2-(3-acetyl-6-methylpyrazolo[3,4-f][1,3]benzoxazol-1-yl)acetic acid;(1R,3S,5R)-2-[2-(3-acetyl-6-methylpyrazolo[3,4-f][1,3]benzoxazol-1-yl)acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide;(1R,3S,5R)-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide

C52H52Br2N12O9 — CID 157286449

About 2-(3-acetyl-6-methylpyrazolo[3,4-f][1,3]benzoxazol-1-yl)acetic acid;(1R,3S,5R)-2-[2-(3-acetyl-6-methylpyrazolo[3,4-f][1,3]benzoxazol-1-yl)acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide;(1R,3S,5R)-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide

2-(3-acetyl-6-methylpyrazolo[3,4-f][1,3]benzoxazol-1-yl)acetic acid;(1R,3S,5R)-2-[2-(3-acetyl-6-methylpyrazolo[3,4-f][1,3]benzoxazol-1-yl)acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide;(1R,3S,5R)-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 157286449) has the molecular formula C52H52Br2N12O9 and a molecular weight of 1148.87 g/mol. Its IUPAC name is 2-(3-acetyl-6-methylpyrazolo[3,4-f][1,3]benzoxazol-1-yl)acetic acid;(1R,3S,5R)-2-[2-(3-acetyl-6-methylpyrazolo[3,4-f][1,3]benzoxazol-1-yl)acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide;(1R,3S,5R)-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide.

Molecular Properties

• Compound Name: 2-(3-acetyl-6-methylpyrazolo[3,4-f][1,3]benzoxazol-1-yl)acetic acid;(1R,3S,5R)-2-[2-(3-acetyl-6-methylpyrazolo[3,4-f][1,3]benzoxazol-1-yl)acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide;(1R,3S,5R)-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
• PubChem CID: 157286449
• Molecular Formula: C52H52Br2N12O9
• Molecular Weight: 1148.87 g/mol
• Exact Mass: 1146.23
• IUPAC Name: 2-(3-acetyl-6-methylpyrazolo[3,4-f][1,3]benzoxazol-1-yl)acetic acid;(1R,3S,5R)-2-[2-(3-acetyl-6-methylpyrazolo[3,4-f][1,3]benzoxazol-1-yl)acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide;(1R,3S,5R)-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
• SMILES: CC(=O)c1nn(CC(=O)N2[C@H](C(=O)Nc3nc(Br)ccc3C)C[C@@]3(C)C[C@@H]23)c2cc3nc(C)oc3cc12.CC(=O)c1nn(CC(=O)O)c2cc3nc(C)oc3cc12.Cc1ccc(Br)nc1NC(=O)[C@@H]1C[C@@]2(C)C[C@H]2N1
• InChI: InChI=1S/C26H25BrN6O4.C13H16BrN3O.C13H11N3O4/c1-12-5-6-21(27)29-24(12)30-25(36)18-9-26(4)10-20(26)33(18)22(35)11-32-17-8-16-19(37-14(3)28-16)7-15(17)23(31-32)13(2)34;1-7-3-4-10(14)16-11(7)17-12(18)8-5-13(2)6-9(13)15-8;1-6(17)13-8-3-11-9(14-7(2)20-11)4-10(8)16(15-13)5-12(18)19/h5-8,18,20H,9-11H2,1-4H3,(H,29,30,36);3-4,8-9,15H,5-6H2,1-2H3,(H,16,17,18);3-4H,5H2,1-2H3,(H,18,19)/t18-,20+,26-;8-,9+,13-;/m00./s1
• InChIKey: BAHDKXIYNULKLO-YUAUHZCRSA-N
• XLogP: 8.18
• TPSA: 275.46 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 10
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1148.87
LogP ≤ 5	8.18
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(3-acetyl-6-methylpyrazolo[3,4-f][1,3]benzoxazol-1-yl)acetic acid;(1R,3S,5R)-2-[2-(3-acetyl-6-methylpyrazolo[3,4-f][1,3]benzoxazol-1-yl)acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide;(1R,3S,5R)-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide?

