3-[2-[3-[4-[(2,3-diaminoquinolin-4-yl)-pentylamino]butyl-methylamino]propoxy]ethoxy]propanoic acid

C27H45N5O4 — CID 142457279

About 3-[2-[3-[4-[(2,3-diaminoquinolin-4-yl)-pentylamino]butyl-methylamino]propoxy]ethoxy]propanoic acid

3-[2-[3-[4-[(2,3-diaminoquinolin-4-yl)-pentylamino]butyl-methylamino]propoxy]ethoxy]propanoic acid (PubChem CID 142457279) has the molecular formula C27H45N5O4 and a molecular weight of 503.69 g/mol. Its IUPAC name is 3-[2-[3-[4-[(2,3-diaminoquinolin-4-yl)-pentylamino]butyl-methylamino]propoxy]ethoxy]propanoic acid.

Molecular Properties

• Compound Name: 3-[2-[3-[4-[(2,3-diaminoquinolin-4-yl)-pentylamino]butyl-methylamino]propoxy]ethoxy]propanoic acid
• PubChem CID: 142457279
• Molecular Formula: C27H45N5O4
• Molecular Weight: 503.69 g/mol
• Exact Mass: 503.35
• IUPAC Name: 3-[2-[3-[4-[(2,3-diaminoquinolin-4-yl)-pentylamino]butyl-methylamino]propoxy]ethoxy]propanoic acid
• SMILES: CCCCCN(CCCCN(C)CCCOCCOCCC(=O)O)c1c(N)c(N)nc2ccccc12
• InChI: InChI=1S/C27H45N5O4/c1-3-4-7-16-32(26-22-11-5-6-12-23(22)30-27(29)25(26)28)17-9-8-14-31(2)15-10-18-35-20-21-36-19-13-24(33)34/h5-6,11-12H,3-4,7-10,13-21,28H2,1-2H3,(H2,29,30)(H,33,34)
• InChIKey: BOIOAIVQODSEQT-UHFFFAOYSA-N
• XLogP: 4.01
• TPSA: 127.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 20
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.69
LogP ≤ 5	4.01
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 3-[2-[3-[4-[(2,3-diaminoquinolin-4-yl)-pentylamino]butyl-methylamino]propoxy]ethoxy]propanoic acid?

The IUPAC name of 3-[2-[3-[4-[(2,3-diaminoquinolin-4-yl)-pentylamino]butyl-methylamino]propoxy]ethoxy]propanoic acid (CID 142457279) is 3-[2-[3-[4-[(2,3-diaminoquinolin-4-yl)-pentylamino]butyl-methylamino]propoxy]ethoxy]propanoic acid.

What is the SMILES notation for 3-[2-[3-[4-[(2,3-diaminoquinolin-4-yl)-pentylamino]butyl-methylamino]propoxy]ethoxy]propanoic acid?

The canonical SMILES for 3-[2-[3-[4-[(2,3-diaminoquinolin-4-yl)-pentylamino]butyl-methylamino]propoxy]ethoxy]propanoic acid is CCCCCN(CCCCN(C)CCCOCCOCCC(=O)O)c1c(N)c(N)nc2ccccc12.

What is the InChIKey of 3-[2-[3-[4-[(2,3-diaminoquinolin-4-yl)-pentylamino]butyl-methylamino]propoxy]ethoxy]propanoic acid?

The InChIKey is BOIOAIVQODSEQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H45N5O4/c1-3-4-7-16-32(26-22-11-5-6-12-23(22)30-27(29)25(26)28)17-9-8-14-31(2)15-10-18-35-20-21-36-19-13-24(33)34/h5-6,11-12H,3-4,7-10,13-21,28H2,1-2H3,(H2,29,30)(H,33,34).

What are the key properties of 3-[2-[3-[4-[(2,3-diaminoquinolin-4-yl)-pentylamino]butyl-methylamino]propoxy]ethoxy]propanoic acid?

3-[2-[3-[4-[(2,3-diaminoquinolin-4-yl)-pentylamino]butyl-methylamino]propoxy]ethoxy]propanoic acid has a molecular weight of 503.69 g/mol, XLogP of 4.01, 20 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[3-[4-[(2,3-diaminoquinolin-4-yl)-pentylamino]butyl-methylamino]propoxy]ethoxy]propanoic acid is sourced from PubChem (CID 142457279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).