1-[3-[2-methoxyethyl(methyl)amino]propyl]-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

C31H38N6O5 — CID 44541103

About 1-[3-[2-methoxyethyl(methyl)amino]propyl]-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-[3-[2-methoxyethyl(methyl)amino]propyl]-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 44541103) has the molecular formula C31H38N6O5 and a molecular weight of 574.68 g/mol. Its IUPAC name is 1-[3-[2-methoxyethyl(methyl)amino]propyl]-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-[3-[2-methoxyethyl(methyl)amino]propyl]-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: 44541103
• Molecular Formula: C31H38N6O5
• Molecular Weight: 574.68 g/mol
• Exact Mass: 574.29
• IUPAC Name: 1-[3-[2-methoxyethyl(methyl)amino]propyl]-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: COCCN(C)CCCNC(=O)Nc1ccc2c(c1)C(=O)/C(=C/c1cn(C)c3nccc(N4CC5CCC(C4)O5)c13)O2
• InChI: InChI=1S/C31H38N6O5/c1-35(13-14-40-3)12-4-10-33-31(39)34-21-5-8-26-24(16-21)29(38)27(42-26)15-20-17-36(2)30-28(20)25(9-11-32-30)37-18-22-6-7-23(19-37)41-22/h5,8-9,11,15-17,22-23H,4,6-7,10,12-14,18-19H2,1-3H3,(H2,33,34,39)/b27-15-
• InChIKey: ZHVSAFMLRXOYBV-DICXZTSXSA-N
• XLogP: 3.65
• TPSA: 110.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.68
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-methoxyethyl(methyl)amino]propyl]-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-[3-[2-methoxyethyl(methyl)amino]propyl]-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 44541103) is 1-[3-[2-methoxyethyl(methyl)amino]propyl]-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-[3-[2-methoxyethyl(methyl)amino]propyl]-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-[3-[2-methoxyethyl(methyl)amino]propyl]-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 COCCN(C)CCCNC(=O)Nc1ccc2c(c1)C(=O)/C(=C/c1cn(C)c3nccc(N4CC5CCC(C4)O5)c13)O2.

What is the InChIKey of 1-[3-[2-methoxyethyl(methyl)amino]propyl]-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 ZHVSAFMLRXOYBV-DICXZTSXSA-N. The full InChI is InChI=1S/C31H38N6O5/c1-35(13-14-40-3)12-4-10-33-31(39)34-21-5-8-26-24(16-21)29(38)27(42-26)15-20-17-36(2)30-28(20)25(9-11-32-30)37-18-22-6-7-23(19-37)41-22/h5,8-9,11,15-17,22-23H,4,6-7,10,12-14,18-19H2,1-3H3,(H2,33,34,39)/b27-15-.

What are the key properties of 1-[3-[2-methoxyethyl(methyl)amino]propyl]-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-[3-[2-methoxyethyl(methyl)amino]propyl]-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 574.68 g/mol, XLogP of 3.65, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[2-methoxyethyl(methyl)amino]propyl]-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 44541103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).