5-chloro-1-methylpyrrolo[2,3-b]pyridine;5-(5-chloro-1-methylpyrrolo[2,3-b]pyridin-3-yl)-3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-6-methyl-5,6-dihydro-2H-1,2,4-oxadiazine;formic acid;3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-6-methyl-5,6-dihydro-2H-1,2,4-oxadiazin-5-ol

C45H48Cl2N14O7 — CID 159877746

About 5-chloro-1-methylpyrrolo[2,3-b]pyridine;5-(5-chloro-1-methylpyrrolo[2,3-b]pyridin-3-yl)-3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-6-methyl-5,6-dihydro-2H-1,2,4-oxadiazine;formic acid;3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-6-methyl-5,6-dihydro-2H-1,2,4-oxadiazin-5-ol

5-chloro-1-methylpyrrolo[2,3-b]pyridine;5-(5-chloro-1-methylpyrrolo[2,3-b]pyridin-3-yl)-3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-6-methyl-5,6-dihydro-2H-1,2,4-oxadiazine;formic acid;3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-6-methyl-5,6-dihydro-2H-1,2,4-oxadiazin-5-ol (PubChem CID 159877746) has the molecular formula C45H48Cl2N14O7 and a molecular weight of 967.88 g/mol. Its IUPAC name is 5-chloro-1-methylpyrrolo[2,3-b]pyridine;5-(5-chloro-1-methylpyrrolo[2,3-b]pyridin-3-yl)-3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-6-methyl-5,6-dihydro-2H-1,2,4-oxadiazine;formic acid;3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-6-methyl-5,6-dihydro-2H-1,2,4-oxadiazin-5-ol.

Molecular Properties

• Compound Name: 5-chloro-1-methylpyrrolo[2,3-b]pyridine;5-(5-chloro-1-methylpyrrolo[2,3-b]pyridin-3-yl)-3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-6-methyl-5,6-dihydro-2H-1,2,4-oxadiazine;formic acid;3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-6-methyl-5,6-dihydro-2H-1,2,4-oxadiazin-5-ol
• PubChem CID: 159877746
• Molecular Formula: C45H48Cl2N14O7
• Molecular Weight: 967.88 g/mol
• Exact Mass: 966.32
• IUPAC Name: 5-chloro-1-methylpyrrolo[2,3-b]pyridine;5-(5-chloro-1-methylpyrrolo[2,3-b]pyridin-3-yl)-3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-6-methyl-5,6-dihydro-2H-1,2,4-oxadiazine;formic acid;3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-6-methyl-5,6-dihydro-2H-1,2,4-oxadiazin-5-ol
• SMILES: COc1nc(C2=NC(O)C(C)ON2)ccc1-n1cnc(C)c1.COc1nc(C2=NC(c3cn(C)c4ncc(Cl)cc34)C(C)ON2)ccc1-n1cnc(C)c1.Cn1ccc2cc(Cl)cnc21.O=CO
• InChI: InChI=1S/C22H22ClN7O2.C14H17N5O3.C8H7ClN2.CH2O2/c1-12-9-30(11-25-12)18-6-5-17(26-22(18)31-4)20-27-19(13(2)32-28-20)16-10-29(3)21-15(16)7-14(23)8-24-21;1-8-6-19(7-15-8)11-5-4-10(16-14(11)21-3)12-17-13(20)9(2)22-18-12;1-11-3-2-6-4-7(9)5-10-8(6)11;2-1-3/h5-11,13,19H,1-4H3,(H,27,28);4-7,9,13,20H,1-3H3,(H,17,18);2-5H,1H3;1H,(H,2,3)
• InChIKey: NTCZBTKSMVDGOG-UHFFFAOYSA-N
• XLogP: 6.04
• TPSA: 240.29 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 20
• Rotatable Bonds: 7
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	967.88
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-methylpyrrolo[2,3-b]pyridine;5-(5-chloro-1-methylpyrrolo[2,3-b]pyridin-3-yl)-3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-6-methyl-5,6-dihydro-2H-1,2,4-oxadiazine;formic acid;3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-6-methyl-5,6-dihydro-2H-1,2,4-oxadiazin-5-ol?

