(3S)-3-[6-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]-3-pyridinyl]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid

C30H44N6O6 — CID 154992247

About (3S)-3-[6-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]-3-pyridinyl]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid

(3S)-3-[6-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]-3-pyridinyl]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid (PubChem CID 154992247) has the molecular formula C30H44N6O6 and a molecular weight of 584.72 g/mol. Its IUPAC name is (3S)-3-[6-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]-3-pyridinyl]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[6-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]-3-pyridinyl]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid
• PubChem CID: 154992247
• Molecular Formula: C30H44N6O6
• Molecular Weight: 584.72 g/mol
• Exact Mass: 584.33
• IUPAC Name: (3S)-3-[6-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]-3-pyridinyl]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid
• SMILES: [N-]=[N+]=NCCOCCOCCOCCOc1ccc([C@@H](CCCCCCc2ccc3c(n2)NCCC3)CC(=O)O)cn1
• InChI: InChI=1S/C30H44N6O6/c31-36-34-14-15-39-16-17-40-18-19-41-20-21-42-28-12-10-26(23-33-28)25(22-29(37)38)6-3-1-2-4-8-27-11-9-24-7-5-13-32-30(24)35-27/h9-12,23,25H,1-8,13-22H2,(H,32,35)(H,37,38)/t25-/m0/s1
• InChIKey: VSIZFNDBDHHUHW-VWLOTQADSA-N
• XLogP: 5.33
• TPSA: 160.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 23
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.72
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[6-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]-3-pyridinyl]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid?

The IUPAC name of (3S)-3-[6-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]-3-pyridinyl]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid (CID 154992247) is (3S)-3-[6-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]-3-pyridinyl]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid.

What is the SMILES notation for (3S)-3-[6-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]-3-pyridinyl]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid?

The canonical SMILES for (3S)-3-[6-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]-3-pyridinyl]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid is [N-]=[N+]=NCCOCCOCCOCCOc1ccc([C@@H](CCCCCCc2ccc3c(n2)NCCC3)CC(=O)O)cn1.

What is the InChIKey of (3S)-3-[6-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]-3-pyridinyl]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid?

The InChIKey is VSIZFNDBDHHUHW-VWLOTQADSA-N. The full InChI is InChI=1S/C30H44N6O6/c31-36-34-14-15-39-16-17-40-18-19-41-20-21-42-28-12-10-26(23-33-28)25(22-29(37)38)6-3-1-2-4-8-27-11-9-24-7-5-13-32-30(24)35-27/h9-12,23,25H,1-8,13-22H2,(H,32,35)(H,37,38)/t25-/m0/s1.

What are the key properties of (3S)-3-[6-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]-3-pyridinyl]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid?

(3S)-3-[6-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]-3-pyridinyl]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid has a molecular weight of 584.72 g/mol, XLogP of 5.33, 23 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[6-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]-3-pyridinyl]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid is sourced from PubChem (CID 154992247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).