxyphenyl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]acetamide
SMILESCOCC(=O)NC[C@H]1C[C@@H]2CCN1C[C@@H]2c1cc(-c2ccccc2OC)nc(C)n1
InChIInChI=1S/C23H30N4O3/c1-15-25-20(18-6-4-5-7-22(18)30-3)11-21(26-15)19-13-27-9-8-16(19)10-17(27)12-24-23(28)14-29-2/h4-7,11,16-17,19H,8-10,12-14H2,1-3H3,(H,24,28)/t16-,17+,19-/m0/s1
InChIKeyCYYHHSFTAGBNEM-SCTDSRPQSA-N
XLogP2.40
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.52
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-methoxy-N-[[(2R,4S,5R)-5-[6-(2-methoxyphenyl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-N-[[(2R,4S,5R)-5-[6-(2-methoxyphenyl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]acetamide?
The IUPAC name of 2-methoxy-N-[[(2R,4S,5R)-5-[6-(2-methoxyphenyl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]acetamide (CID 40776909) is 2-methoxy-N-[[(2R,4S,5R)-5-[6-(2-methoxyphenyl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]acetamide.
What is the SMILES notation for 2-methoxy-N-[[(2R,4S,5R)-5-[6-(2-methoxyphenyl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]acetamide?
The canonical SMILES for 2-methoxy-N-[[(2R,4S,5R)-5-[6-(2-methoxyphenyl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]acetamide is COCC(=O)NC[C@H]1C[C@@H]2CCN1C[C@@H]2c1cc(-c2ccccc2OC)nc(C)n1.
What is the InChIKey of 2-methoxy-N-[[(2R,4S,5R)-5-[6-(2-methoxyphenyl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]acetamide?
The InChIKey is CYYHHSFTAGBNEM-SCTDSRPQSA-N. The full InChI is InChI=1S/C23H30N4O3/c1-15-25-20(18-6-4-5-7-22(18)30-3)11-21(26-15)19-13-27-9-8-16(19)10-17(27)12-24-23(28)14-29-2/h4-7,11,16-17,19H,8-10,12-14H2,1-3H3,(H,24,28)/t16-,17+,19-/m0/s1.
What are the key properties of 2-methoxy-N-[[(2R,4S,5R)-5-[6-(2-methoxyphenyl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]acetamide?
2-methoxy-N-[[(2R,4S,5R)-5-[6-(2-methoxyphenyl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]acetamide has a molecular weight of 410.52 g/mol, XLogP of 2.40, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-N-[[(2R,4S,5R)-5-[6-(2-methoxyphenyl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]acetamide is sourced from PubChem (CID 40776909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).