ethyl 3-[[5-(2-cyclohexylethyl)-4,7-dioxo-3H-pyrano[2,3-d]pyrimidin-2-yl]oxyimino]-8-azabicyclo[3.2.1]octane-8-carboxylate

C25H32N4O6 — CID 59389504

About ethyl 3-[[5-(2-cyclohexylethyl)-4,7-dioxo-3H-pyrano[2,3-d]pyrimidin-2-yl]oxyimino]-8-azabicyclo[3.2.1]octane-8-carboxylate

ethyl 3-[[5-(2-cyclohexylethyl)-4,7-dioxo-3H-pyrano[2,3-d]pyrimidin-2-yl]oxyimino]-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 59389504) has the molecular formula C25H32N4O6 and a molecular weight of 484.55 g/mol. Its IUPAC name is ethyl 3-[[5-(2-cyclohexylethyl)-4,7-dioxo-3H-pyrano[2,3-d]pyrimidin-2-yl]oxyimino]-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

• Compound Name: ethyl 3-[[5-(2-cyclohexylethyl)-4,7-dioxo-3H-pyrano[2,3-d]pyrimidin-2-yl]oxyimino]-8-azabicyclo[3.2.1]octane-8-carboxylate
• PubChem CID: 59389504
• Molecular Formula: C25H32N4O6
• Molecular Weight: 484.55 g/mol
• Exact Mass: 484.23
• IUPAC Name: ethyl 3-[[5-(2-cyclohexylethyl)-4,7-dioxo-3H-pyrano[2,3-d]pyrimidin-2-yl]oxyimino]-8-azabicyclo[3.2.1]octane-8-carboxylate
• SMILES: CCOC(=O)N1C2CCC1CC(=NOc1nc3oc(=O)cc(CCC4CCCCC4)c3c(=O)[nH]1)C2
• InChI: InChI=1S/C25H32N4O6/c1-2-33-25(32)29-18-10-11-19(29)14-17(13-18)28-35-24-26-22(31)21-16(12-20(30)34-23(21)27-24)9-8-15-6-4-3-5-7-15/h12,15,18-19H,2-11,13-14H2,1H3,(H,26,27,31)
• InChIKey: AATXFPRFBKRIHV-UHFFFAOYSA-N
• XLogP: 3.91
• TPSA: 127.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.55
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[5-(2-cyclohexylethyl)-4,7-dioxo-3H-pyrano[2,3-d]pyrimidin-2-yl]oxyimino]-8-azabicyclo[3.2.1]octane-8-carboxylate?

The IUPAC name of ethyl 3-[[5-(2-cyclohexylethyl)-4,7-dioxo-3H-pyrano[2,3-d]pyrimidin-2-yl]oxyimino]-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 59389504) is ethyl 3-[[5-(2-cyclohexylethyl)-4,7-dioxo-3H-pyrano[2,3-d]pyrimidin-2-yl]oxyimino]-8-azabicyclo[3.2.1]octane-8-carboxylate.

What is the SMILES notation for ethyl 3-[[5-(2-cyclohexylethyl)-4,7-dioxo-3H-pyrano[2,3-d]pyrimidin-2-yl]oxyimino]-8-azabicyclo[3.2.1]octane-8-carboxylate?

The canonical SMILES for ethyl 3-[[5-(2-cyclohexylethyl)-4,7-dioxo-3H-pyrano[2,3-d]pyrimidin-2-yl]oxyimino]-8-azabicyclo[3.2.1]octane-8-carboxylate is CCOC(=O)N1C2CCC1CC(=NOc1nc3oc(=O)cc(CCC4CCCCC4)c3c(=O)[nH]1)C2.

What is the InChIKey of ethyl 3-[[5-(2-cyclohexylethyl)-4,7-dioxo-3H-pyrano[2,3-d]pyrimidin-2-yl]oxyimino]-8-azabicyclo[3.2.1]octane-8-carboxylate?

The InChIKey is AATXFPRFBKRIHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O6/c1-2-33-25(32)29-18-10-11-19(29)14-17(13-18)28-35-24-26-22(31)21-16(12-20(30)34-23(21)27-24)9-8-15-6-4-3-5-7-15/h12,15,18-19H,2-11,13-14H2,1H3,(H,26,27,31).

What are the key properties of ethyl 3-[[5-(2-cyclohexylethyl)-4,7-dioxo-3H-pyrano[2,3-d]pyrimidin-2-yl]oxyimino]-8-azabicyclo[3.2.1]octane-8-carboxylate?

ethyl 3-[[5-(2-cyclohexylethyl)-4,7-dioxo-3H-pyrano[2,3-d]pyrimidin-2-yl]oxyimino]-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 484.55 g/mol, XLogP of 3.91, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[[5-(2-cyclohexylethyl)-4,7-dioxo-3H-pyrano[2,3-d]pyrimidin-2-yl]oxyimino]-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 59389504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).