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

C30H37N5O2 — CID 40776987

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

4-methoxy-N-[[(2R,4S,5R)-5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzamide (PubChem CID 40776987) has the molecular formula C30H37N5O2 and a molecular weight of 499.66 g/mol. Its IUPAC name is 4-methoxy-N-[[(2R,4S,5R)-5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzamide.

Molecular Properties

• Compound Name: 4-methoxy-N-[[(2R,4S,5R)-5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzamide
• PubChem CID: 40776987
• Molecular Formula: C30H37N5O2
• Molecular Weight: 499.66 g/mol
• Exact Mass: 499.29
• IUPAC Name: 4-methoxy-N-[[(2R,4S,5R)-5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzamide
• SMILES: CCC(CC)c1cc([C@H]2CN3CC[C@H]2C[C@@H]3CNC(=O)c2ccc(OC)cc2)nc(-c2ccncc2)n1
• InChI: InChI=1S/C30H37N5O2/c1-4-20(5-2)27-17-28(34-29(33-27)21-10-13-31-14-11-21)26-19-35-15-12-23(26)16-24(35)18-32-30(36)22-6-8-25(37-3)9-7-22/h6-11,13-14,17,20,23-24,26H,4-5,12,15-16,18-19H2,1-3H3,(H,32,36)/t23-,24+,26-/m0/s1
• InChIKey: CQHGRLXXPWNMFY-GSLIJJQTSA-N
• XLogP: 5.06
• TPSA: 80.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.66
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[[(2R,4S,5R)-5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzamide?

The IUPAC name of 4-methoxy-N-[[(2R,4S,5R)-5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzamide (CID 40776987) is 4-methoxy-N-[[(2R,4S,5R)-5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzamide.

What is the SMILES notation for 4-methoxy-N-[[(2R,4S,5R)-5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzamide?

The canonical SMILES for 4-methoxy-N-[[(2R,4S,5R)-5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzamide is CCC(CC)c1cc([C@H]2CN3CC[C@H]2C[C@@H]3CNC(=O)c2ccc(OC)cc2)nc(-c2ccncc2)n1.

What is the InChIKey of 4-methoxy-N-[[(2R,4S,5R)-5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzamide?

The InChIKey is CQHGRLXXPWNMFY-GSLIJJQTSA-N. The full InChI is InChI=1S/C30H37N5O2/c1-4-20(5-2)27-17-28(34-29(33-27)21-10-13-31-14-11-21)26-19-35-15-12-23(26)16-24(35)18-32-30(36)22-6-8-25(37-3)9-7-22/h6-11,13-14,17,20,23-24,26H,4-5,12,15-16,18-19H2,1-3H3,(H,32,36)/t23-,24+,26-/m0/s1.

What are the key properties of 4-methoxy-N-[[(2R,4S,5R)-5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzamide?

4-methoxy-N-[[(2R,4S,5R)-5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzamide has a molecular weight of 499.66 g/mol, XLogP of 5.06, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methoxy-N-[[(2R,4S,5R)-5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzamide is sourced from PubChem (CID 40776987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).