(3R)-3-(5-methoxy-3-pyridinyl)-5-oxo-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid

C23H29N3O4 — CID 70091213

About (3R)-3-(5-methoxy-3-pyridinyl)-5-oxo-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid

(3R)-3-(5-methoxy-3-pyridinyl)-5-oxo-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid (PubChem CID 70091213) has the molecular formula C23H29N3O4 and a molecular weight of 411.50 g/mol. Its IUPAC name is (3R)-3-(5-methoxy-3-pyridinyl)-5-oxo-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid.

Molecular Properties

• Compound Name: (3R)-3-(5-methoxy-3-pyridinyl)-5-oxo-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid
• PubChem CID: 70091213
• Molecular Formula: C23H29N3O4
• Molecular Weight: 411.50 g/mol
• Exact Mass: 411.22
• IUPAC Name: (3R)-3-(5-methoxy-3-pyridinyl)-5-oxo-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid
• SMILES: COc1cncc([C@@H](CC(=O)O)CC(=O)CCCCc2ccc3c(n2)NCCC3)c1
• InChI: InChI=1S/C23H29N3O4/c1-30-21-12-18(14-24-15-21)17(13-22(28)29)11-20(27)7-3-2-6-19-9-8-16-5-4-10-25-23(16)26-19/h8-9,12,14-15,17H,2-7,10-11,13H2,1H3,(H,25,26)(H,28,29)/t17-/m1/s1
• InChIKey: ZNBIHZSQJAURRN-QGZVFWFLSA-N
• XLogP: 3.77
• TPSA: 101.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	411.50
LogP ≤ 5	3.77
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 (3R)-3-(5-methoxy-3-pyridinyl)-5-oxo-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid?

The IUPAC name of (3R)-3-(5-methoxy-3-pyridinyl)-5-oxo-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid (CID 70091213) is (3R)-3-(5-methoxy-3-pyridinyl)-5-oxo-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid.

What is the SMILES notation for (3R)-3-(5-methoxy-3-pyridinyl)-5-oxo-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid?

The canonical SMILES for (3R)-3-(5-methoxy-3-pyridinyl)-5-oxo-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid is COc1cncc([C@@H](CC(=O)O)CC(=O)CCCCc2ccc3c(n2)NCCC3)c1.

What is the InChIKey of (3R)-3-(5-methoxy-3-pyridinyl)-5-oxo-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid?

The InChIKey is ZNBIHZSQJAURRN-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H29N3O4/c1-30-21-12-18(14-24-15-21)17(13-22(28)29)11-20(27)7-3-2-6-19-9-8-16-5-4-10-25-23(16)26-19/h8-9,12,14-15,17H,2-7,10-11,13H2,1H3,(H,25,26)(H,28,29)/t17-/m1/s1.

What are the key properties of (3R)-3-(5-methoxy-3-pyridinyl)-5-oxo-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid?

(3R)-3-(5-methoxy-3-pyridinyl)-5-oxo-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid has a molecular weight of 411.50 g/mol, XLogP of 3.77, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-(5-methoxy-3-pyridinyl)-5-oxo-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid is sourced from PubChem (CID 70091213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).