cyclopropylmethyl 2-[4-[2-(aminodiazenyl)-4-[3-aminopropyl(propyl)carbamoyl]-2,3-dihydro-1H-1-benzazepin-8-yl]phenyl]acetate

C29H38N6O3 — CID 131968965

About cyclopropylmethyl 2-[4-[2-(aminodiazenyl)-4-[3-aminopropyl(propyl)carbamoyl]-2,3-dihydro-1H-1-benzazepin-8-yl]phenyl]acetate

cyclopropylmethyl 2-[4-[2-(aminodiazenyl)-4-[3-aminopropyl(propyl)carbamoyl]-2,3-dihydro-1H-1-benzazepin-8-yl]phenyl]acetate (PubChem CID 131968965) has the molecular formula C29H38N6O3 and a molecular weight of 518.66 g/mol. Its IUPAC name is cyclopropylmethyl 2-[4-[2-(aminodiazenyl)-4-[3-aminopropyl(propyl)carbamoyl]-2,3-dihydro-1H-1-benzazepin-8-yl]phenyl]acetate.

Molecular Properties

• Compound Name: cyclopropylmethyl 2-[4-[2-(aminodiazenyl)-4-[3-aminopropyl(propyl)carbamoyl]-2,3-dihydro-1H-1-benzazepin-8-yl]phenyl]acetate
• PubChem CID: 131968965
• Molecular Formula: C29H38N6O3
• Molecular Weight: 518.66 g/mol
• Exact Mass: 518.30
• IUPAC Name: cyclopropylmethyl 2-[4-[2-(aminodiazenyl)-4-[3-aminopropyl(propyl)carbamoyl]-2,3-dihydro-1H-1-benzazepin-8-yl]phenyl]acetate
• SMILES: CCCN(CCCN)C(=O)C1=Cc2ccc(-c3ccc(CC(=O)OCC4CC4)cc3)cc2NC(N=NN)C1
• InChI: InChI=1S/C29H38N6O3/c1-2-13-35(14-3-12-30)29(37)25-16-24-11-10-23(17-26(24)32-27(18-25)33-34-31)22-8-6-20(7-9-22)15-28(36)38-19-21-4-5-21/h6-11,16-17,21,27,32H,2-5,12-15,18-19,30H2,1H3,(H2,31,33)
• InChIKey: AJDICTFYRDYIOV-UHFFFAOYSA-N
• XLogP: 4.29
• TPSA: 135.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.66
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of cyclopropylmethyl 2-[4-[2-(aminodiazenyl)-4-[3-aminopropyl(propyl)carbamoyl]-2,3-dihydro-1H-1-benzazepin-8-yl]phenyl]acetate?

The IUPAC name of cyclopropylmethyl 2-[4-[2-(aminodiazenyl)-4-[3-aminopropyl(propyl)carbamoyl]-2,3-dihydro-1H-1-benzazepin-8-yl]phenyl]acetate (CID 131968965) is cyclopropylmethyl 2-[4-[2-(aminodiazenyl)-4-[3-aminopropyl(propyl)carbamoyl]-2,3-dihydro-1H-1-benzazepin-8-yl]phenyl]acetate.

What is the SMILES notation for cyclopropylmethyl 2-[4-[2-(aminodiazenyl)-4-[3-aminopropyl(propyl)carbamoyl]-2,3-dihydro-1H-1-benzazepin-8-yl]phenyl]acetate?

The canonical SMILES for cyclopropylmethyl 2-[4-[2-(aminodiazenyl)-4-[3-aminopropyl(propyl)carbamoyl]-2,3-dihydro-1H-1-benzazepin-8-yl]phenyl]acetate is CCCN(CCCN)C(=O)C1=Cc2ccc(-c3ccc(CC(=O)OCC4CC4)cc3)cc2NC(N=NN)C1.

What is the InChIKey of cyclopropylmethyl 2-[4-[2-(aminodiazenyl)-4-[3-aminopropyl(propyl)carbamoyl]-2,3-dihydro-1H-1-benzazepin-8-yl]phenyl]acetate?

The InChIKey is AJDICTFYRDYIOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N6O3/c1-2-13-35(14-3-12-30)29(37)25-16-24-11-10-23(17-26(24)32-27(18-25)33-34-31)22-8-6-20(7-9-22)15-28(36)38-19-21-4-5-21/h6-11,16-17,21,27,32H,2-5,12-15,18-19,30H2,1H3,(H2,31,33).

What are the key properties of cyclopropylmethyl 2-[4-[2-(aminodiazenyl)-4-[3-aminopropyl(propyl)carbamoyl]-2,3-dihydro-1H-1-benzazepin-8-yl]phenyl]acetate?

cyclopropylmethyl 2-[4-[2-(aminodiazenyl)-4-[3-aminopropyl(propyl)carbamoyl]-2,3-dihydro-1H-1-benzazepin-8-yl]phenyl]acetate has a molecular weight of 518.66 g/mol, XLogP of 4.29, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for cyclopropylmethyl 2-[4-[2-(aminodiazenyl)-4-[3-aminopropyl(propyl)carbamoyl]-2,3-dihydro-1H-1-benzazepin-8-yl]phenyl]acetate is sourced from PubChem (CID 131968965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).