4-[2-methoxypropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(quinoxalin-2-ylamino)butanoic acid

C28H38N6O3 — CID 139463503

About 4-[2-methoxypropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(quinoxalin-2-ylamino)butanoic acid

4-[2-methoxypropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(quinoxalin-2-ylamino)butanoic acid (PubChem CID 139463503) has the molecular formula C28H38N6O3 and a molecular weight of 506.65 g/mol. Its IUPAC name is 4-[2-methoxypropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(quinoxalin-2-ylamino)butanoic acid.

Molecular Properties

• Compound Name: 4-[2-methoxypropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(quinoxalin-2-ylamino)butanoic acid
• PubChem CID: 139463503
• Molecular Formula: C28H38N6O3
• Molecular Weight: 506.65 g/mol
• Exact Mass: 506.30
• IUPAC Name: 4-[2-methoxypropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(quinoxalin-2-ylamino)butanoic acid
• SMILES: COC(C)CN(CCCCc1ccc2c(n1)NCCC2)CCC(Nc1cnc2ccccc2n1)C(=O)O
• InChI: InChI=1S/C28H38N6O3/c1-20(37-2)19-34(16-6-5-9-22-13-12-21-8-7-15-29-27(21)31-22)17-14-25(28(35)36)33-26-18-30-23-10-3-4-11-24(23)32-26/h3-4,10-13,18,20,25H,5-9,14-17,19H2,1-2H3,(H,29,31)(H,32,33)(H,35,36)
• InChIKey: OYZDQAFHRSXMQC-UHFFFAOYSA-N
• XLogP: 4.00
• TPSA: 112.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.65
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-methoxypropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(quinoxalin-2-ylamino)butanoic acid?

The IUPAC name of 4-[2-methoxypropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(quinoxalin-2-ylamino)butanoic acid (CID 139463503) is 4-[2-methoxypropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(quinoxalin-2-ylamino)butanoic acid.

What is the SMILES notation for 4-[2-methoxypropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(quinoxalin-2-ylamino)butanoic acid?

The canonical SMILES for 4-[2-methoxypropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(quinoxalin-2-ylamino)butanoic acid is COC(C)CN(CCCCc1ccc2c(n1)NCCC2)CCC(Nc1cnc2ccccc2n1)C(=O)O.

What is the InChIKey of 4-[2-methoxypropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(quinoxalin-2-ylamino)butanoic acid?

The InChIKey is OYZDQAFHRSXMQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N6O3/c1-20(37-2)19-34(16-6-5-9-22-13-12-21-8-7-15-29-27(21)31-22)17-14-25(28(35)36)33-26-18-30-23-10-3-4-11-24(23)32-26/h3-4,10-13,18,20,25H,5-9,14-17,19H2,1-2H3,(H,29,31)(H,32,33)(H,35,36).

What are the key properties of 4-[2-methoxypropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(quinoxalin-2-ylamino)butanoic acid?

4-[2-methoxypropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(quinoxalin-2-ylamino)butanoic acid has a molecular weight of 506.65 g/mol, XLogP of 4.00, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-methoxypropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(quinoxalin-2-ylamino)butanoic acid is sourced from PubChem (CID 139463503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).