4-(4-cyclopropylimidazol-1-yl)-N-(5,6-dihydrotetrazolo[1,5-d][1,4]benzoxazepin-8-yl)-5-[(3S)-3-hydroxypyrrolidin-1-yl]pyridine-2-carboxamide;[[(hydrazinylidenehydrazinylidene)hydrazinylidene]hydrazinylidene]-hydroperoxy-oxidoazanium;molecular hydrogen;pentacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecayne

C50H52N18O6 — CID 159307553

About 4-(4-cyclopropylimidazol-1-yl)-N-(5,6-dihydrotetrazolo[1,5-d][1,4]benzoxazepin-8-yl)-5-[(3S)-3-hydroxypyrrolidin-1-yl]pyridine-2-carboxamide;[[(hydrazinylidenehydrazinylidene)hydrazinylidene]hydrazinylidene]-hydroperoxy-oxidoazanium;molecular hydrogen;pentacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecayne

4-(4-cyclopropylimidazol-1-yl)-N-(5,6-dihydrotetrazolo[1,5-d][1,4]benzoxazepin-8-yl)-5-[(3S)-3-hydroxypyrrolidin-1-yl]pyridine-2-carboxamide;[[(hydrazinylidenehydrazinylidene)hydrazinylidene]hydrazinylidene]-hydroperoxy-oxidoazanium;molecular hydrogen;pentacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecayne (PubChem CID 159307553) has the molecular formula C50H52N18O6 and a molecular weight of 1001.09 g/mol. Its IUPAC name is 4-(4-cyclopropylimidazol-1-yl)-N-(5,6-dihydrotetrazolo[1,5-d][1,4]benzoxazepin-8-yl)-5-[(3S)-3-hydroxypyrrolidin-1-yl]pyridine-2-carboxamide;[[(hydrazinylidenehydrazinylidene)hydrazinylidene]hydrazinylidene]-hydroperoxy-oxidoazanium;molecular hydrogen;pentacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecayne.

Molecular Properties

• Compound Name: 4-(4-cyclopropylimidazol-1-yl)-N-(5,6-dihydrotetrazolo[1,5-d][1,4]benzoxazepin-8-yl)-5-[(3S)-3-hydroxypyrrolidin-1-yl]pyridine-2-carboxamide;[[(hydrazinylidenehydrazinylidene)hydrazinylidene]hydrazinylidene]-hydroperoxy-oxidoazanium;molecular hydrogen;pentacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecayne
• PubChem CID: 159307553
• Molecular Formula: C50H52N18O6
• Molecular Weight: 1001.09 g/mol
• Exact Mass: 1000.43
• IUPAC Name: 4-(4-cyclopropylimidazol-1-yl)-N-(5,6-dihydrotetrazolo[1,5-d][1,4]benzoxazepin-8-yl)-5-[(3S)-3-hydroxypyrrolidin-1-yl]pyridine-2-carboxamide;[[(hydrazinylidenehydrazinylidene)hydrazinylidene]hydrazinylidene]-hydroperoxy-oxidoazanium;molecular hydrogen;pentacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecayne
• SMILES: C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.NN=NN=NN=NN=[N+]([O-])OO.O=C(Nc1cccc2c1OCCn1nnnc1-2)c1cc(-n2cnc(C3CC3)c2)c(N2CC[C@H](O)C2)cn1.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
• InChI: InChI=1S/C25H25N9O3.C25H4.H3N9O3.10H2/c35-16-6-7-32(12-16)22-11-26-19(10-21(22)33-13-20(27-14-33)15-4-5-15)25(36)28-18-3-1-2-17-23(18)37-9-8-34-24(17)29-30-31-34;1-3-5-7-9-11-13-15-17-19-21-23-25-24-22-20-18-16-14-12-10-8-6-4-2;1-2-3-4-5-6-7-8-9(10)12-11;;;;;;;;;;/h1-3,10-11,13-16,35H,4-9,12H2,(H,28,36);1H,2H3;11H,(H2,1,3,5,7);10*1H/t16-;;;;;;;;;;;;/m0............/s1
• InChIKey: MRUIYOIWBCCMFA-LIMRDIMBSA-N
• XLogP: 5.48
• TPSA: 304.18 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 9
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1001.09
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

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'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(4-cyclopropylimidazol-1-yl)-N-(5,6-dihydrotetrazolo[1,5-d][1,4]benzoxazepin-8-yl)-5-[(3S)-3-hydroxypyrrolidin-1-yl]pyridine-2-carboxamide;[[(hydrazinylidenehydrazinylidene)hydrazinylidene]hydrazinylidene]-hydroperoxy-oxidoazanium;molecular hydrogen;pentacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecayne?

