ethyl (E,3R)-3-(2-propan-2-ylpyrimidin-5-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)non-4-enoate

C26H36N4O2 — CID 11224366

About ethyl (E,3R)-3-(2-propan-2-ylpyrimidin-5-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)non-4-enoate

ethyl (E,3R)-3-(2-propan-2-ylpyrimidin-5-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)non-4-enoate (PubChem CID 11224366) has the molecular formula C26H36N4O2 and a molecular weight of 436.60 g/mol. Its IUPAC name is ethyl (E,3R)-3-(2-propan-2-ylpyrimidin-5-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)non-4-enoate.

Molecular Properties

• Compound Name: ethyl (E,3R)-3-(2-propan-2-ylpyrimidin-5-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)non-4-enoate
• PubChem CID: 11224366
• Molecular Formula: C26H36N4O2
• Molecular Weight: 436.60 g/mol
• Exact Mass: 436.28
• IUPAC Name: ethyl (E,3R)-3-(2-propan-2-ylpyrimidin-5-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)non-4-enoate
• SMILES: CCOC(=O)C[C@H](/C=C/CCCCc1ccc2c(n1)NCCC2)c1cnc(C(C)C)nc1
• InChI: InChI=1S/C26H36N4O2/c1-4-32-24(31)16-21(22-17-28-25(19(2)3)29-18-22)10-7-5-6-8-12-23-14-13-20-11-9-15-27-26(20)30-23/h7,10,13-14,17-19,21H,4-6,8-9,11-12,15-16H2,1-3H3,(H,27,30)/b10-7+/t21-/m0/s1
• InChIKey: NAKHTWOWDVDHCR-CLNPQZTCSA-N
• XLogP: 5.36
• TPSA: 77.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	436.60
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (E,3R)-3-(2-propan-2-ylpyrimidin-5-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)non-4-enoate?

The IUPAC name of ethyl (E,3R)-3-(2-propan-2-ylpyrimidin-5-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)non-4-enoate (CID 11224366) is ethyl (E,3R)-3-(2-propan-2-ylpyrimidin-5-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)non-4-enoate.

What is the SMILES notation for ethyl (E,3R)-3-(2-propan-2-ylpyrimidin-5-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)non-4-enoate?

The canonical SMILES for ethyl (E,3R)-3-(2-propan-2-ylpyrimidin-5-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)non-4-enoate is CCOC(=O)C[C@H](/C=C/CCCCc1ccc2c(n1)NCCC2)c1cnc(C(C)C)nc1.

What is the InChIKey of ethyl (E,3R)-3-(2-propan-2-ylpyrimidin-5-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)non-4-enoate?

The InChIKey is NAKHTWOWDVDHCR-CLNPQZTCSA-N. The full InChI is InChI=1S/C26H36N4O2/c1-4-32-24(31)16-21(22-17-28-25(19(2)3)29-18-22)10-7-5-6-8-12-23-14-13-20-11-9-15-27-26(20)30-23/h7,10,13-14,17-19,21H,4-6,8-9,11-12,15-16H2,1-3H3,(H,27,30)/b10-7+/t21-/m0/s1.

What are the key properties of ethyl (E,3R)-3-(2-propan-2-ylpyrimidin-5-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)non-4-enoate?

ethyl (E,3R)-3-(2-propan-2-ylpyrimidin-5-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)non-4-enoate has a molecular weight of 436.60 g/mol, XLogP of 5.36, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (E,3R)-3-(2-propan-2-ylpyrimidin-5-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)non-4-enoate is sourced from PubChem (CID 11224366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).