The IUPAC name of 2-(3-acetyl-6-methylpyrazolo[3,4-f][1,3]benzoxazol-1-yl)acetic acid;(1R,3S,5R)-2-[2-(3-acetyl-6-methylpyrazolo[3,4-f][1,3]benzoxazol-1-yl)acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide;(1R,3S,5R)-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 157286449) is 2-(3-acetyl-6-methylpyrazolo[3,4-f][1,3]benzoxazol-1-yl)acetic acid;(1R,3S,5R)-2-[2-(3-acetyl-6-methylpyrazolo[3,4-f][1,3]benzoxazol-1-yl)acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide;(1R,3S,5R)-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide.

What is the SMILES notation for 2-(3-acetyl-6-methylpyrazolo[3,4-f][1,3]benzoxazol-1-yl)acetic acid;(1R,3S,5R)-2-[2-(3-acetyl-6-methylpyrazolo[3,4-f][1,3]benzoxazol-1-yl)acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide;(1R,3S,5R)-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide?

The canonical SMILES for 2-(3-acetyl-6-methylpyrazolo[3,4-f][1,3]benzoxazol-1-yl)acetic acid;(1R,3S,5R)-2-[2-(3-acetyl-6-methylpyrazolo[3,4-f][1,3]benzoxazol-1-yl)acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide;(1R,3S,5R)-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide is CC(=O)c1nn(CC(=O)N2[C@H](C(=O)Nc3nc(Br)ccc3C)C[C@@]3(C)C[C@@H]23)c2cc3nc(C)oc3cc12.CC(=O)c1nn(CC(=O)O)c2cc3nc(C)oc3cc12.Cc1ccc(Br)nc1NC(=O)[C@@H]1C[C@@]2(C)C[C@H]2N1.

What is the InChIKey of 2-(3-acetyl-6-methylpyrazolo[3,4-f][1,3]benzoxazol-1-yl)acetic acid;(1R,3S,5R)-2-[2-(3-acetyl-6-methylpyrazolo[3,4-f][1,3]benzoxazol-1-yl)acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide;(1R,3S,5R)-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide?

The InChIKey is BAHDKXIYNULKLO-YUAUHZCRSA-N. The full InChI is InChI=1S/C26H25BrN6O4.C13H16BrN3O.C13H11N3O4/c1-12-5-6-21(27)29-24(12)30-25(36)18-9-26(4)10-20(26)33(18)22(35)11-32-17-8-16-19(37-14(3)28-16)7-15(17)23(31-32)13(2)34;1-7-3-4-10(14)16-11(7)17-12(18)8-5-13(2)6-9(13)15-8;1-6(17)13-8-3-11-9(14-7(2)20-11)4-10(8)16(15-13)5-12(18)19/h5-8,18,20H,9-11H2,1-4H3,(H,29,30,36);3-4,8-9,15H,5-6H2,1-2H3,(H,16,17,18);3-4H,5H2,1-2H3,(H,18,19)/t18-,20+,26-;8-,9+,13-;/m00./s1.

What are the key properties of 2-(3-acetyl-6-methylpyrazolo[3,4-f][1,3]benzoxazol-1-yl)acetic acid;(1R,3S,5R)-2-[2-(3-acetyl-6-methylpyrazolo[3,4-f][1,3]benzoxazol-1-yl)acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide;(1R,3S,5R)-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide?

2-(3-acetyl-6-methylpyrazolo[3,4-f][1,3]benzoxazol-1-yl)acetic acid;(1R,3S,5R)-2-[2-(3-acetyl-6-methylpyrazolo[3,4-f][1,3]benzoxazol-1-yl)acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide;(1R,3S,5R)-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 1148.87 g/mol, XLogP of 8.18, 10 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-acetyl-6-methylpyrazolo[3,4-f][1,3]benzoxazol-1-yl)acetic acid;(1R,3S,5R)-2-[2-(3-acetyl-6-methylpyrazolo[3,4-f][1,3]benzoxazol-1-yl)acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide;(1R,3S,5R)-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 157286449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).