4-[[11-[(2,4-diaminopteridin-6-yl)methyl]benzo[b][1]benzazepin-3-yl]oxymethyl]benzoic acid

C29H23N7O3 — CID 11168298

About 4-[[11-[(2,4-diaminopteridin-6-yl)methyl]benzo[b][1]benzazepin-3-yl]oxymethyl]benzoic acid

4-[[11-[(2,4-diaminopteridin-6-yl)methyl]benzo[b][1]benzazepin-3-yl]oxymethyl]benzoic acid (PubChem CID 11168298) has the molecular formula C29H23N7O3 and a molecular weight of 517.55 g/mol. Its IUPAC name is 4-[[11-[(2,4-diaminopteridin-6-yl)methyl]benzo[b][1]benzazepin-3-yl]oxymethyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[11-[(2,4-diaminopteridin-6-yl)methyl]benzo[b][1]benzazepin-3-yl]oxymethyl]benzoic acid
• PubChem CID: 11168298
• Molecular Formula: C29H23N7O3
• Molecular Weight: 517.55 g/mol
• Exact Mass: 517.19
• IUPAC Name: 4-[[11-[(2,4-diaminopteridin-6-yl)methyl]benzo[b][1]benzazepin-3-yl]oxymethyl]benzoic acid
• SMILES: Nc1nc(N)c2nc(CN3c4ccccc4C=Cc4cc(OCc5ccc(C(=O)O)cc5)ccc43)cnc2n1
• InChI: InChI=1S/C29H23N7O3/c30-26-25-27(35-29(31)34-26)32-14-21(33-25)15-36-23-4-2-1-3-18(23)9-10-20-13-22(11-12-24(20)36)39-16-17-5-7-19(8-6-17)28(37)38/h1-14H,15-16H2,(H,37,38)(H4,30,31,32,34,35)
• InChIKey: GMQTWPBHDPZEKG-UHFFFAOYSA-N
• XLogP: 4.68
• TPSA: 153.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.55
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[11-[(2,4-diaminopteridin-6-yl)methyl]benzo[b][1]benzazepin-3-yl]oxymethyl]benzoic acid?

The IUPAC name of 4-[[11-[(2,4-diaminopteridin-6-yl)methyl]benzo[b][1]benzazepin-3-yl]oxymethyl]benzoic acid (CID 11168298) is 4-[[11-[(2,4-diaminopteridin-6-yl)methyl]benzo[b][1]benzazepin-3-yl]oxymethyl]benzoic acid.

What is the SMILES notation for 4-[[11-[(2,4-diaminopteridin-6-yl)methyl]benzo[b][1]benzazepin-3-yl]oxymethyl]benzoic acid?

The canonical SMILES for 4-[[11-[(2,4-diaminopteridin-6-yl)methyl]benzo[b][1]benzazepin-3-yl]oxymethyl]benzoic acid is Nc1nc(N)c2nc(CN3c4ccccc4C=Cc4cc(OCc5ccc(C(=O)O)cc5)ccc43)cnc2n1.

What is the InChIKey of 4-[[11-[(2,4-diaminopteridin-6-yl)methyl]benzo[b][1]benzazepin-3-yl]oxymethyl]benzoic acid?

The InChIKey is GMQTWPBHDPZEKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23N7O3/c30-26-25-27(35-29(31)34-26)32-14-21(33-25)15-36-23-4-2-1-3-18(23)9-10-20-13-22(11-12-24(20)36)39-16-17-5-7-19(8-6-17)28(37)38/h1-14H,15-16H2,(H,37,38)(H4,30,31,32,34,35).

What are the key properties of 4-[[11-[(2,4-diaminopteridin-6-yl)methyl]benzo[b][1]benzazepin-3-yl]oxymethyl]benzoic acid?

4-[[11-[(2,4-diaminopteridin-6-yl)methyl]benzo[b][1]benzazepin-3-yl]oxymethyl]benzoic acid has a molecular weight of 517.55 g/mol, XLogP of 4.68, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[11-[(2,4-diaminopteridin-6-yl)methyl]benzo[b][1]benzazepin-3-yl]oxymethyl]benzoic acid is sourced from PubChem (CID 11168298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).