3-(2-methylpyrimidin-5-yl)-9-(6-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)-5-oxononanoic acid

C23H30N4O3 — CID 18475450

About 3-(2-methylpyrimidin-5-yl)-9-(6-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)-5-oxononanoic acid

3-(2-methylpyrimidin-5-yl)-9-(6-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)-5-oxononanoic acid (PubChem CID 18475450) has the molecular formula C23H30N4O3 and a molecular weight of 410.52 g/mol. Its IUPAC name is 3-(2-methylpyrimidin-5-yl)-9-(6-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)-5-oxononanoic acid.

Molecular Properties

• Compound Name: 3-(2-methylpyrimidin-5-yl)-9-(6-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)-5-oxononanoic acid
• PubChem CID: 18475450
• Molecular Formula: C23H30N4O3
• Molecular Weight: 410.52 g/mol
• Exact Mass: 410.23
• IUPAC Name: 3-(2-methylpyrimidin-5-yl)-9-(6-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)-5-oxononanoic acid
• SMILES: Cc1ncc(C(CC(=O)O)CC(=O)CCCCc2ccc3c(n2)NCC(C)C3)cn1
• InChI: InChI=1S/C23H30N4O3/c1-15-9-17-7-8-20(27-23(17)26-12-15)5-3-4-6-21(28)10-18(11-22(29)30)19-13-24-16(2)25-14-19/h7-8,13-15,18H,3-6,9-12H2,1-2H3,(H,26,27)(H,29,30)
• InChIKey: RWGYKDBFESDGHI-UHFFFAOYSA-N
• XLogP: 3.71
• TPSA: 105.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	410.52
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylpyrimidin-5-yl)-9-(6-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)-5-oxononanoic acid?

The IUPAC name of 3-(2-methylpyrimidin-5-yl)-9-(6-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)-5-oxononanoic acid (CID 18475450) is 3-(2-methylpyrimidin-5-yl)-9-(6-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)-5-oxononanoic acid.

What is the SMILES notation for 3-(2-methylpyrimidin-5-yl)-9-(6-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)-5-oxononanoic acid?

The canonical SMILES for 3-(2-methylpyrimidin-5-yl)-9-(6-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)-5-oxononanoic acid is Cc1ncc(C(CC(=O)O)CC(=O)CCCCc2ccc3c(n2)NCC(C)C3)cn1.

What is the InChIKey of 3-(2-methylpyrimidin-5-yl)-9-(6-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)-5-oxononanoic acid?

The InChIKey is RWGYKDBFESDGHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O3/c1-15-9-17-7-8-20(27-23(17)26-12-15)5-3-4-6-21(28)10-18(11-22(29)30)19-13-24-16(2)25-14-19/h7-8,13-15,18H,3-6,9-12H2,1-2H3,(H,26,27)(H,29,30).

What are the key properties of 3-(2-methylpyrimidin-5-yl)-9-(6-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)-5-oxononanoic acid?

3-(2-methylpyrimidin-5-yl)-9-(6-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)-5-oxononanoic acid has a molecular weight of 410.52 g/mol, XLogP of 3.71, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-methylpyrimidin-5-yl)-9-(6-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)-5-oxononanoic acid is sourced from PubChem (CID 18475450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).