The IUPAC name of 4-(4-cyclopropylimidazol-1-yl)-N-(5,6-dihydrotetrazolo[1,5-d][1,4]benzoxazepin-8-yl)-5-[(3S)-3-hydroxypyrrolidin-1-yl]pyridine-2-carboxamide;[[(hydrazinylidenehydrazinylidene)hydrazinylidene]hydrazinylidene]-hydroperoxy-oxidoazanium;molecular hydrogen;pentacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecayne (CID 159307553) is 4-(4-cyclopropylimidazol-1-yl)-N-(5,6-dihydrotetrazolo[1,5-d][1,4]benzoxazepin-8-yl)-5-[(3S)-3-hydroxypyrrolidin-1-yl]pyridine-2-carboxamide;[[(hydrazinylidenehydrazinylidene)hydrazinylidene]hydrazinylidene]-hydroperoxy-oxidoazanium;molecular hydrogen;pentacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecayne.

What is the SMILES notation for 4-(4-cyclopropylimidazol-1-yl)-N-(5,6-dihydrotetrazolo[1,5-d][1,4]benzoxazepin-8-yl)-5-[(3S)-3-hydroxypyrrolidin-1-yl]pyridine-2-carboxamide;[[(hydrazinylidenehydrazinylidene)hydrazinylidene]hydrazinylidene]-hydroperoxy-oxidoazanium;molecular hydrogen;pentacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecayne?

The canonical SMILES for 4-(4-cyclopropylimidazol-1-yl)-N-(5,6-dihydrotetrazolo[1,5-d][1,4]benzoxazepin-8-yl)-5-[(3S)-3-hydroxypyrrolidin-1-yl]pyridine-2-carboxamide;[[(hydrazinylidenehydrazinylidene)hydrazinylidene]hydrazinylidene]-hydroperoxy-oxidoazanium;molecular hydrogen;pentacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecayne is C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.NN=NN=NN=NN=[N+]([O-])OO.O=C(Nc1cccc2c1OCCn1nnnc1-2)c1cc(-n2cnc(C3CC3)c2)c(N2CC[C@H](O)C2)cn1.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].

What is the InChIKey of 4-(4-cyclopropylimidazol-1-yl)-N-(5,6-dihydrotetrazolo[1,5-d][1,4]benzoxazepin-8-yl)-5-[(3S)-3-hydroxypyrrolidin-1-yl]pyridine-2-carboxamide;[[(hydrazinylidenehydrazinylidene)hydrazinylidene]hydrazinylidene]-hydroperoxy-oxidoazanium;molecular hydrogen;pentacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecayne?

The InChIKey is MRUIYOIWBCCMFA-LIMRDIMBSA-N. The full InChI is InChI=1S/C25H25N9O3.C25H4.H3N9O3.10H2/c35-16-6-7-32(12-16)22-11-26-19(10-21(22)33-13-20(27-14-33)15-4-5-15)25(36)28-18-3-1-2-17-23(18)37-9-8-34-24(17)29-30-31-34;1-3-5-7-9-11-13-15-17-19-21-23-25-24-22-20-18-16-14-12-10-8-6-4-2;1-2-3-4-5-6-7-8-9(10)12-11;;;;;;;;;;/h1-3,10-11,13-16,35H,4-9,12H2,(H,28,36);1H,2H3;11H,(H2,1,3,5,7);10*1H/t16-;;;;;;;;;;;;/m0............/s1.

What are the key properties of 4-(4-cyclopropylimidazol-1-yl)-N-(5,6-dihydrotetrazolo[1,5-d][1,4]benzoxazepin-8-yl)-5-[(3S)-3-hydroxypyrrolidin-1-yl]pyridine-2-carboxamide;[[(hydrazinylidenehydrazinylidene)hydrazinylidene]hydrazinylidene]-hydroperoxy-oxidoazanium;molecular hydrogen;pentacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecayne?

4-(4-cyclopropylimidazol-1-yl)-N-(5,6-dihydrotetrazolo[1,5-d][1,4]benzoxazepin-8-yl)-5-[(3S)-3-hydroxypyrrolidin-1-yl]pyridine-2-carboxamide;[[(hydrazinylidenehydrazinylidene)hydrazinylidene]hydrazinylidene]-hydroperoxy-oxidoazanium;molecular hydrogen;pentacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecayne has a molecular weight of 1001.09 g/mol, XLogP of 5.48, 9 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-cyclopropylimidazol-1-yl)-N-(5,6-dihydrotetrazolo[1,5-d][1,4]benzoxazepin-8-yl)-5-[(3S)-3-hydroxypyrrolidin-1-yl]pyridine-2-carboxamide;[[(hydrazinylidenehydrazinylidene)hydrazinylidene]hydrazinylidene]-hydroperoxy-oxidoazanium;molecular hydrogen;pentacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecayne is sourced from PubChem (CID 159307553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).