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

C29H31N5O5 — CID 132508634

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

dimethyl 3-methyl-9-oxo-2,4-dipyridin-2-yl-7-(1-pyridin-2-ylethyl)-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate (PubChem CID 132508634) has the molecular formula C29H31N5O5 and a molecular weight of 529.60 g/mol. Its IUPAC name is dimethyl 3-methyl-9-oxo-2,4-dipyridin-2-yl-7-(1-pyridin-2-ylethyl)-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate.

Molecular Properties

• Compound Name: dimethyl 3-methyl-9-oxo-2,4-dipyridin-2-yl-7-(1-pyridin-2-ylethyl)-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate
• PubChem CID: 132508634
• Molecular Formula: C29H31N5O5
• Molecular Weight: 529.60 g/mol
• Exact Mass: 529.23
• IUPAC Name: dimethyl 3-methyl-9-oxo-2,4-dipyridin-2-yl-7-(1-pyridin-2-ylethyl)-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate
• SMILES: COC(=O)C12CN(C(C)c3ccccn3)CC(C(=O)OC)(C1=O)C(c1ccccn1)N(C)C2c1ccccn1
• InChI: InChI=1S/C29H31N5O5/c1-19(20-11-5-8-14-30-20)34-17-28(26(36)38-3)23(21-12-6-9-15-31-21)33(2)24(22-13-7-10-16-32-22)29(18-34,25(28)35)27(37)39-4/h5-16,19,23-24H,17-18H2,1-4H3
• InChIKey: KRBFYSWYHSDJFP-UHFFFAOYSA-N
• XLogP: 2.56
• TPSA: 114.82 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.60
LogP ≤ 5	2.56
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 3-methyl-9-oxo-2,4-dipyridin-2-yl-7-(1-pyridin-2-ylethyl)-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate?

The IUPAC name of dimethyl 3-methyl-9-oxo-2,4-dipyridin-2-yl-7-(1-pyridin-2-ylethyl)-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate (CID 132508634) is dimethyl 3-methyl-9-oxo-2,4-dipyridin-2-yl-7-(1-pyridin-2-ylethyl)-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate.

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

The canonical SMILES for dimethyl 3-methyl-9-oxo-2,4-dipyridin-2-yl-7-(1-pyridin-2-ylethyl)-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate is COC(=O)C12CN(C(C)c3ccccn3)CC(C(=O)OC)(C1=O)C(c1ccccn1)N(C)C2c1ccccn1.

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

The InChIKey is KRBFYSWYHSDJFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N5O5/c1-19(20-11-5-8-14-30-20)34-17-28(26(36)38-3)23(21-12-6-9-15-31-21)33(2)24(22-13-7-10-16-32-22)29(18-34,25(28)35)27(37)39-4/h5-16,19,23-24H,17-18H2,1-4H3.

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

dimethyl 3-methyl-9-oxo-2,4-dipyridin-2-yl-7-(1-pyridin-2-ylethyl)-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate has a molecular weight of 529.60 g/mol, XLogP of 2.56, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl 3-methyl-9-oxo-2,4-dipyridin-2-yl-7-(1-pyridin-2-ylethyl)-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate is sourced from PubChem (CID 132508634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).