1-[(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]-3-phenylurea

C30H27N5O4 — CID 46884017

About 1-[(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]-3-phenylurea

1-[(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]-3-phenylurea (PubChem CID 46884017) has the molecular formula C30H27N5O4 and a molecular weight of 521.58 g/mol. Its IUPAC name is 1-[(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]-3-phenylurea.

Molecular Properties

• Compound Name: 1-[(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]-3-phenylurea
• PubChem CID: 46884017
• Molecular Formula: C30H27N5O4
• Molecular Weight: 521.58 g/mol
• Exact Mass: 521.21
• IUPAC Name: 1-[(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]-3-phenylurea
• SMILES: Cn1cc(/C=C2\Oc3ccc(NC(=O)Nc4ccccc4)cc3C2=O)c2c(N3CC4CCC(C3)O4)ccnc21
• InChI: InChI=1S/C30H27N5O4/c1-34-15-18(27-24(11-12-31-29(27)34)35-16-21-8-9-22(17-35)38-21)13-26-28(36)23-14-20(7-10-25(23)39-26)33-30(37)32-19-5-3-2-4-6-19/h2-7,10-15,21-22H,8-9,16-17H2,1H3,(H2,32,33,37)/b26-13-
• InChIKey: IJQUXMBGKVMPBK-ZMFRSBBQSA-N
• XLogP: 5.20
• TPSA: 97.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.58
LogP ≤ 5	5.20
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-[(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]-3-phenylurea?

The IUPAC name of 1-[(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]-3-phenylurea (CID 46884017) is 1-[(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]-3-phenylurea.

What is the SMILES notation for 1-[(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]-3-phenylurea?

The canonical SMILES for 1-[(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]-3-phenylurea is Cn1cc(/C=C2\Oc3ccc(NC(=O)Nc4ccccc4)cc3C2=O)c2c(N3CC4CCC(C3)O4)ccnc21.

What is the InChIKey of 1-[(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]-3-phenylurea?

The InChIKey is IJQUXMBGKVMPBK-ZMFRSBBQSA-N. The full InChI is InChI=1S/C30H27N5O4/c1-34-15-18(27-24(11-12-31-29(27)34)35-16-21-8-9-22(17-35)38-21)13-26-28(36)23-14-20(7-10-25(23)39-26)33-30(37)32-19-5-3-2-4-6-19/h2-7,10-15,21-22H,8-9,16-17H2,1H3,(H2,32,33,37)/b26-13-.

What are the key properties of 1-[(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]-3-phenylurea?

1-[(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]-3-phenylurea has a molecular weight of 521.58 g/mol, XLogP of 5.20, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(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]-3-phenylurea is sourced from PubChem (CID 46884017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).