1-[2-(dimethylamino)ethyl]-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

C28H32N6O4 — CID 46883920

About 1-[2-(dimethylamino)ethyl]-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-[2-(dimethylamino)ethyl]-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 46883920) has the molecular formula C28H32N6O4 and a molecular weight of 516.60 g/mol. Its IUPAC name is 1-[2-(dimethylamino)ethyl]-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-[2-(dimethylamino)ethyl]-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: 46883920
• Molecular Formula: C28H32N6O4
• Molecular Weight: 516.60 g/mol
• Exact Mass: 516.25
• IUPAC Name: 1-[2-(dimethylamino)ethyl]-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: CN(C)CCNC(=O)Nc1ccc2c(c1)C(=O)/C(=C/c1cn(C)c3nccc(N4CC5CCC(C4)O5)c13)O2
• InChI: InChI=1S/C28H32N6O4/c1-32(2)11-10-30-28(36)31-18-4-7-23-21(13-18)26(35)24(38-23)12-17-14-33(3)27-25(17)22(8-9-29-27)34-15-19-5-6-20(16-34)37-19/h4,7-9,12-14,19-20H,5-6,10-11,15-16H2,1-3H3,(H2,30,31,36)/b24-12-
• InChIKey: QLZLMKFQCVKBLY-MSXFZWOLSA-N
• XLogP: 3.24
• TPSA: 100.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.60
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	2
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 1-[2-(dimethylamino)ethyl]-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-[2-(dimethylamino)ethyl]-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 46883920) is 1-[2-(dimethylamino)ethyl]-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-[2-(dimethylamino)ethyl]-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-[2-(dimethylamino)ethyl]-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 CN(C)CCNC(=O)Nc1ccc2c(c1)C(=O)/C(=C/c1cn(C)c3nccc(N4CC5CCC(C4)O5)c13)O2.

What is the InChIKey of 1-[2-(dimethylamino)ethyl]-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 QLZLMKFQCVKBLY-MSXFZWOLSA-N. The full InChI is InChI=1S/C28H32N6O4/c1-32(2)11-10-30-28(36)31-18-4-7-23-21(13-18)26(35)24(38-23)12-17-14-33(3)27-25(17)22(8-9-29-27)34-15-19-5-6-20(16-34)37-19/h4,7-9,12-14,19-20H,5-6,10-11,15-16H2,1-3H3,(H2,30,31,36)/b24-12-.

What are the key properties of 1-[2-(dimethylamino)ethyl]-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-[2-(dimethylamino)ethyl]-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 516.60 g/mol, XLogP of 3.24, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(dimethylamino)ethyl]-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 46883920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).