2-[2-[(2-methyl-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(pyridin-2-ylamino)butanoic acid

C29H38N6O3 — CID 172828124

About 2-[2-[(2-methyl-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(pyridin-2-ylamino)butanoic acid

2-[2-[(2-methyl-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(pyridin-2-ylamino)butanoic acid (PubChem CID 172828124) has the molecular formula C29H38N6O3 and a molecular weight of 518.66 g/mol. Its IUPAC name is 2-[2-[(2-methyl-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(pyridin-2-ylamino)butanoic acid.

Molecular Properties

• Compound Name: 2-[2-[(2-methyl-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(pyridin-2-ylamino)butanoic acid
• PubChem CID: 172828124
• Molecular Formula: C29H38N6O3
• Molecular Weight: 518.66 g/mol
• Exact Mass: 518.30
• IUPAC Name: 2-[2-[(2-methyl-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(pyridin-2-ylamino)butanoic acid
• SMILES: CCC(Nc1ccccn1)(C(=O)O)N(CCCCc1ccc2c(n1)NCCC2)CCOc1cccnc1C
• InChI: InChI=1S/C29H38N6O3/c1-3-29(28(36)37,34-26-13-4-6-16-31-26)35(20-21-38-25-12-9-17-30-22(25)2)19-7-5-11-24-15-14-23-10-8-18-32-27(23)33-24/h4,6,9,12-17H,3,5,7-8,10-11,18-21H2,1-2H3,(H,31,34)(H,32,33)(H,36,37)
• InChIKey: VDOLRYNLTMVOKO-UHFFFAOYSA-N
• XLogP: 4.54
• TPSA: 112.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.66
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2-methyl-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(pyridin-2-ylamino)butanoic acid?

The IUPAC name of 2-[2-[(2-methyl-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(pyridin-2-ylamino)butanoic acid (CID 172828124) is 2-[2-[(2-methyl-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(pyridin-2-ylamino)butanoic acid.

What is the SMILES notation for 2-[2-[(2-methyl-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(pyridin-2-ylamino)butanoic acid?

The canonical SMILES for 2-[2-[(2-methyl-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(pyridin-2-ylamino)butanoic acid is CCC(Nc1ccccn1)(C(=O)O)N(CCCCc1ccc2c(n1)NCCC2)CCOc1cccnc1C.

What is the InChIKey of 2-[2-[(2-methyl-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(pyridin-2-ylamino)butanoic acid?

The InChIKey is VDOLRYNLTMVOKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N6O3/c1-3-29(28(36)37,34-26-13-4-6-16-31-26)35(20-21-38-25-12-9-17-30-22(25)2)19-7-5-11-24-15-14-23-10-8-18-32-27(23)33-24/h4,6,9,12-17H,3,5,7-8,10-11,18-21H2,1-2H3,(H,31,34)(H,32,33)(H,36,37).

What are the key properties of 2-[2-[(2-methyl-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(pyridin-2-ylamino)butanoic acid?

2-[2-[(2-methyl-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(pyridin-2-ylamino)butanoic acid has a molecular weight of 518.66 g/mol, XLogP of 4.54, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(2-methyl-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(pyridin-2-ylamino)butanoic acid is sourced from PubChem (CID 172828124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).