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

C24H25N5O5S2 — CID 146291432

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

dimethyl 3-methyl-9-oxo-7-(pyridin-2-ylmethyl)-2,4-bis(1,3-thiazol-2-yl)-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate (PubChem CID 146291432) has the molecular formula C24H25N5O5S2 and a molecular weight of 527.63 g/mol. Its IUPAC name is dimethyl 3-methyl-9-oxo-7-(pyridin-2-ylmethyl)-2,4-bis(1,3-thiazol-2-yl)-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate.

Molecular Properties

• Compound Name: dimethyl 3-methyl-9-oxo-7-(pyridin-2-ylmethyl)-2,4-bis(1,3-thiazol-2-yl)-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate
• PubChem CID: 146291432
• Molecular Formula: C24H25N5O5S2
• Molecular Weight: 527.63 g/mol
• Exact Mass: 527.13
• IUPAC Name: dimethyl 3-methyl-9-oxo-7-(pyridin-2-ylmethyl)-2,4-bis(1,3-thiazol-2-yl)-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate
• SMILES: COC(=O)C12CN(Cc3ccccn3)CC(C(=O)OC)(C1=O)C(c1nccs1)N(C)C2c1nccs1
• InChI: InChI=1S/C24H25N5O5S2/c1-28-16(18-26-8-10-35-18)23(21(31)33-2)13-29(12-15-6-4-5-7-25-15)14-24(20(23)30,22(32)34-3)17(28)19-27-9-11-36-19/h4-11,16-17H,12-14H2,1-3H3
• InChIKey: FNAYCXNOTLGWPC-UHFFFAOYSA-N
• XLogP: 2.13
• TPSA: 114.82 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.63
LogP ≤ 5	2.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

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-7-(pyridin-2-ylmethyl)-2,4-bis(1,3-thiazol-2-yl)-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate?

The IUPAC name of dimethyl 3-methyl-9-oxo-7-(pyridin-2-ylmethyl)-2,4-bis(1,3-thiazol-2-yl)-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate (CID 146291432) is dimethyl 3-methyl-9-oxo-7-(pyridin-2-ylmethyl)-2,4-bis(1,3-thiazol-2-yl)-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate.

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

The canonical SMILES for dimethyl 3-methyl-9-oxo-7-(pyridin-2-ylmethyl)-2,4-bis(1,3-thiazol-2-yl)-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate is COC(=O)C12CN(Cc3ccccn3)CC(C(=O)OC)(C1=O)C(c1nccs1)N(C)C2c1nccs1.

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

The InChIKey is FNAYCXNOTLGWPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O5S2/c1-28-16(18-26-8-10-35-18)23(21(31)33-2)13-29(12-15-6-4-5-7-25-15)14-24(20(23)30,22(32)34-3)17(28)19-27-9-11-36-19/h4-11,16-17H,12-14H2,1-3H3.

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

dimethyl 3-methyl-9-oxo-7-(pyridin-2-ylmethyl)-2,4-bis(1,3-thiazol-2-yl)-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate has a molecular weight of 527.63 g/mol, XLogP of 2.13, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl 3-methyl-9-oxo-7-(pyridin-2-ylmethyl)-2,4-bis(1,3-thiazol-2-yl)-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate is sourced from PubChem (CID 146291432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).