[(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-4-yl] N,N-dimethylcarbamate

C26H26N4O5 — CID 46185740

About [(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-4-yl] N,N-dimethylcarbamate

[(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-4-yl] N,N-dimethylcarbamate (PubChem CID 46185740) has the molecular formula C26H26N4O5 and a molecular weight of 474.52 g/mol. Its IUPAC name is [(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-4-yl] N,N-dimethylcarbamate.

Molecular Properties

• Compound Name: [(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-4-yl] N,N-dimethylcarbamate
• PubChem CID: 46185740
• Molecular Formula: C26H26N4O5
• Molecular Weight: 474.52 g/mol
• Exact Mass: 474.19
• IUPAC Name: [(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-4-yl] N,N-dimethylcarbamate
• SMILES: CN(C)C(=O)Oc1cccc2c1C(=O)/C(=C/c1cn(C)c3nccc(N4CC5CCC(C4)O5)c13)O2
• InChI: InChI=1S/C26H26N4O5/c1-28(2)26(32)35-20-6-4-5-19-23(20)24(31)21(34-19)11-15-12-29(3)25-22(15)18(9-10-27-25)30-13-16-7-8-17(14-30)33-16/h4-6,9-12,16-17H,7-8,13-14H2,1-3H3/b21-11-
• InChIKey: ZSUCZHDOUDNMGC-NHDPSOOVSA-N
• XLogP: 3.62
• TPSA: 86.13 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.52
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(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-4-yl] N,N-dimethylcarbamate?

The IUPAC name of [(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-4-yl] N,N-dimethylcarbamate (CID 46185740) is [(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-4-yl] N,N-dimethylcarbamate.

What is the SMILES notation for [(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-4-yl] N,N-dimethylcarbamate?

The canonical SMILES for [(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-4-yl] N,N-dimethylcarbamate is CN(C)C(=O)Oc1cccc2c1C(=O)/C(=C/c1cn(C)c3nccc(N4CC5CCC(C4)O5)c13)O2.

What is the InChIKey of [(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-4-yl] N,N-dimethylcarbamate?

The InChIKey is ZSUCZHDOUDNMGC-NHDPSOOVSA-N. The full InChI is InChI=1S/C26H26N4O5/c1-28(2)26(32)35-20-6-4-5-19-23(20)24(31)21(34-19)11-15-12-29(3)25-22(15)18(9-10-27-25)30-13-16-7-8-17(14-30)33-16/h4-6,9-12,16-17H,7-8,13-14H2,1-3H3/b21-11-.

What are the key properties of [(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-4-yl] N,N-dimethylcarbamate?

[(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-4-yl] N,N-dimethylcarbamate has a molecular weight of 474.52 g/mol, XLogP of 3.62, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(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-4-yl] N,N-dimethylcarbamate is sourced from PubChem (CID 46185740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).