1-[5-[[3-(cyclobutadienyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]pyrazin-2-yl]pyrrolidine-3-carbaldehyde

C23H24N4O2 — CID 87478524

About 1-[5-[[3-(cyclobutadienyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]pyrazin-2-yl]pyrrolidine-3-carbaldehyde

1-[5-[[3-(cyclobutadienyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]pyrazin-2-yl]pyrrolidine-3-carbaldehyde (PubChem CID 87478524) has the molecular formula C23H24N4O2 and a molecular weight of 388.47 g/mol. Its IUPAC name is 1-[5-[[3-(cyclobutadienyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]pyrazin-2-yl]pyrrolidine-3-carbaldehyde.

Molecular Properties

• Compound Name: 1-[5-[[3-(cyclobutadienyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]pyrazin-2-yl]pyrrolidine-3-carbaldehyde
• PubChem CID: 87478524
• Molecular Formula: C23H24N4O2
• Molecular Weight: 388.47 g/mol
• Exact Mass: 388.19
• IUPAC Name: 1-[5-[[3-(cyclobutadienyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]pyrazin-2-yl]pyrrolidine-3-carbaldehyde
• SMILES: O=CC1CCN(c2cnc(Oc3ccc4c(c3)CCN(C3=CC=C3)CC4)cn2)C1
• InChI: InChI=1S/C23H24N4O2/c28-16-17-6-9-27(15-17)22-13-25-23(14-24-22)29-21-5-4-18-7-10-26(20-2-1-3-20)11-8-19(18)12-21/h1-5,12-14,16-17H,6-11,15H2
• InChIKey: VHIJPPABTQKVSO-UHFFFAOYSA-N
• XLogP: 3.15
• TPSA: 58.56 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	388.47
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[5-[[3-(cyclobutadienyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]pyrazin-2-yl]pyrrolidine-3-carbaldehyde?

The IUPAC name of 1-[5-[[3-(cyclobutadienyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]pyrazin-2-yl]pyrrolidine-3-carbaldehyde (CID 87478524) is 1-[5-[[3-(cyclobutadienyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]pyrazin-2-yl]pyrrolidine-3-carbaldehyde.

What is the SMILES notation for 1-[5-[[3-(cyclobutadienyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]pyrazin-2-yl]pyrrolidine-3-carbaldehyde?

The canonical SMILES for 1-[5-[[3-(cyclobutadienyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]pyrazin-2-yl]pyrrolidine-3-carbaldehyde is O=CC1CCN(c2cnc(Oc3ccc4c(c3)CCN(C3=CC=C3)CC4)cn2)C1.

What is the InChIKey of 1-[5-[[3-(cyclobutadienyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]pyrazin-2-yl]pyrrolidine-3-carbaldehyde?

The InChIKey is VHIJPPABTQKVSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O2/c28-16-17-6-9-27(15-17)22-13-25-23(14-24-22)29-21-5-4-18-7-10-26(20-2-1-3-20)11-8-19(18)12-21/h1-5,12-14,16-17H,6-11,15H2.

What are the key properties of 1-[5-[[3-(cyclobutadienyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]pyrazin-2-yl]pyrrolidine-3-carbaldehyde?

1-[5-[[3-(cyclobutadienyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]pyrazin-2-yl]pyrrolidine-3-carbaldehyde has a molecular weight of 388.47 g/mol, XLogP of 3.15, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[[3-(cyclobutadienyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]pyrazin-2-yl]pyrrolidine-3-carbaldehyde is sourced from PubChem (CID 87478524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).