dimethyl 9-oxo-7-propan-2-yl-2,4-dipyridin-2-yl-3-(pyridin-2-ylmethyl)-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate

C30H33N5O5 — CID 102414044

About dimethyl 9-oxo-7-propan-2-yl-2,4-dipyridin-2-yl-3-(pyridin-2-ylmethyl)-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate

dimethyl 9-oxo-7-propan-2-yl-2,4-dipyridin-2-yl-3-(pyridin-2-ylmethyl)-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate (PubChem CID 102414044) has the molecular formula C30H33N5O5 and a molecular weight of 543.62 g/mol. Its IUPAC name is dimethyl 9-oxo-7-propan-2-yl-2,4-dipyridin-2-yl-3-(pyridin-2-ylmethyl)-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate.

Molecular Properties

• Compound Name: dimethyl 9-oxo-7-propan-2-yl-2,4-dipyridin-2-yl-3-(pyridin-2-ylmethyl)-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate
• PubChem CID: 102414044
• Molecular Formula: C30H33N5O5
• Molecular Weight: 543.62 g/mol
• Exact Mass: 543.25
• IUPAC Name: dimethyl 9-oxo-7-propan-2-yl-2,4-dipyridin-2-yl-3-(pyridin-2-ylmethyl)-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate
• SMILES: COC(=O)C12CN(C(C)C)CC(C(=O)OC)(C1=O)C(c1ccccn1)N(Cc1ccccn1)C2c1ccccn1
• InChI: InChI=1S/C30H33N5O5/c1-20(2)34-18-29(27(37)39-3)24(22-12-6-9-15-32-22)35(17-21-11-5-8-14-31-21)25(23-13-7-10-16-33-23)30(19-34,26(29)36)28(38)40-4/h5-16,20,24-25H,17-19H2,1-4H3
• InChIKey: QPRNSBUUNXLGQP-UHFFFAOYSA-N
• XLogP: 2.78
• TPSA: 114.82 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• 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 9-oxo-7-propan-2-yl-2,4-dipyridin-2-yl-3-(pyridin-2-ylmethyl)-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate?

The IUPAC name of dimethyl 9-oxo-7-propan-2-yl-2,4-dipyridin-2-yl-3-(pyridin-2-ylmethyl)-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate (CID 102414044) is dimethyl 9-oxo-7-propan-2-yl-2,4-dipyridin-2-yl-3-(pyridin-2-ylmethyl)-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate.

What is the SMILES notation for dimethyl 9-oxo-7-propan-2-yl-2,4-dipyridin-2-yl-3-(pyridin-2-ylmethyl)-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate?

The canonical SMILES for dimethyl 9-oxo-7-propan-2-yl-2,4-dipyridin-2-yl-3-(pyridin-2-ylmethyl)-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate is COC(=O)C12CN(C(C)C)CC(C(=O)OC)(C1=O)C(c1ccccn1)N(Cc1ccccn1)C2c1ccccn1.

What is the InChIKey of dimethyl 9-oxo-7-propan-2-yl-2,4-dipyridin-2-yl-3-(pyridin-2-ylmethyl)-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate?

The InChIKey is QPRNSBUUNXLGQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N5O5/c1-20(2)34-18-29(27(37)39-3)24(22-12-6-9-15-32-22)35(17-21-11-5-8-14-31-21)25(23-13-7-10-16-33-23)30(19-34,26(29)36)28(38)40-4/h5-16,20,24-25H,17-19H2,1-4H3.

What are the key properties of dimethyl 9-oxo-7-propan-2-yl-2,4-dipyridin-2-yl-3-(pyridin-2-ylmethyl)-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate?

dimethyl 9-oxo-7-propan-2-yl-2,4-dipyridin-2-yl-3-(pyridin-2-ylmethyl)-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate has a molecular weight of 543.62 g/mol, XLogP of 2.78, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl 9-oxo-7-propan-2-yl-2,4-dipyridin-2-yl-3-(pyridin-2-ylmethyl)-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate is sourced from PubChem (CID 102414044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).