2-(aminodiazenyl)-N-(3-nitrosopropyl)-N-propyl-8-[4-(pyrrolidine-1-carbonyl)phenyl]-3H-1-benzazepine-4-carboxamide

C28H33N7O3 — CID 129058540

About 2-(aminodiazenyl)-N-(3-nitrosopropyl)-N-propyl-8-[4-(pyrrolidine-1-carbonyl)phenyl]-3H-1-benzazepine-4-carboxamide

2-(aminodiazenyl)-N-(3-nitrosopropyl)-N-propyl-8-[4-(pyrrolidine-1-carbonyl)phenyl]-3H-1-benzazepine-4-carboxamide (PubChem CID 129058540) has the molecular formula C28H33N7O3 and a molecular weight of 515.62 g/mol. Its IUPAC name is 2-(aminodiazenyl)-N-(3-nitrosopropyl)-N-propyl-8-[4-(pyrrolidine-1-carbonyl)phenyl]-3H-1-benzazepine-4-carboxamide.

Molecular Properties

• Compound Name: 2-(aminodiazenyl)-N-(3-nitrosopropyl)-N-propyl-8-[4-(pyrrolidine-1-carbonyl)phenyl]-3H-1-benzazepine-4-carboxamide
• PubChem CID: 129058540
• Molecular Formula: C28H33N7O3
• Molecular Weight: 515.62 g/mol
• Exact Mass: 515.26
• IUPAC Name: 2-(aminodiazenyl)-N-(3-nitrosopropyl)-N-propyl-8-[4-(pyrrolidine-1-carbonyl)phenyl]-3H-1-benzazepine-4-carboxamide
• SMILES: CCCN(CCCN=O)C(=O)C1=Cc2ccc(-c3ccc(C(=O)N4CCCC4)cc3)cc2N=C(/N=N/N)C1
• InChI: InChI=1S/C28H33N7O3/c1-2-13-34(16-5-12-30-38)28(37)24-17-23-11-10-22(18-25(23)31-26(19-24)32-33-29)20-6-8-21(9-7-20)27(36)35-14-3-4-15-35/h6-11,17-18H,2-5,12-16,19H2,1H3,(H2,29,31,32)
• InChIKey: XIQFDKBYYDAEKS-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 133.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.62
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 2-(aminodiazenyl)-N-(3-nitrosopropyl)-N-propyl-8-[4-(pyrrolidine-1-carbonyl)phenyl]-3H-1-benzazepine-4-carboxamide?

The IUPAC name of 2-(aminodiazenyl)-N-(3-nitrosopropyl)-N-propyl-8-[4-(pyrrolidine-1-carbonyl)phenyl]-3H-1-benzazepine-4-carboxamide (CID 129058540) is 2-(aminodiazenyl)-N-(3-nitrosopropyl)-N-propyl-8-[4-(pyrrolidine-1-carbonyl)phenyl]-3H-1-benzazepine-4-carboxamide.

What is the SMILES notation for 2-(aminodiazenyl)-N-(3-nitrosopropyl)-N-propyl-8-[4-(pyrrolidine-1-carbonyl)phenyl]-3H-1-benzazepine-4-carboxamide?

The canonical SMILES for 2-(aminodiazenyl)-N-(3-nitrosopropyl)-N-propyl-8-[4-(pyrrolidine-1-carbonyl)phenyl]-3H-1-benzazepine-4-carboxamide is CCCN(CCCN=O)C(=O)C1=Cc2ccc(-c3ccc(C(=O)N4CCCC4)cc3)cc2N=C(/N=N/N)C1.

What is the InChIKey of 2-(aminodiazenyl)-N-(3-nitrosopropyl)-N-propyl-8-[4-(pyrrolidine-1-carbonyl)phenyl]-3H-1-benzazepine-4-carboxamide?

The InChIKey is XIQFDKBYYDAEKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N7O3/c1-2-13-34(16-5-12-30-38)28(37)24-17-23-11-10-22(18-25(23)31-26(19-24)32-33-29)20-6-8-21(9-7-20)27(36)35-14-3-4-15-35/h6-11,17-18H,2-5,12-16,19H2,1H3,(H2,29,31,32).

What are the key properties of 2-(aminodiazenyl)-N-(3-nitrosopropyl)-N-propyl-8-[4-(pyrrolidine-1-carbonyl)phenyl]-3H-1-benzazepine-4-carboxamide?

2-(aminodiazenyl)-N-(3-nitrosopropyl)-N-propyl-8-[4-(pyrrolidine-1-carbonyl)phenyl]-3H-1-benzazepine-4-carboxamide has a molecular weight of 515.62 g/mol, XLogP of 5.13, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(aminodiazenyl)-N-(3-nitrosopropyl)-N-propyl-8-[4-(pyrrolidine-1-carbonyl)phenyl]-3H-1-benzazepine-4-carboxamide is sourced from PubChem (CID 129058540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).