1-methyl-3-[(2Z)-2-[[1-methyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrrolo[2,3-b]pyridin-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]urea

C25H25N5O4 — CID 44540925

About 1-methyl-3-[(2Z)-2-[[1-methyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrrolo[2,3-b]pyridin-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]urea

1-methyl-3-[(2Z)-2-[[1-methyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrrolo[2,3-b]pyridin-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]urea (PubChem CID 44540925) has the molecular formula C25H25N5O4 and a molecular weight of 459.51 g/mol. Its IUPAC name is 1-methyl-3-[(2Z)-2-[[1-methyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrrolo[2,3-b]pyridin-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]urea.

Molecular Properties

• Compound Name: 1-methyl-3-[(2Z)-2-[[1-methyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrrolo[2,3-b]pyridin-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]urea
• PubChem CID: 44540925
• Molecular Formula: C25H25N5O4
• Molecular Weight: 459.51 g/mol
• Exact Mass: 459.19
• IUPAC Name: 1-methyl-3-[(2Z)-2-[[1-methyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrrolo[2,3-b]pyridin-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]urea
• SMILES: CNC(=O)Nc1ccc2c(c1)C(=O)/C(=C/c1cn(C)c3nccc(N4CC5CCC(C4)O5)c13)O2
• InChI: InChI=1S/C25H25N5O4/c1-26-25(32)28-15-3-6-20-18(10-15)23(31)21(34-20)9-14-11-29(2)24-22(14)19(7-8-27-24)30-12-16-4-5-17(13-30)33-16/h3,6-11,16-17H,4-5,12-13H2,1-2H3,(H2,26,28,32)/b21-9-
• InChIKey: SWAWWPBWXKGURA-NKVSQWTQSA-N
• XLogP: 3.31
• TPSA: 97.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.51
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[(2Z)-2-[[1-methyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrrolo[2,3-b]pyridin-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]urea?

The IUPAC name of 1-methyl-3-[(2Z)-2-[[1-methyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrrolo[2,3-b]pyridin-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]urea (CID 44540925) is 1-methyl-3-[(2Z)-2-[[1-methyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrrolo[2,3-b]pyridin-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]urea.

What is the SMILES notation for 1-methyl-3-[(2Z)-2-[[1-methyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrrolo[2,3-b]pyridin-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]urea?

The canonical SMILES for 1-methyl-3-[(2Z)-2-[[1-methyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrrolo[2,3-b]pyridin-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]urea is CNC(=O)Nc1ccc2c(c1)C(=O)/C(=C/c1cn(C)c3nccc(N4CC5CCC(C4)O5)c13)O2.

What is the InChIKey of 1-methyl-3-[(2Z)-2-[[1-methyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrrolo[2,3-b]pyridin-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]urea?

The InChIKey is SWAWWPBWXKGURA-NKVSQWTQSA-N. The full InChI is InChI=1S/C25H25N5O4/c1-26-25(32)28-15-3-6-20-18(10-15)23(31)21(34-20)9-14-11-29(2)24-22(14)19(7-8-27-24)30-12-16-4-5-17(13-30)33-16/h3,6-11,16-17H,4-5,12-13H2,1-2H3,(H2,26,28,32)/b21-9-.

What are the key properties of 1-methyl-3-[(2Z)-2-[[1-methyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrrolo[2,3-b]pyridin-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]urea?

1-methyl-3-[(2Z)-2-[[1-methyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrrolo[2,3-b]pyridin-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]urea has a molecular weight of 459.51 g/mol, XLogP of 3.31, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-methyl-3-[(2Z)-2-[[1-methyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrrolo[2,3-b]pyridin-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]urea is sourced from PubChem (CID 44540925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).