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

C28H38N6O3 — CID 139463412

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

4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(2-methylquinazolin-4-yl)amino]butanoic acid (PubChem CID 139463412) has the molecular formula C28H38N6O3 and a molecular weight of 506.65 g/mol. Its IUPAC name is 4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(2-methylquinazolin-4-yl)amino]butanoic acid.

Molecular Properties

• Compound Name: 4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(2-methylquinazolin-4-yl)amino]butanoic acid
• PubChem CID: 139463412
• Molecular Formula: C28H38N6O3
• Molecular Weight: 506.65 g/mol
• Exact Mass: 506.30
• IUPAC Name: 4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(2-methylquinazolin-4-yl)amino]butanoic acid
• SMILES: COCCN(CCCCc1ccc2c(n1)NCCC2)CCC(Nc1nc(C)nc2ccccc12)C(=O)O
• InChI: InChI=1S/C28H38N6O3/c1-20-30-24-11-4-3-10-23(24)27(31-20)33-25(28(35)36)14-17-34(18-19-37-2)16-6-5-9-22-13-12-21-8-7-15-29-26(21)32-22/h3-4,10-13,25H,5-9,14-19H2,1-2H3,(H,29,32)(H,35,36)(H,30,31,33)
• InChIKey: AXGBIWKTVNAQDZ-UHFFFAOYSA-N
• XLogP: 3.92
• 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	3.92
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-methoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(2-methylquinazolin-4-yl)amino]butanoic acid?

The IUPAC name of 4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(2-methylquinazolin-4-yl)amino]butanoic acid (CID 139463412) is 4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(2-methylquinazolin-4-yl)amino]butanoic acid.

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

The canonical SMILES for 4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(2-methylquinazolin-4-yl)amino]butanoic acid is COCCN(CCCCc1ccc2c(n1)NCCC2)CCC(Nc1nc(C)nc2ccccc12)C(=O)O.

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

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

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

4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(2-methylquinazolin-4-yl)amino]butanoic acid has a molecular weight of 506.65 g/mol, XLogP of 3.92, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(2-methylquinazolin-4-yl)amino]butanoic acid is sourced from PubChem (CID 139463412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).