2-(aminodiazenyl)-N-(3-nitrosopropyl)-8-[4-[(3R)-3-nitrosopyrrolidine-1-carbonyl]phenyl]-N-propyl-2,3,9,9a-tetrahydro-1H-1-benzazepine-4-carboxamide

C28H36N8O4 — CID 129058401

About 2-(aminodiazenyl)-N-(3-nitrosopropyl)-8-[4-[(3R)-3-nitrosopyrrolidine-1-carbonyl]phenyl]-N-propyl-2,3,9,9a-tetrahydro-1H-1-benzazepine-4-carboxamide

2-(aminodiazenyl)-N-(3-nitrosopropyl)-8-[4-[(3R)-3-nitrosopyrrolidine-1-carbonyl]phenyl]-N-propyl-2,3,9,9a-tetrahydro-1H-1-benzazepine-4-carboxamide (PubChem CID 129058401) has the molecular formula C28H36N8O4 and a molecular weight of 548.65 g/mol. Its IUPAC name is 2-(aminodiazenyl)-N-(3-nitrosopropyl)-8-[4-[(3R)-3-nitrosopyrrolidine-1-carbonyl]phenyl]-N-propyl-2,3,9,9a-tetrahydro-1H-1-benzazepine-4-carboxamide.

Molecular Properties

• Compound Name: 2-(aminodiazenyl)-N-(3-nitrosopropyl)-8-[4-[(3R)-3-nitrosopyrrolidine-1-carbonyl]phenyl]-N-propyl-2,3,9,9a-tetrahydro-1H-1-benzazepine-4-carboxamide
• PubChem CID: 129058401
• Molecular Formula: C28H36N8O4
• Molecular Weight: 548.65 g/mol
• Exact Mass: 548.29
• IUPAC Name: 2-(aminodiazenyl)-N-(3-nitrosopropyl)-8-[4-[(3R)-3-nitrosopyrrolidine-1-carbonyl]phenyl]-N-propyl-2,3,9,9a-tetrahydro-1H-1-benzazepine-4-carboxamide
• SMILES: CCCN(CCCN=O)C(=O)C1=CC2=CC=C(c3ccc(C(=O)N4CC[C@@H](N=O)C4)cc3)CC2NC(N=NN)C1
• InChI: InChI=1S/C28H36N8O4/c1-2-12-35(13-3-11-30-39)28(38)23-15-22-9-8-21(16-25(22)31-26(17-23)32-34-29)19-4-6-20(7-5-19)27(37)36-14-10-24(18-36)33-40/h4-9,15,24-26,31H,2-3,10-14,16-18H2,1H3,(H2,29,32)/t24-,25?,26?/m1/s1
• InChIKey: UWUODYWEHZIZKX-JDSVYEKJSA-N
• XLogP: 3.72
• TPSA: 162.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.65
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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)-8-[4-[(3R)-3-nitrosopyrrolidine-1-carbonyl]phenyl]-N-propyl-2,3,9,9a-tetrahydro-1H-1-benzazepine-4-carboxamide?

The IUPAC name of 2-(aminodiazenyl)-N-(3-nitrosopropyl)-8-[4-[(3R)-3-nitrosopyrrolidine-1-carbonyl]phenyl]-N-propyl-2,3,9,9a-tetrahydro-1H-1-benzazepine-4-carboxamide (CID 129058401) is 2-(aminodiazenyl)-N-(3-nitrosopropyl)-8-[4-[(3R)-3-nitrosopyrrolidine-1-carbonyl]phenyl]-N-propyl-2,3,9,9a-tetrahydro-1H-1-benzazepine-4-carboxamide.

What is the SMILES notation for 2-(aminodiazenyl)-N-(3-nitrosopropyl)-8-[4-[(3R)-3-nitrosopyrrolidine-1-carbonyl]phenyl]-N-propyl-2,3,9,9a-tetrahydro-1H-1-benzazepine-4-carboxamide?

The canonical SMILES for 2-(aminodiazenyl)-N-(3-nitrosopropyl)-8-[4-[(3R)-3-nitrosopyrrolidine-1-carbonyl]phenyl]-N-propyl-2,3,9,9a-tetrahydro-1H-1-benzazepine-4-carboxamide is CCCN(CCCN=O)C(=O)C1=CC2=CC=C(c3ccc(C(=O)N4CC[C@@H](N=O)C4)cc3)CC2NC(N=NN)C1.

What is the InChIKey of 2-(aminodiazenyl)-N-(3-nitrosopropyl)-8-[4-[(3R)-3-nitrosopyrrolidine-1-carbonyl]phenyl]-N-propyl-2,3,9,9a-tetrahydro-1H-1-benzazepine-4-carboxamide?

The InChIKey is UWUODYWEHZIZKX-JDSVYEKJSA-N. The full InChI is InChI=1S/C28H36N8O4/c1-2-12-35(13-3-11-30-39)28(38)23-15-22-9-8-21(16-25(22)31-26(17-23)32-34-29)19-4-6-20(7-5-19)27(37)36-14-10-24(18-36)33-40/h4-9,15,24-26,31H,2-3,10-14,16-18H2,1H3,(H2,29,32)/t24-,25?,26?/m1/s1.

What are the key properties of 2-(aminodiazenyl)-N-(3-nitrosopropyl)-8-[4-[(3R)-3-nitrosopyrrolidine-1-carbonyl]phenyl]-N-propyl-2,3,9,9a-tetrahydro-1H-1-benzazepine-4-carboxamide?

2-(aminodiazenyl)-N-(3-nitrosopropyl)-8-[4-[(3R)-3-nitrosopyrrolidine-1-carbonyl]phenyl]-N-propyl-2,3,9,9a-tetrahydro-1H-1-benzazepine-4-carboxamide has a molecular weight of 548.65 g/mol, XLogP of 3.72, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(aminodiazenyl)-N-(3-nitrosopropyl)-8-[4-[(3R)-3-nitrosopyrrolidine-1-carbonyl]phenyl]-N-propyl-2,3,9,9a-tetrahydro-1H-1-benzazepine-4-carboxamide is sourced from PubChem (CID 129058401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).