dimethyl 4-methyl-11-oxo-8,10-dipyridin-2-yl-9-(pyridin-2-ylmethyl)-4,9-diazabicyclo[5.3.1]undecane-1,7-dicarboxylate

C30H33N5O5 — CID 58108009

About dimethyl 4-methyl-11-oxo-8,10-dipyridin-2-yl-9-(pyridin-2-ylmethyl)-4,9-diazabicyclo[5.3.1]undecane-1,7-dicarboxylate

dimethyl 4-methyl-11-oxo-8,10-dipyridin-2-yl-9-(pyridin-2-ylmethyl)-4,9-diazabicyclo[5.3.1]undecane-1,7-dicarboxylate (PubChem CID 58108009) has the molecular formula C30H33N5O5 and a molecular weight of 543.62 g/mol. Its IUPAC name is dimethyl 4-methyl-11-oxo-8,10-dipyridin-2-yl-9-(pyridin-2-ylmethyl)-4,9-diazabicyclo[5.3.1]undecane-1,7-dicarboxylate.

Molecular Properties

• Compound Name: dimethyl 4-methyl-11-oxo-8,10-dipyridin-2-yl-9-(pyridin-2-ylmethyl)-4,9-diazabicyclo[5.3.1]undecane-1,7-dicarboxylate
• PubChem CID: 58108009
• Molecular Formula: C30H33N5O5
• Molecular Weight: 543.62 g/mol
• Exact Mass: 543.25
• IUPAC Name: dimethyl 4-methyl-11-oxo-8,10-dipyridin-2-yl-9-(pyridin-2-ylmethyl)-4,9-diazabicyclo[5.3.1]undecane-1,7-dicarboxylate
• SMILES: COC(=O)C12CCN(C)CCC(C(=O)OC)(C1=O)C(c1ccccn1)N(Cc1ccccn1)C2c1ccccn1
• InChI: InChI=1S/C30H33N5O5/c1-34-18-13-29(27(37)39-2)24(22-11-5-8-16-32-22)35(20-21-10-4-7-15-31-21)25(23-12-6-9-17-33-23)30(14-19-34,26(29)36)28(38)40-3/h4-12,15-17,24-25H,13-14,18-20H2,1-3H3
• InChIKey: AGNLTIHMPNSYFF-UHFFFAOYSA-N
• XLogP: 2.78
• TPSA: 114.82 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.62
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dimethyl 4-methyl-11-oxo-8,10-dipyridin-2-yl-9-(pyridin-2-ylmethyl)-4,9-diazabicyclo[5.3.1]undecane-1,7-dicarboxylate?

The IUPAC name of dimethyl 4-methyl-11-oxo-8,10-dipyridin-2-yl-9-(pyridin-2-ylmethyl)-4,9-diazabicyclo[5.3.1]undecane-1,7-dicarboxylate (CID 58108009) is dimethyl 4-methyl-11-oxo-8,10-dipyridin-2-yl-9-(pyridin-2-ylmethyl)-4,9-diazabicyclo[5.3.1]undecane-1,7-dicarboxylate.

What is the SMILES notation for dimethyl 4-methyl-11-oxo-8,10-dipyridin-2-yl-9-(pyridin-2-ylmethyl)-4,9-diazabicyclo[5.3.1]undecane-1,7-dicarboxylate?

The canonical SMILES for dimethyl 4-methyl-11-oxo-8,10-dipyridin-2-yl-9-(pyridin-2-ylmethyl)-4,9-diazabicyclo[5.3.1]undecane-1,7-dicarboxylate is COC(=O)C12CCN(C)CCC(C(=O)OC)(C1=O)C(c1ccccn1)N(Cc1ccccn1)C2c1ccccn1.

What is the InChIKey of dimethyl 4-methyl-11-oxo-8,10-dipyridin-2-yl-9-(pyridin-2-ylmethyl)-4,9-diazabicyclo[5.3.1]undecane-1,7-dicarboxylate?

The InChIKey is AGNLTIHMPNSYFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N5O5/c1-34-18-13-29(27(37)39-2)24(22-11-5-8-16-32-22)35(20-21-10-4-7-15-31-21)25(23-12-6-9-17-33-23)30(14-19-34,26(29)36)28(38)40-3/h4-12,15-17,24-25H,13-14,18-20H2,1-3H3.

What are the key properties of dimethyl 4-methyl-11-oxo-8,10-dipyridin-2-yl-9-(pyridin-2-ylmethyl)-4,9-diazabicyclo[5.3.1]undecane-1,7-dicarboxylate?

dimethyl 4-methyl-11-oxo-8,10-dipyridin-2-yl-9-(pyridin-2-ylmethyl)-4,9-diazabicyclo[5.3.1]undecane-1,7-dicarboxylate has a molecular weight of 543.62 g/mol, XLogP of 2.78, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl 4-methyl-11-oxo-8,10-dipyridin-2-yl-9-(pyridin-2-ylmethyl)-4,9-diazabicyclo[5.3.1]undecane-1,7-dicarboxylate is sourced from PubChem (CID 58108009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).