The IUPAC name of 5-chloro-1-methylpyrrolo[2,3-b]pyridine;5-(5-chloro-1-methylpyrrolo[2,3-b]pyridin-3-yl)-3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-6-methyl-5,6-dihydro-2H-1,2,4-oxadiazine;formic acid;3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-6-methyl-5,6-dihydro-2H-1,2,4-oxadiazin-5-ol (CID 159877746) is 5-chloro-1-methylpyrrolo[2,3-b]pyridine;5-(5-chloro-1-methylpyrrolo[2,3-b]pyridin-3-yl)-3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-6-methyl-5,6-dihydro-2H-1,2,4-oxadiazine;formic acid;3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-6-methyl-5,6-dihydro-2H-1,2,4-oxadiazin-5-ol.

What is the SMILES notation for 5-chloro-1-methylpyrrolo[2,3-b]pyridine;5-(5-chloro-1-methylpyrrolo[2,3-b]pyridin-3-yl)-3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-6-methyl-5,6-dihydro-2H-1,2,4-oxadiazine;formic acid;3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-6-methyl-5,6-dihydro-2H-1,2,4-oxadiazin-5-ol?

The canonical SMILES for 5-chloro-1-methylpyrrolo[2,3-b]pyridine;5-(5-chloro-1-methylpyrrolo[2,3-b]pyridin-3-yl)-3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-6-methyl-5,6-dihydro-2H-1,2,4-oxadiazine;formic acid;3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-6-methyl-5,6-dihydro-2H-1,2,4-oxadiazin-5-ol is COc1nc(C2=NC(O)C(C)ON2)ccc1-n1cnc(C)c1.COc1nc(C2=NC(c3cn(C)c4ncc(Cl)cc34)C(C)ON2)ccc1-n1cnc(C)c1.Cn1ccc2cc(Cl)cnc21.O=CO.

What is the InChIKey of 5-chloro-1-methylpyrrolo[2,3-b]pyridine;5-(5-chloro-1-methylpyrrolo[2,3-b]pyridin-3-yl)-3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-6-methyl-5,6-dihydro-2H-1,2,4-oxadiazine;formic acid;3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-6-methyl-5,6-dihydro-2H-1,2,4-oxadiazin-5-ol?

The InChIKey is NTCZBTKSMVDGOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN7O2.C14H17N5O3.C8H7ClN2.CH2O2/c1-12-9-30(11-25-12)18-6-5-17(26-22(18)31-4)20-27-19(13(2)32-28-20)16-10-29(3)21-15(16)7-14(23)8-24-21;1-8-6-19(7-15-8)11-5-4-10(16-14(11)21-3)12-17-13(20)9(2)22-18-12;1-11-3-2-6-4-7(9)5-10-8(6)11;2-1-3/h5-11,13,19H,1-4H3,(H,27,28);4-7,9,13,20H,1-3H3,(H,17,18);2-5H,1H3;1H,(H,2,3).

What are the key properties of 5-chloro-1-methylpyrrolo[2,3-b]pyridine;5-(5-chloro-1-methylpyrrolo[2,3-b]pyridin-3-yl)-3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-6-methyl-5,6-dihydro-2H-1,2,4-oxadiazine;formic acid;3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-6-methyl-5,6-dihydro-2H-1,2,4-oxadiazin-5-ol?

5-chloro-1-methylpyrrolo[2,3-b]pyridine;5-(5-chloro-1-methylpyrrolo[2,3-b]pyridin-3-yl)-3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-6-methyl-5,6-dihydro-2H-1,2,4-oxadiazine;formic acid;3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-6-methyl-5,6-dihydro-2H-1,2,4-oxadiazin-5-ol has a molecular weight of 967.88 g/mol, XLogP of 6.04, 7 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-1-methylpyrrolo[2,3-b]pyridine;5-(5-chloro-1-methylpyrrolo[2,3-b]pyridin-3-yl)-3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-6-methyl-5,6-dihydro-2H-1,2,4-oxadiazine;formic acid;3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-6-methyl-5,6-dihydro-2H-1,2,4-oxadiazin-5-ol is sourced from PubChem (CID 159877746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).